Diff of the two buildlogs: -- --- b1/build.log 2025-11-12 15:28:11.719338340 +0000 +++ b2/build.log 2025-11-12 15:58:27.020900273 +0000 @@ -1,7 +1,6 @@ -W: cgroups are not available on the host, not using them. I: pbuilder: network access will be disabled during build -I: Current time: Wed Nov 12 02:42:59 -12 2025 -I: pbuilder-time-stamp: 1762958579 +I: Current time: Wed Dec 16 11:51:54 +14 2026 +I: pbuilder-time-stamp: 1797371514 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -36,52 +35,85 @@ dpkg-source: info: applying no-fatal-warnings.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/860644/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Dec 15 21:52 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="3" [2]="3" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.3.3(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 nocheck' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='860644' - PS1='# ' - PS2='> ' + INVOCATION_ID=e232e13297ce4a10bf9069bdadb69ca7 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1956304 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.o1431wy3/pbuilderrc_tdQg --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.o1431wy3/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-14.dsc' - SUDO_GID='109' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/sbin/chroot' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.o1431wy3/pbuilderrc_zaEZ --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.o1431wy3/b2 --logfile b2/build.log openbabel_3.1.1+dfsg-14.dsc' + SUDO_GID=109 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.12.48+deb13-cloud-arm64 #1 SMP Debian 6.12.48-1 (2025-09-20) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.12.48+deb13-cloud-arm64 #1 SMP Debian 6.12.48-1 (2025-09-20) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/860644/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -673,7 +705,7 @@ Get: 506 http://deb.debian.org/debian unstable/main arm64 texlive-latex-recommended all 2025.20250927-4 [8509 kB] Get: 507 http://deb.debian.org/debian unstable/main arm64 texlive-pictures all 2025.20250927-4 [23.6 MB] Get: 508 http://deb.debian.org/debian unstable/main arm64 texlive-latex-extra all 2025.20250927-3 [27.7 MB] -Fetched 463 MB in 4s (131 MB/s) +Fetched 463 MB in 5s (88.2 MB/s) Preconfiguring packages ... Selecting previously unselected package libsystemd-shared:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19968 files and directories currently installed.) @@ -2312,8 +2344,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Wed Nov 12 14:44:14 UTC 2025. -Universal Time is now: Wed Nov 12 14:44:14 UTC 2025. +Local time is now: Tue Dec 15 21:54:47 UTC 2026. +Universal Time is now: Tue Dec 15 21:54:47 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:arm64 (1.83.0-5) ... @@ -2780,7 +2812,11 @@ Solving dependencies... 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-14_source.changes +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-14_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-14 dpkg-buildpackage: info: source distribution unstable @@ -2798,8 +2834,8 @@ dh_autoreconf -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' -dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/aarch64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON -DCMAKE_POLICY_VERSION_MINIMUM=3.5 - cd builddir && DEB_PYTHON_INSTALL_LAYOUT=deb PKG_CONFIG=/usr/bin/pkg-config cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/aarch64-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/aarch64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON -DCMAKE_POLICY_VERSION_MINIMUM=3.5 .. +dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/aarch64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON -DCMAKE_POLICY_VERSION_MINIMUM=3.5 -DENABLE_TESTS=OFF + cd builddir && DEB_PYTHON_INSTALL_LAYOUT=deb PKG_CONFIG=/usr/bin/pkg-config cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/aarch64-linux-gnu -DBUILD_TESTING:BOOL=OFF -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/aarch64-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON -DCMAKE_POLICY_VERSION_MINIMUM=3.5 -DENABLE_TESTS=OFF .. CMake Deprecation Warning at CMakeLists.txt:3 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. @@ -2947,25 +2983,6 @@ -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built -CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): - Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules - are removed. Run "cmake --help-policy CMP0148" for policy details. Use - the cmake_policy command to set the policy and suppress this warning. - -Call Stack (most recent call first): - test/CMakeLists.txt:226 (include) -This warning is for project developers. Use -Wno-dev to suppress it. - --- Found PythonInterp: /usr/bin/python3 (found version "3.13.9") -CMake Warning (dev) at cmake/modules/UsePythonTest.cmake:29 (FIND_PACKAGE): - Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules - are removed. Run "cmake --help-policy CMP0148" for policy details. Use - the cmake_policy command to set the policy and suppress this warning. - -Call Stack (most recent call first): - test/CMakeLists.txt:250 (include) -This warning is for project developers. Use -Wno-dev to suppress it. - CMake Deprecation Warning at scripts/CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 3.10 will be removed from a future version of CMake. @@ -2984,6 +3001,7 @@ This warning is for project developers. Use -Wno-dev to suppress it. +-- Found PythonInterp: /usr/bin/python3 (found version "3.13.9") CMake Warning (dev) at scripts/CMakeLists.txt:50 (find_package): Policy CMP0148 is not set: The FindPythonInterp and FindPythonLibs modules are removed. Run "cmake --help-policy CMP0148" for policy details. Use @@ -2996,11 +3014,12 @@ -- Found Perl: /usr/bin/perl (found version "5.40.1") -- Found PerlLibs: /usr/lib/aarch64-linux-gnu/libperl.so.5.40 (found version "5.40.1") -- Perl bindings will be compiled --- Configuring done (9.0s) --- Generating done (0.4s) +-- Configuring done (21.2s) +-- Generating done (1.2s) CMake Warning: Manually-specified variables were not used by the project: + BUILD_TESTING CMAKE_EXPORT_NO_PACKAGE_REGISTRY CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY CMAKE_POLICY_VERSION_MINIMUM @@ -3025,29 +3044,29 @@ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o -[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp +[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp +[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem 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-DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data.cpp.o -MF CMakeFiles/openbabel.dir/data.cpp.o.d -o CMakeFiles/openbabel.dir/data.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: @@ -3076,12 +3095,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp -[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp -[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: @@ -3095,8 +3112,23 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o +[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp +[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp +[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3113,19 +3145,19 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21: +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3137,24 +3169,11 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/graphsym.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp @@ -3172,8 +3191,6 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: @@ -3187,6 +3204,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: @@ -3203,8 +3224,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o @@ -3221,7 +3240,7 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp @@ -3229,10 +3248,8 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: @@ -3260,24 +3281,20 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o +[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER 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src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3309,12 +3330,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -3333,6 +3350,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3345,13 +3364,13 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: @@ -3366,26 +3385,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o +[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); @@ -3401,24 +3402,44 @@ /usr/include/c++/15/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o +[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ 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object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o +[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp -[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o +[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON 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src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o +[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/squareplanar.cpp -[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o +[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 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src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o +[ 16%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp +[ 16%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); @@ -3453,8 +3474,6 @@ /usr/include/c++/15/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: @@ -3467,7 +3486,7 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 15%] Linking CXX shared library ../lib/aarch64-linux-gnu/libopenbabel.so +[ 17%] Linking CXX shared library ../lib/aarch64-linux-gnu/libopenbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -3481,87 +3500,116 @@ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/openbabel.dir/link.d -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o CMakeFiles/openbabel.dir/base.cpp.o CMakeFiles/openbabel.dir/bitvec.cpp.o CMakeFiles/openbabel.dir/bond.cpp.o CMakeFiles/openbabel.dir/bondtyper.cpp.o CMakeFiles/openbabel.dir/builder.cpp.o CMakeFiles/openbabel.dir/canon.cpp.o CMakeFiles/openbabel.dir/chains.cpp.o CMakeFiles/openbabel.dir/chargemodel.cpp.o CMakeFiles/openbabel.dir/data.cpp.o CMakeFiles/openbabel.dir/data_utilities.cpp.o CMakeFiles/openbabel.dir/descriptor.cpp.o CMakeFiles/openbabel.dir/elements.cpp.o CMakeFiles/openbabel.dir/fingerprint.cpp.o CMakeFiles/openbabel.dir/forcefield.cpp.o CMakeFiles/openbabel.dir/format.cpp.o CMakeFiles/openbabel.dir/generic.cpp.o CMakeFiles/openbabel.dir/graphsym.cpp.o CMakeFiles/openbabel.dir/grid.cpp.o CMakeFiles/openbabel.dir/griddata.cpp.o CMakeFiles/openbabel.dir/isomorphism.cpp.o CMakeFiles/openbabel.dir/kekulize.cpp.o CMakeFiles/openbabel.dir/locale.cpp.o CMakeFiles/openbabel.dir/matrix.cpp.o CMakeFiles/openbabel.dir/mcdlutil.cpp.o CMakeFiles/openbabel.dir/molchrg.cpp.o CMakeFiles/openbabel.dir/mol.cpp.o CMakeFiles/openbabel.dir/obconversion.cpp.o CMakeFiles/openbabel.dir/oberror.cpp.o CMakeFiles/openbabel.dir/obfunctions.cpp.o CMakeFiles/openbabel.dir/obiter.cpp.o CMakeFiles/openbabel.dir/obutil.cpp.o CMakeFiles/openbabel.dir/op.cpp.o CMakeFiles/openbabel.dir/parsmart.cpp.o CMakeFiles/openbabel.dir/patty.cpp.o CMakeFiles/openbabel.dir/phmodel.cpp.o CMakeFiles/openbabel.dir/plugin.cpp.o CMakeFiles/openbabel.dir/pointgroup.cpp.o CMakeFiles/openbabel.dir/query.cpp.o CMakeFiles/openbabel.dir/rand.cpp.o CMakeFiles/openbabel.dir/reactionfacade.cpp.o CMakeFiles/openbabel.dir/residue.cpp.o CMakeFiles/openbabel.dir/ring.cpp.o CMakeFiles/openbabel.dir/rotamer.cpp.o CMakeFiles/openbabel.dir/rotor.cpp.o CMakeFiles/openbabel.dir/spectrophore.cpp.o CMakeFiles/openbabel.dir/tautomer.cpp.o CMakeFiles/openbabel.dir/tokenst.cpp.o CMakeFiles/openbabel.dir/transform.cpp.o CMakeFiles/openbabel.dir/typer.cpp.o CMakeFiles/openbabel.dir/obmolecformat.cpp.o CMakeFiles/openbabel.dir/conformersearch.cpp.o CMakeFiles/openbabel.dir/confsearch.cpp.o CMakeFiles/openbabel.dir/distgeom.cpp.o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o CMakeFiles/openbabel.dir/depict/depict.cpp.o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o CMakeFiles/openbabel.dir/math/transform3d.cpp.o CMakeFiles/openbabel.dir/math/vector3.cpp.o CMakeFiles/openbabel.dir/math/align.cpp.o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o CMakeFiles/openbabel.dir/stereo/perception.cpp.o CMakeFiles/openbabel.dir/stereo/facade.cpp.o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_symlink_library ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 ../lib/aarch64-linux-gnu/libopenbabel.so.7 ../lib/aarch64-linux-gnu/libopenbabel.so make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 15%] Built target openbabel +[ 17%] Built target openbabel make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake "--color=" -make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake "--color=" make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src 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src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -[ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS 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src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o +make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build +make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build +make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o +[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o +[ 17%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp [ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS 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src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o +[ 17%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o +[ 17%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp +[ 17%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o +[ 17%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o [ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp -[ 17%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3569,23 +3617,20 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3598,7 +3643,7 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3606,25 +3651,28 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3632,41 +3680,35 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3681,135 +3723,108 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 18%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: +[ 18%] Linking CXX shared module ../../lib/aarch64-linux-gnu/copyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function | ^~~~~~~~~~~~~~~ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 20%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 18%] Built target copyformat +[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp +[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp +[ 19%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 20%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 20%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp -[ 20%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: +[ 20%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3820,46 +3835,28 @@ from /usr/include/c++/15/istream:42, from /usr/include/c++/15/sstream:42, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp +[ 22%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3876,27 +3873,73 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/15/cstdio:47, + from /usr/include/c++/15/ext/string_conversions.h:47, + from /usr/include/c++/15/bits/basic_string.h:4444, + from /usr/include/c++/15/string:56: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] + 739 | snprintf(scharge, 3, "%+d", charge); + | ^~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] + 739 | snprintf(scharge, 3, "%+d", charge); + | ^~~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 23%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp -[ 21%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_descriptors.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 +[ 23%] Linking CXX shared module ../../lib/aarch64-linux-gnu/asciiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -3905,24 +3948,29 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 21%] Built target plugin_descriptors -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: +[ 23%] Built target asciiformat +[ 23%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp +[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: +[ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3930,71 +3978,41 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp -[ 21%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_fingerprints.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 21%] Built target plugin_fingerprints -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp -[ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4004,14 +4022,18 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 22%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mol2format.so +[ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp +[ 23%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mol2format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o +: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4021,28 +4043,21 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 22%] Built target mol2format -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 22%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: +[ 23%] Built target mol2format +[ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp +[ 23%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 23%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_fingerprints.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4071,17 +4086,35 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake "--color=" +[ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build +[ 23%] Built target plugin_fingerprints +make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 22%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4091,12 +4124,21 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 23%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp +[ 23%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp +[ 24%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4111,107 +4153,51 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2865 | snprintf(tcount, 10, "%d", hcount); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/15/cstdio:47, - from /usr/include/c++/15/ext/string_conversions.h:47, - from /usr/include/c++/15/bits/basic_string.h:4444, - from /usr/include/c++/15/string:56: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2865 | snprintf(tcount, 10, "%d", hcount); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2857 | snprintf(tcount, 10, "%d", i); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: +[ 25%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pdbformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'void OpenBabel::OBMol2Cansmi::ToCansmilesString(OpenBabel::OBCanSmiNode*, std::string&, OpenBabel::OBBitVec&, std::vector&, std::vector&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:3531:32: warning: '%d' directive output may be truncated writing between 1 and 11 bytes into a region of size 8 [-Wformat-truncation=] - 3531 | snprintf(digits, 8, "%d", bci->ringdigit); - | ^~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:3531:31: note: directive argument in the range [-2147483648, 99] - 3531 | snprintf(digits, 8, "%d", bci->ringdigit); - | ^~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void OpenBabel::OBMol2Cansmi::ToCansmilesString(OpenBabel::OBCanSmiNode*, std::string&, OpenBabel::OBBitVec&, std::vector&, std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:3531:19: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 12 bytes into a destination of size 8 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19: +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 25%] Built target pdbformat +[ 25%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4219,109 +4205,33 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp -make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp -[ 24%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/15/cstdio:47, - from /usr/include/c++/15/ext/string_conversions.h:47, - from /usr/include/c++/15/bits/basic_string.h:4444, - from /usr/include/c++/15/string:56: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] - 739 | snprintf(scharge, 3, "%+d", charge); - | ^~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] - 739 | snprintf(scharge, 3, "%+d", charge); - | ^~~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function @@ -4329,9 +4239,13 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp +[ 26%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4346,76 +4260,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp -[ 24%] Linking CXX shared module ../../lib/aarch64-linux-gnu/copyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target copyformat -make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Linking CXX shared module ../../lib/aarch64-linux-gnu/asciiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target asciiformat -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4426,30 +4272,26 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp -[ 24%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mdlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: +[ 27%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 27%] Linking CXX shared module ../../lib/aarch64-linux-gnu/inchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4463,25 +4305,37 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: +[ 27%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 27%] Built target inchiformat +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target mdlformat -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp -[ 25%] Linking CXX shared module ../../lib/aarch64-linux-gnu/smilesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 -[ 25%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_forcefields.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 27%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp +[ 27%] Linking CXX shared module ../../lib/aarch64-linux-gnu/MNAformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4495,58 +4349,32 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Built target smilesformat -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend +[ 27%] Built target MNAformat +make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build +make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Built target plugin_forcefields -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: +[ 27%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp +[ 27%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_descriptors.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 25%] Linking CXX shared module ../../lib/aarch64-linux-gnu/inchiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4555,17 +4383,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Built target inchiformat -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4584,49 +4401,17 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pdbformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target pdbformat +[ 27%] Built target plugin_descriptors make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o +[ 27%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: @@ -4644,30 +4429,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/aarch64-linux-gnu/MNAformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target MNAformat -[ 27%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp -[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp -[ 27%] Linking CXX shared module ../../lib/aarch64-linux-gnu/molreport.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 +[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp +[ 28%] Linking CXX shared module ../../lib/aarch64-linux-gnu/nulformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4699,12 +4464,63 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 28%] Linking CXX shared module ../../lib/aarch64-linux-gnu/nulformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 28%] Built target nulformat +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2865 | snprintf(tcount, 10, "%d", hcount); + | ^ +[ 29%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/15/cstdio:47, + from /usr/include/c++/15/ext/string_conversions.h:47, + from /usr/include/c++/15/bits/basic_string.h:4444, + from /usr/include/c++/15/string:56: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2865 | snprintf(tcount, 10, "%d", hcount); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2857 | snprintf(tcount, 10, "%d", i); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4715,21 +4531,14 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target molreport -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp +[ 29%] Linking CXX shared module ../../lib/aarch64-linux-gnu/molreport.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 +[ 30%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4743,21 +4552,53 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target nulformat -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: +[ 30%] Built target molreport +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 31%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'void OpenBabel::OBMol2Cansmi::ToCansmilesString(OpenBabel::OBCanSmiNode*, std::string&, OpenBabel::OBBitVec&, std::vector&, std::vector&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:3531:32: warning: '%d' directive output may be truncated writing between 1 and 11 bytes into a region of size 8 [-Wformat-truncation=] + 3531 | snprintf(digits, 8, "%d", bci->ringdigit); + | ^~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:3531:31: note: directive argument in the range [-2147483648, 99] + 3531 | snprintf(digits, 8, "%d", bci->ringdigit); + | ^~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'void OpenBabel::OBMol2Cansmi::ToCansmilesString(OpenBabel::OBCanSmiNode*, std::string&, OpenBabel::OBBitVec&, std::vector&, std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:3531:19: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 12 bytes into a destination of size 8 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); @@ -4772,6 +4613,8 @@ /usr/include/c++/15/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ +[ 31%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4790,11 +4633,23 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 32%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mdlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4805,16 +4660,10 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp -[ 29%] Linking CXX shared module ../../lib/aarch64-linux-gnu/painterformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4828,57 +4677,58 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 32%] Built target mdlformat make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o +[ 32%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp +[ 33%] Linking CXX shared module ../../lib/aarch64-linux-gnu/painterformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 +[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/painterformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Built target painterformat +[ 33%] Built target painterformat make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4900,6 +4750,27 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 33%] Linking CXX shared module ../../lib/aarch64-linux-gnu/reportformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Built target reportformat +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: @@ -4917,26 +4788,33 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp +[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 32 | struct Order : public std::binary_function, std::pair, bool> - | ^~~~~~~~~~~~~~~ + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 29%] Linking CXX shared module ../../lib/aarch64-linux-gnu/reportformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Linking CXX shared module ../../lib/aarch64-linux-gnu/povrayformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -4950,79 +4828,27 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp -[ 30%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Built target reportformat +[ 34%] Built target povrayformat make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" -[ 31%] Linking CXX shared module ../../lib/aarch64-linux-gnu/textformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 32%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o +[ 34%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 32%] Built target textformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 32%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o +[ 34%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 32%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/aarch64-linux-gnu/povrayformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 +[ 34%] Linking CXX shared module ../../lib/aarch64-linux-gnu/titleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5036,49 +4862,39 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" -[ 33%] Built target povrayformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build -[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp -[ 33%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: +[ 34%] Built target titleformat +[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 34%] Linking CXX shared module ../../lib/aarch64-linux-gnu/textformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: @@ -5096,6 +4912,32 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Built target textformat +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp +[ 36%] Linking CXX shared module ../../lib/aarch64-linux-gnu/smilesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5114,20 +4956,50 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/aarch64-linux-gnu/titleformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Built target smilesformat +make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5146,6 +5018,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pngformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5159,18 +5033,20 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target titleformat +[ 37%] Built target pngformat make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o +[ 37%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp -[ 33%] Linking CXX shared module ../../lib/aarch64-linux-gnu/svgformat.so +[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/svgformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5185,63 +5061,29 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" -[ 33%] Built target svgformat -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp -[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pngformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target pngformat -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend +[ 37%] Built target svgformat +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp +[ 37%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5250,12 +5092,9 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5263,17 +5102,16 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/fstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5288,24 +5126,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/aarch64-linux-gnu/acesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/abinitformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5319,21 +5141,21 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/confabreport.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target acesformat -make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend +[ 37%] Built target abinitformat +make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" +[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/acesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build +make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp -[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp -[ 34%] Linking CXX shared module ../../lib/aarch64-linux-gnu/abinitformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 +[ 37%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5347,29 +5169,8 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target abinitformat -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp -[ 35%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp -[ 35%] Linking CXX shared module ../../lib/aarch64-linux-gnu/confabreport.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5383,8 +5184,30 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: +[ 37%] Built target confabreport +make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target acesformat +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5395,25 +5218,18 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target confabreport -make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5421,15 +5237,16 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/fstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5440,14 +5257,59 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/aoforceformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target aoforceformat +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5455,16 +5317,18 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15: + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 38%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5479,7 +5343,15 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 35%] Linking CXX shared module ../../lib/aarch64-linux-gnu/castepformat.so +make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 38%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp +[ 38%] Linking CXX shared module ../../lib/aarch64-linux-gnu/castepformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -5505,16 +5377,18 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 38%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_forcefields.so /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target castepformat +[ 38%] Built target castepformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o +[ 39%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] @@ -5542,6 +5416,30 @@ /usr/include/c++/15/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 39%] Built target plugin_forcefields +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" +[ 40%] Linking CXX shared module ../../lib/aarch64-linux-gnu/dmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 40%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o +[ 41%] Linking CXX shared module ../../lib/aarch64-linux-gnu/daltonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5560,8 +5458,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 35%] Linking CXX shared module ../../lib/aarch64-linux-gnu/aoforceformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5575,35 +5471,61 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target aoforceformat -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp +[ 41%] Built target daltonformat make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp +[ 41%] Built target dmolformat make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o +[ 41%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp -[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/dmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 +[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/adfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5617,6 +5539,17 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Built target adfformat +make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5635,19 +5568,47 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fhiaimsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target dmolformat -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp +[ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 42%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp +[ 43%] Linking CXX shared module ../../lib/aarch64-linux-gnu/crystal09format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5661,37 +5622,29 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target fhiaimsformat +[ 43%] Built target crystal09format make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp +[ 43%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fhiaimsformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp -[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/daltonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5705,36 +5658,32 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target daltonformat +[ 43%] Built target fhiaimsformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o +[ 44%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp -[ 37%] Linking CXX shared module ../../lib/aarch64-linux-gnu/adfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 +[ 44%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fchkformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5766,21 +5715,16 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target adfformat +[ 44%] Built target fchkformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 38%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5795,10 +5739,17 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 44%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp +[ 44%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5813,47 +5764,29 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 38%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_ops.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 38%] Built target plugin_ops make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o +[ 45%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp -[ 40%] Linking CXX shared module ../../lib/aarch64-linux-gnu/hinformat.so +[ 46%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp +[ 47%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gausszmatformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 +[ 47%] Linking CXX shared module ../../lib/aarch64-linux-gnu/hinformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5868,19 +5801,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target hinformat -make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" -[ 40%] Linking CXX shared module ../../lib/aarch64-linux-gnu/crystal09format.so -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 -[ 40%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5894,17 +5814,38 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target crystal09format +[ 47%] Built target gausszmatformat +make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Built target hinformat make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend +[ 48%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o +[ 48%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5923,32 +5864,32 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 40%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fchkformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 40%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gulpformat.so +/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 32 | struct Order : public std::binary_function, std::pair, bool> + | ^~~~~~~~~~~~~~~ +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 48%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gulpformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target fchkformat -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5967,10 +5908,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 40%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp -[ 40%] Linking CXX shared module ../../lib/aarch64-linux-gnu/jaguarformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -5986,13 +5923,19 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target gulpformat -make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend +[ 48%] Built target gulpformat +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 48%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +[ 49%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp +[ 49%] Linking CXX shared module ../../lib/aarch64-linux-gnu/jaguarformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6006,23 +5949,19 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 41%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target jaguarformat -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend +[ 49%] Built target jaguarformat +make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build +make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6037,10 +5976,24 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 49%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6051,12 +6004,12 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gausszmatformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 +[ 50%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gausscubeformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6070,21 +6023,25 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target gausszmatformat -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +[ 50%] Built target gausscubeformat +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp +[ 50%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp +[ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp +[ 50%] Linking CXX shared module ../../lib/aarch64-linux-gnu/molproformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6095,30 +6052,48 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Built target molproformat +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gausscubeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 +[ 50%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pwscfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6132,17 +6107,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target gausscubeformat -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6161,6 +6125,17 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Built target pwscfformat +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6179,6 +6154,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 50%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); @@ -6193,10 +6170,12 @@ /usr/include/c++/15/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/turbomoleformat.so +[ 51%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp +[ 51%] Linking CXX shared module ../../lib/aarch64-linux-gnu/qchemformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 +[ 51%] Linking CXX shared module ../../lib/aarch64-linux-gnu/turbomoleformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/molproformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6210,10 +6189,7 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so[ 42%] Built target molproformat -: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6226,55 +6202,40 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 51%] Built target qchemformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o +[ 51%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /usr/include/c++/15/string:51, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target turbomoleformat +[ 51%] Built target turbomoleformat make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o +[ 51%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pwscfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target pwscfformat -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6285,14 +6246,14 @@ from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6310,7 +6271,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6325,8 +6286,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/qchemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 +[ 51%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mopacformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 +[ 52%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gamessformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6340,19 +6303,45 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 52%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 52%] Built target mopacformat +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target qchemformat +[ 52%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp +[ 52%] Built target gamessformat make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o +[ 52%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp -[ 42%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xsfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 +[ 53%] Linking CXX shared module ../../lib/aarch64-linux-gnu/nwchemformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6366,17 +6355,31 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target xsfformat +[ 53%] Built target nwchemformat make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6395,10 +6398,28 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 44%] Linking CXX shared module ../../lib/aarch64-linux-gnu/zindoformat.so +[ 53%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/zindoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 -[ 45%] Linking CXX shared module ../../lib/aarch64-linux-gnu/siestaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6414,6 +6435,11 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xsfformat.so +[ 54%] Built target zindoformat +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 +[ 54%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6427,28 +6453,19 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 45%] Built target zindoformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 54%] Built target xsfformat make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o +[ 54%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o +[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/siestaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp -[ 45%] Built target siestaformat -make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" -[ 46%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mopacformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6467,6 +6484,22 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6480,18 +6513,24 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target mopacformat +[ 54%] Built target siestaformat +make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 54%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gamessformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 -[ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o +[ 55%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -6510,6 +6549,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 55%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gaussformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6523,21 +6564,39 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gaussformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target gamessformat +[ 55%] Built target gaussformat make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o +[ 56%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6552,7 +6611,7 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 47%] Linking CXX shared module ../../lib/aarch64-linux-gnu/APIInterface.so +[ 56%] Linking CXX shared module ../../lib/aarch64-linux-gnu/APIInterface.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6569,21 +6628,19 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/APIInterface.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Built target APIInterface +[ 56%] Built target APIInterface make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o +[ 56%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp -[ 47%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gaussformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6598,34 +6655,18 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gaussformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Built target gaussformat make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o +[ 56%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6640,8 +6681,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 48%] Linking CXX shared module ../../lib/aarch64-linux-gnu/nwchemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 +[ 56%] Linking CXX shared module ../../lib/aarch64-linux-gnu/CSRformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6655,37 +6696,33 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target nwchemformat +[ 56%] Built target CSRformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o +[ 56%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 48%] Linking CXX shared module ../../lib/aarch64-linux-gnu/CSRformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 +[ 56%] Linking CXX shared module ../../lib/aarch64-linux-gnu/PQSformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6699,34 +6736,20 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/PQSformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target CSRformat +[ 56%] Built target PQSformat make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o +[ 56%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -6742,8 +6765,21 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 49%] Linking CXX shared module ../../lib/aarch64-linux-gnu/PQSformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 +[ 56%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_ops.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 56%] Linking CXX shared module ../../lib/aarch64-linux-gnu/alchemyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6757,17 +6793,21 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/PQSformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 49%] Built target PQSformat +[ 56%] Built target plugin_ops make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o +[ 57%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp +[ 57%] Built target alchemyformat +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6786,41 +6826,13 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 50%] Linking CXX shared module ../../lib/aarch64-linux-gnu/acrformat.so +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Linking CXX shared module ../../lib/aarch64-linux-gnu/acrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 -[ 50%] Linking CXX shared module ../../lib/aarch64-linux-gnu/amberformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 57%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6836,52 +6848,15 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Built target acrformat -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp -[ 50%] Built target amberformat +[ 57%] Built target acrformat make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" -[ 51%] Linking CXX shared module ../../lib/aarch64-linux-gnu/alchemyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o +[ 57%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target alchemyformat -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6900,18 +6875,12 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp +[ 58%] Linking CXX shared module ../../lib/aarch64-linux-gnu/amberformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6926,10 +6895,34 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Built target amberformat +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6944,10 +6937,38 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 58%] Linking CXX shared module ../../lib/aarch64-linux-gnu/balstformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Built target balstformat +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" +[ 58%] Linking CXX shared module ../../lib/aarch64-linux-gnu/vaspformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 58%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6962,8 +6983,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/aarch64-linux-gnu/balstformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6977,20 +6996,24 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 52%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_charges.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target balstformat +[ 58%] Built target vaspformat make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" +[ 59%] Linking CXX shared module ../../lib/aarch64-linux-gnu/boxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o +[ 60%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -6999,8 +7022,35 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 52%] Linking CXX shared module ../../lib/aarch64-linux-gnu/bgfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 60%] Built target boxformat +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 60%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7019,6 +7069,30 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/bgfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +[ 61%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cacheformat.so +[ 61%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cacaoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7032,21 +7106,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 52%] Linking CXX shared module ../../lib/aarch64-linux-gnu/boxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target bgfformat -[ 52%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cacheformat.so -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7060,7 +7119,9 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7073,61 +7134,41 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target boxformat +[ 61%] Built target bgfformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cacheformat +[ 61%] Built target cacheformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" +[ 61%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build -[ 52%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp -[ 52%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target plugin_charges +[ 61%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp +[ 61%] Built target cacaoformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o +[ 62%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 53%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cccformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 -[ 53%] Linking CXX shared module ../../lib/aarch64-linux-gnu/vaspformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 +[ 62%] Linking CXX shared module ../../lib/aarch64-linux-gnu/carformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 +[ 62%] Linking CXX shared module ../../lib/aarch64-linux-gnu/orcaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7141,43 +7182,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/carformat.so /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7191,30 +7195,10 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target cccformat -make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp -[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cacaoformat.so -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 -[ 54%] Built target vaspformat -make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7229,9 +7213,34 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 62%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chem3dformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 +[ 62%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gamessukformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Built target orcaformat +make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Built target carformat +[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/maeformat.so +make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cccformat.so +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7245,9 +7254,8 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 54%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so[ 64%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o +: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7260,32 +7268,59 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target cacaoformat +[ 64%] Built target chem3dformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target gamessukformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target carformat make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" -[ 54%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o +[ 64%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 64%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7300,10 +7335,30 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target cccformat +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target maeformat +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" +[ 64%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7318,12 +7373,12 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemtoolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 +[ 65%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7341,7 +7396,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7356,138 +7411,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target chemtoolformat -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chem3dformat.so -[ 54%] Linking CXX shared module ../../lib/aarch64-linux-gnu/orcaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 -[ 54%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target chem3dformat -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" -[ 54%] Built target orcaformat -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp -[ 55%] Linking CXX shared module ../../lib/aarch64-linux-gnu/maeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 -[ 55%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 56%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemdrawct.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target maeformat -make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target chemdrawct -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7504,24 +7431,8 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7536,12 +7447,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cssrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7556,6 +7465,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 66%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemdrawct.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7571,35 +7482,33 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 In file included from /usr/include/c++/15/string:51, from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target cssrformat -make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend +[ 66%] Built target chemdrawct +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp -[ 57%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gamessukformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 +[ 66%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp +[ 66%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemtoolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7613,32 +7522,37 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Built target gamessukformat -make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend +[ 66%] Built target chemtoolformat +make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build +make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp -[ 58%] Linking CXX shared module ../../lib/aarch64-linux-gnu/crkformat.so +[ 67%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 +[ 67%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cssrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7652,21 +7566,37 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target crkformat -make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend +[ 67%] Built target cssrformat +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Linking CXX shared module ../../lib/aarch64-linux-gnu/featformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 -[ 59%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp -[ 59%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fhformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 +[ 67%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp +[ 67%] Linking CXX shared module ../../lib/aarch64-linux-gnu/crkformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7680,11 +7610,45 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target featformat -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend +[ 67%] Built target crkformat +make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 67%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" +[ 67%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fhformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 68%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7696,38 +7660,58 @@ /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build +[ 68%] Built target fhformat +make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" +[ 68%] Linking CXX shared module ../../lib/aarch64-linux-gnu/featformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fhformat -make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend +make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" +[ 68%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build +[ 68%] Built target featformat +make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 68%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7746,30 +7730,49 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 68%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fastaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fastaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 68%] Built target fastaformat +make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 69%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7784,6 +7787,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 69%] Linking CXX shared module ../../lib/aarch64-linux-gnu/exyzformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7797,65 +7802,21 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target fastaformat +[ 69%] Built target exyzformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o +[ 69%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fingerprintformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target fingerprintformat -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7870,7 +7831,11 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cofformat.so +[ 69%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fastsearchformat.so +[ 69%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fingerprintformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 +[ 69%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cofformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7885,19 +7850,25 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fpsformat.so -[ 60%] Built target cofformat -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +[ 69%] Built target fingerprintformat +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7911,25 +7882,57 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target fpsformat +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o +[ 70%] Built target fastsearchformat +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o +[ 70%] Built target cofformat make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o +[ 70%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gromos96format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/MCDLformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 -[ 60%] Linking CXX shared module ../../lib/aarch64-linux-gnu/ghemicalformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 -[ 61%] Linking CXX shared module ../../lib/aarch64-linux-gnu/freefracformat.so +[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/freefracformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 +[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fpsformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 70%] Linking CXX shared module ../lib/aarch64-linux-gnu/plugin_charges.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7956,11 +7959,15 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/dlpolyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Built target fpsformat +make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7969,9 +7976,16 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Built target freefracformat +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.socd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" +: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -7984,48 +7998,42 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -[ 61%] Built target MCDLformat -make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target gromos96format -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" +[ 70%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o +[ 70%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target freefracformat +[ 70%] Built target dlpolyformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp -[ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 70%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target ghemicalformat -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8044,10 +8052,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/aarch64-linux-gnu/fastsearchformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 -[ 61%] Linking CXX shared module ../../lib/aarch64-linux-gnu/exyzformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 +[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/MCDLformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8066,7 +8072,9 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/gromos96format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8079,7 +8087,7 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8092,14 +8100,22 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Built target gromos96format +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8107,28 +8123,25 @@ from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/fstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Built target exyzformat -[ 61%] Built target fastsearchformat +[ 70%] Built target MCDLformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 71%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8143,13 +8156,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp +[ 71%] Linking CXX shared module ../../lib/aarch64-linux-gnu/ghemicalformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/aarch64-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8168,24 +8178,15 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 62%] Linking CXX shared module ../../lib/aarch64-linux-gnu/dlpolyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 +[ 71%] Built target plugin_charges +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 71%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8199,20 +8200,38 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target dlpolyformat +[ 71%] Built target ghemicalformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o +[ 72%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -8246,32 +8265,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 62%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mpdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target mpdformat -make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: @@ -8285,10 +8278,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mmodformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 -[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mpqcformat.so +[ 72%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mpqcformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 +[ 72%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mpdformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8315,62 +8308,32 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/sstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mpqcformat +[ 72%] Built target mpqcformat +make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 72%] Built target mpdformat +[ 72%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp +[ 73%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mmodformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mmodformat -[ 63%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o +[ 74%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp -[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/msmsformat.so +[ 74%] Linking CXX shared module ../../lib/aarch64-linux-gnu/msmsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 -[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/groformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8384,32 +8347,15 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target groformat -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Linking CXX shared module ../../lib/aarch64-linux-gnu/lmpdatformat.so -[ 63%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target msmsformat -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend +[ 74%] Built target mmodformat +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp -[ 64%] Linking CXX shared module ../../lib/aarch64-linux-gnu/msiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8423,34 +8369,40 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 74%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target lmpdatformat -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend +[ 74%] Built target msmsformat +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 64%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp +[ 74%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/istream:42, + from /usr/include/c++/15/sstream:42, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8465,16 +8417,12 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msiformat -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" +[ 74%] Linking CXX shared module ../../lib/aarch64-linux-gnu/groformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8489,11 +8437,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp +[ 74%] Linking CXX shared module ../../lib/aarch64-linux-gnu/msiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8512,6 +8457,80 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 74%] Built target msiformat +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 74%] Built target groformat +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp +[ 75%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp +[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/lmpdatformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Built target lmpdatformat +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8530,6 +8549,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/moldenformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: @@ -8543,6 +8564,19 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8561,35 +8595,18 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 64%] Linking CXX shared module ../../lib/aarch64-linux-gnu/opendxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 64%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pcmodelformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 -[ 64%] Linking CXX shared module ../../lib/aarch64-linux-gnu/outformat.so -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/moldenformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 -[ 64%] Built target opendxformat +[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pcmodelformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 +[ 75%] Built target moldenformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o +[ 75%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8604,45 +8621,19 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/outformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target outformat +[ 75%] Built target pcmodelformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target pcmodelformat make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o +[ 75%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp -[ 65%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp -[ 65%] Linking CXX shared module ../../lib/aarch64-linux-gnu/moldenformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 -[ 65%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pointcloudformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8656,67 +8647,17 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/moldenformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target moldenformat -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/15/cstdio:47, - from /usr/include/c++/15/ext/string_conversions.h:47, - from /usr/include/c++/15/bits/basic_string.h:4444, - from /usr/include/c++/15/string:56: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] - 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^~~~ ~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: -/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build +[ 75%] Built target outformat +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pointcloudformat -make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" +[ 75%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8735,13 +8676,36 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/opendxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/lpmdformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build +[ 75%] Built target opendxformat +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp -[ 65%] Linking CXX shared module ../../lib/aarch64-linux-gnu/posformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp +[ 76%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pointcloudformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8760,8 +8724,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8788,15 +8750,30 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Built target lpmdformat +make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target posformat +make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Built target pointcloudformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 77%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp +[ 77%] Linking CXX shared module ../../lib/aarch64-linux-gnu/posformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: @@ -8810,21 +8787,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp -[ 65%] Built target cifformat -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" -[ 65%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mdffformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8869,17 +8831,63 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/15/cstdio:47, + from /usr/include/c++/15/ext/string_conversions.h:47, + from /usr/include/c++/15/bits/basic_string.h:4444, + from /usr/include/c++/15/string:56: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] + 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^~~~ ~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: +/usr/include/aarch64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target mdffformat -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend +[ 77%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mdffformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 +[ 77%] Built target posformat +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp +[ 78%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8892,6 +8900,17 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Built target mdffformat +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8913,7 +8932,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8928,12 +8947,10 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 67%] Linking CXX shared module ../../lib/aarch64-linux-gnu/lpmdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8948,6 +8965,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 79%] Linking CXX shared module ../../lib/aarch64-linux-gnu/shelxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -8961,37 +8980,19 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 67%] Built target lpmdformat +[ 79%] Built target shelxformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 67%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o +[ 80%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp -[ 67%] Linking CXX shared module ../../lib/aarch64-linux-gnu/shelxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +[ 80%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cifformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9005,18 +9006,10 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 67%] Linking CXX shared module ../../lib/aarch64-linux-gnu/stlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 -[ 67%] Built target shelxformat -make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9031,15 +9024,19 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Built target cifformat +make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp -[ 68%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o +[ 80%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp -[ 68%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pqrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 +[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/stlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9055,17 +9052,53 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target stlformat +[ 81%] Built target stlformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o +[ 81%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp -[ 68%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mmcifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 +[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/unichemformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9079,9 +9112,22 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/viewmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 81%] Built target unichemformat +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend +[ 81%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/mmcifformat.so +: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9094,27 +9140,36 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 68%] Built target pqrformat -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp -[ 69%] Linking CXX shared module ../../lib/aarch64-linux-gnu/viewmolformat.so -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmcifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target mmcifformat +[ 81%] Built target viewmolformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o +[ 81%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9129,12 +9184,23 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 69%] Linking CXX shared module ../../lib/aarch64-linux-gnu/tinkerformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 -[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/unichemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmcifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Built target mmcifformat +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp +[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/thermoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 +[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/tinkerformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 +[ 81%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pqrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9148,10 +9214,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 70%] Built target viewmolformat -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9165,69 +9227,21 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 70%] Built target tinkerformat +[ 81%] Built target tinkerformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build -[ 70%] Built target unichemformat +[ 81%] Built target thermoformat make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" -[ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9235,6 +9249,21 @@ /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ +[ 81%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /usr/include/c++/15/string:51, from /usr/include/c++/15/bits/locale_classes.h:42, from /usr/include/c++/15/bits/ios_base.h:43, @@ -9246,6 +9275,24 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Built target pqrformat +make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp +[ 82%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xedformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: @@ -9257,10 +9304,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/thermoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 -[ 70%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xedformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9274,41 +9317,6 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target xedformat -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target thermoformat -make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } @@ -9327,24 +9335,8 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: @@ -9356,6 +9348,15 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 82%] Built target xedformat +make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: @@ -9369,35 +9370,35 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 82%] Linking CXX shared module ../../lib/aarch64-linux-gnu/yasaraformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 72%] Linking CXX shared module ../../lib/aarch64-linux-gnu/yasaraformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9413,39 +9414,17 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target yasaraformat +[ 82%] Built target yasaraformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o +[ 82%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp -[ 72%] Linking CXX shared module ../../lib/aarch64-linux-gnu/rxnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target rxnformat -[ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp -[ 72%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xyzformat.so +[ 83%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 -[ 72%] Linking CXX shared module ../../lib/aarch64-linux-gnu/smileyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9459,39 +9438,10 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target xyzformat -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target smileyformat -make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9501,44 +9451,45 @@ from /usr/include/c++/15/ios:46, from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target xyzformat +make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" +[ 83%] Linking CXX shared module ../../lib/aarch64-linux-gnu/smileyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build +make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp -[ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o +[ 83%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target smileyformat +[ 84%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 74%] Linking CXX shared module ../../lib/aarch64-linux-gnu/rinchiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -9554,6 +9505,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 84%] Linking CXX shared module ../../lib/aarch64-linux-gnu/rxnformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9567,21 +9520,15 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rinchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 74%] Built target rinchiformat -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 75%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp +[ 84%] Built target rxnformat +[ 85%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9596,12 +9543,12 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/rsmiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 +[ 85%] Linking CXX shared module ../../lib/aarch64-linux-gnu/rinchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9611,8 +9558,8 @@ from /usr/include/c++/15/ios:46, from /usr/include/c++/15/bits/ostream.h:43, from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -9629,14 +9576,12 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rinchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 75%] Built target rsmiformat -[ 75%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o +[ 85%] Built target rinchiformat +[ 85%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/png2format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 -[ 75%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pdbqtformat.so +[ 85%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pdbqtformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9651,59 +9596,17 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 75%] Built target png2format -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 75%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 75%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 75%] Built target pdbqtformat -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend +[ 85%] Built target pdbqtformat +[ 85%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" -[ 76%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -9722,8 +9625,28 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 76%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cdxmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 +[ 85%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o +[ 85%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp +[ 85%] Linking CXX shared module ../../lib/aarch64-linux-gnu/png2format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 +[ 85%] Linking CXX shared module ../../lib/aarch64-linux-gnu/rsmiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9737,15 +9660,25 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Built target cdxmlformat -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build +[ 85%] Built target png2format +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -9764,12 +9697,26 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 76%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target rsmiformat +make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9784,7 +9731,7 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 76%] Linking CXX shared module ../../lib/aarch64-linux-gnu/wlnformat.so +[ 85%] Linking CXX shared module ../../lib/aarch64-linux-gnu/wlnformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro '__DATE__' might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; @@ -9798,19 +9745,6 @@ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro '__TIME__' might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/stl_tree.h:67, - from /usr/include/c++/15/map:64, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9826,46 +9760,43 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Built target wlnformat +[ 85%] Built target wlnformat make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o +[ 85%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/stl_tree.h:67, - from /usr/include/c++/15/map:64, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: +In file included from /usr/include/c++/15/bits/stl_tree.h:67, + from /usr/include/c++/15/map:64, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 78%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pubchem.so +[ 85%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pubchem.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9880,17 +9811,51 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 85%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:28: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pubchem.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Built target pubchem +[ 85%] Built target pubchem make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o +[ 85%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/bits/stl_tree.h:67, + from /usr/include/c++/15/map:64, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 85%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -9902,24 +9867,57 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 78%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemdrawcdx.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 -make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp -[ 78%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 86%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cdxmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/string:51, + from /usr/include/c++/15/bits/locale_classes.h:42, + from /usr/include/c++/15/bits/ios_base.h:43, + from /usr/include/c++/15/ios:46, + from /usr/include/c++/15/bits/ostream.h:43, + from /usr/include/c++/15/ostream:42, + from /usr/include/c++/15/iostream:43, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9933,34 +9931,19 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 86%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemdrawcdx.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Built target chemdrawcdx -make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend +[ 86%] Built target cdxmlformat +make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build +make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp -[ 79%] Linking CXX executable ../bin/obabel -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 -[ 79%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xmlformat.so -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 +[ 86%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -9974,28 +9957,42 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 86%] Built target chemdrawcdx +make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 86%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp +[ 86%] Linking CXX executable ../bin/obabel +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Built target obabel +[ 86%] Built target obabel +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 87%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp +[ 88%] Linking CXX executable ../bin/obconformer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Built target xmlformat -make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" -[ 79%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o +[ 89%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: @@ -10009,8 +10006,28 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 81%] Linking CXX executable ../bin/obenergy +[ 89%] Built target obconformer +make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 89%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp +[ 90%] Linking CXX executable ../bin/obenergy cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 90%] Built target obenergy +make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 91%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: @@ -10037,6 +10054,8 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 92%] Linking CXX shared module ../../lib/aarch64-linux-gnu/xmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: @@ -10050,19 +10069,30 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obenergy -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +[ 92%] Built target xmlformat +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp -[ 81%] Linking CXX executable ../bin/obconformer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 +[ 92%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: @@ -10076,17 +10106,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obconformer -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: @@ -10100,8 +10119,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 81%] Linking CXX executable ../bin/obgen -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -10114,54 +10131,60 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgen.dir/link.d CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 92%] Linking CXX executable ../bin/obgen +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 +[ 92%] Linking CXX executable ../bin/obfit +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 +[ 92%] Linking CXX executable ../bin/obminimize +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obfit.dir/link.d CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obgen +[ 92%] Built target obfit make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" -[ 81%] Linking CXX executable ../bin/obminimize make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 -[ 81%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o +[ 92%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF 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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o +[ 92%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Built target obfit +[ 92%] Built target obminimize make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp +[ 92%] 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/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp +[ 92%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemkinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: @@ -10175,200 +10198,192 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 82%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp -[ 82%] Linking CXX executable ../bin/obmm -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 -[ 82%] Linking CXX executable ../bin/obprobe +[ 92%] Linking CXX executable ../bin/obprobe cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obmm.dir/link.d CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 92%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cmlreactformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 +[ 92%] Linking CXX executable ../bin/obmm +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Built target obmm +[ 92%] Built target chemkinformat make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cmlreactformat.so -[ 82%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 +[ 92%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Built target obprobe In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 92%] Built target obprobe make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libstdc++.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -/lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +[ 92%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp -[ 83%] Linking CXX executable ../bin/obprop -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 -[ 84%] Linking CXX executable ../bin/obsym /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target cmlreactformat +[ 92%] Built target cmlreactformat make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg 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CXX executable ../bin/obprop +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obprop -[ 84%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o +[ 92%] Built target obmm make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +[ 92%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data 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-I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o +[ 92%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. 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directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp +[ 92%] Linking CXX executable ../bin/obtautomer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obtautomer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 +[ 93%] Linking CXX executable ../bin/obsym +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 93%] Built target obtautomer +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 94%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obsym.dir/link.d CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 94%] Built target obsym +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 94%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/aarch64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obrotamer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obtautomer -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: @@ -10386,14 +10401,19 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/15/bits/refwrap.h:41, + from /usr/include/c++/15/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27: +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build In file included from /usr/include/c++/15/bits/refwrap.h:41, from /usr/include/c++/15/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, @@ -10401,158 +10421,60 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp +[ 94%] Linking CXX executable ../bin/obrotamer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obrotamer -[ 85%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o +[ 94%] Built target obrotamer +[ 94%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp -[ 85%] Linking CXX executable ../bin/obrotate +[ 95%] Linking CXX executable ../bin/obthermo +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 +[ 96%] Linking CXX executable ../bin/obrotate cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 -[ 85%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target obrotate -make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend +[ 96%] Built target obthermo +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" -[ 85%] Linking CXX executable ../bin/obthermo +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 -make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp -[ 85%] Linking CXX executable ../bin/obgrep -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +[ 96%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/aarch64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target obthermo -[ 85%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o +[ 96%] Built target obrotate +[ 96%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp +[ 96%] Linking CXX executable ../bin/obgrep +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target obgrep -[ 85%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 86%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 96%] Built target obgrep +[ 96%] Linking CXX executable ../bin/obdistgen +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: + from /usr/include/c++/15/stdexcept:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Linking CXX executable ../bin/obrms +[ 97%] Linking CXX executable ../bin/obrms cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Built target obrms -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp -[ 86%] Linking CXX executable ../bin/obdistgen -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 -[ 86%] Linking CXX executable ../bin/test_inchiwrite -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Built target obdistgen -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/aarch64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Linking CXX executable ../bin/obspectrophore -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 -[ 86%] Built target test_inchiwrite -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 86%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/aarch64-linux-gnu/perl/5.40/CORE -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp -[ 86%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemdoodlejsonformat.so +[ 97%] Built target obdistgen +[ 98%] Linking CXX shared module ../../lib/aarch64-linux-gnu/chemdoodlejsonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so[ 86%] Built target obspectrophore -: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -10565,13 +10487,14 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 98%] Built target obrms /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 87%] Built target chemdoodlejsonformat -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp +[ 98%] Built target chemdoodlejsonformat +[ 98%] Linking CXX executable ../bin/obspectrophore +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -10589,8 +10512,11 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp +[ 99%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target obspectrophore /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp: In member function 'void OBGUIFrame::OnConvert(wxCommandEvent&)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:589:9: warning: ignoring return value of 'std::__cxx11::basic_istringstream<_CharT, _Traits, _Alloc>::__string_type std::__cxx11::basic_istringstream<_CharT, _Traits, _Alloc>::str() const [with _CharT = char; _Traits = std::char_traits; _Alloc = std::allocator; __string_type = std::__cxx11::basic_string]', declared with attribute 'nodiscard' [-Wunused-result] 589 | ss.str(); @@ -10599,12 +10525,6 @@ /usr/include/c++/15/sstream:713:7: note: declared here 713 | str() const _GLIBCXX_LVAL_REF_QUAL | ^~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp -[ 87%] Linking CXX shared module ../../lib/aarch64-linux-gnu/cmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 -[ 87%] Linking CXX executable ../bin/roundtrip -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -10618,52 +10538,59 @@ /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target cmlformat In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: + from /usr/include/c++/15/stdexcept:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; + | ^~~~~~~~~~~~~~~ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 87%] Built target roundtrip -[ 87%] Built target cmlformat -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, @@ -10684,24 +10611,6 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp: In member function 'char* DynOptionswx::strcasestr(const char*, const char*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:27: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] 394 | register unsigned char *h, *n, *hc, *nc; @@ -10715,161 +10624,6 @@ /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:40: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] 394 | register unsigned char *h, *n, *hc, *nc; | ^~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/stdexcept:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp: In function 'int canonstabletest(int, char**)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:45:26: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 45 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/algorithm:63, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:9: -/usr/include/c++/15/bits/stl_algo.h:4537:5: note: declared here - 4537 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/stdexcept:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; @@ -10908,39 +10662,15 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pubchemjsonformat.so +[ 99%] Linking CXX shared module ../../lib/aarch64-linux-gnu/pubchemjsonformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libz.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libcairo.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libinchi.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -10956,312 +10686,7 @@ /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/aarch64-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 89%] Built target pubchemjsonformat -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp: In function 'bool doShuffleTestMolecule(OpenBabel::OBMol&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:64:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 64 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/algorithm:63, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:4: -/usr/include/c++/15/bits/stl_algo.h:4537:5: note: declared here - 4537 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp: In function 'bool doShuffleTest(const std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:133:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 133 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/algorithm:63, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:13: -/usr/include/c++/15/bits/stl_algo.h:4537:5: note: declared here - 4537 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp: In function 'bool doShuffleTestFile(const std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:175:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 175 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_algo.h:4537:5: note: declared here - 4537 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp: In function 'bool doShuffleTestOnMultiFile(const std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:220:26: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 220 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/15/bits/stl_algo.h:4537:5: note: declared here - 4537 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp +[ 99%] Built target pubchemjsonformat /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); @@ -11269,621 +10694,11 @@ /usr/include/c++/15/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp: In function 'bool doStereoPerception3(OpenBabel::OBMol&, const OpenBabel::OBStereoUnitSet&, OpenBabel::OBStereoUnitSetOfSets)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:185:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 185 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/algorithm:63, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:6: -/usr/include/c++/15/bits/stl_algo.h:4537:5: note: declared here - 4537 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/bits/ostream.h:43, - from /usr/include/c++/15/ostream:42, - from /usr/include/c++/15/iostream:43, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 93%] Linking CXX executable ../../bin/obgui +[ 99%] Linking CXX executable ../../bin/obgui cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/aarch64-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 94%] Built target obgui -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o -In file included from /usr/include/c++/15/string:51, - from /usr/include/c++/15/bits/locale_classes.h:42, - from /usr/include/c++/15/bits/ios_base.h:43, - from /usr/include/c++/15/ios:46, - from /usr/include/c++/15/istream:42, - from /usr/include/c++/15/fstream:42, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/aarch64-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/15/bits/refwrap.h:41, - from /usr/include/c++/15/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: -/usr/include/c++/15/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 99%] Linking CXX executable ../bin/test_runner -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/test_runner.dir/link.d CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/aarch64-linux-gnu/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 99%] Built target test_runner +[ 99%] Built target obgui [ 99%] Linking CXX shared module ../lib/aarch64-linux-gnu/_openbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu/libpython3.13.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. @@ -12003,161459 +10818,7 @@ make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' - debian/rules override_dh_auto_test -make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' -BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu \ -LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu \ -dh_auto_test - cd builddir && make -j12 test ARGS\+=--verbose ARGS\+=-j12 -make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -Running tests... -/usr/bin/ctest --force-new-ctest-process --verbose -j12 -UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl -Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl -UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl -Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl -Test project /build/reproducible-path/openbabel-3.1.1+dfsg/builddir -Constructing a list of tests -Done constructing a list of tests -Updating test list for fixtures -Added 0 tests to meet fixture requirements -Checking test dependency graph... -Checking test dependency graph end -Connected to MAKE jobserver -test 1 - Start 1: test_align_1 - -1: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "1" -1: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -1: Environment variables: -1: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -1: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -1: Test timeout computed to be: 1500 -test 2 - Start 2: test_align_2 - -2: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "2" -2: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -2: Environment variables: -2: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -2: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -2: Test timeout computed to be: 1500 -test 3 - Start 3: test_align_3 - -3: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "3" -3: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -3: Environment variables: -3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -3: Test timeout computed to be: 1500 -test 4 - Start 4: test_align_4 - -4: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "4" -4: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -4: Environment variables: -4: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -4: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -4: Test timeout computed to be: 1500 -test 5 - Start 5: test_align_5 - -5: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "5" -5: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -5: Environment variables: -5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -5: Test timeout computed to be: 1500 -test 6 - Start 6: test_alias_1 - -6: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aliastest" "1" -6: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -6: Environment variables: -6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -6: Test timeout computed to be: 1500 -test 7 - Start 7: test_automorphism_1 - -7: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "1" -7: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -7: Environment variables: -7: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -7: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -7: Test timeout computed to be: 1500 -test 8 - Start 8: test_automorphism_2 - -8: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "2" -8: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -8: Environment variables: -8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -8: Test timeout computed to be: 1500 -test 9 - Start 9: test_automorphism_3 - -9: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "3" -9: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -9: Environment variables: -9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -9: Test timeout computed to be: 1500 -test 10 - Start 10: test_automorphism_4 - -10: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "4" -10: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -10: Environment variables: -10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -10: Test timeout computed to be: 1500 -test 11 - Start 11: test_automorphism_5 - -11: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "5" -11: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -11: Environment variables: -11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -11: Test timeout computed to be: 1500 -test 12 - Start 12: test_automorphism_6 - -12: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "6" -12: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -12: Environment variables: -12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -12: Test timeout computed to be: 1500 - 1/229 Test #1: test_align_1 ..................... Passed 0.13 sec - 2/229 Test #2: test_align_2 ..................... Passed 0.12 sec - 3/229 Test #3: test_align_3 ..................... Passed 0.12 sec -test 13 - Start 13: test_automorphism_7 - -13: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "7" -13: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -13: Environment variables: -13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -13: Test timeout computed to be: 1500 -test 14 - Start 14: test_automorphism_8 - -14: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "8" -14: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -14: Environment variables: -14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -14: Test timeout computed to be: 1500 -test 15 - Start 15: test_automorphism_9 - -15: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "9" -15: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -15: Environment variables: -15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -15: Test timeout computed to be: 1500 -6: -5: ============================== -5: *** Open Babel Error in Align -5: Cannot align the reference and target as they are of different size -5: ============================== -5: *** Open Babel Error in GetRMSD -5: RMSD not available until you call Align() -5: ./test/aligntest.cpp:221: fabs(rmsd) > 1.0E-3 (FAIL) -5: ============================== -5: *** Open Babel Error in GetAlignment -5: Alignment not available until you call Align() -5: ./test/aligntest.cpp:223: result.size() == mol.NumAtoms() (FAIL) -5: ============================== -5: *** Open Babel Error in Align -5: Cannot align the reference and target as they are of different size -5: ============================== -5: *** Open Babel Error in GetRMSD -5: RMSD not available until you call Align() -5: ./test/aligntest.cpp:229: fabs(rmsd) < 1.0E-6 (FAIL) -5: ============================== -5: *** Open Babel Error in GetAlignment -5: Alignment not available until you call Align() -5: ./test/aligntest.cpp:231: result.size() == mol.NumAtoms() (FAIL) -5: terminate called after throwing an instance of 'std::out_of_range' -5: what(): vector::_M_range_check: __n (which is 0) >= this->size() (which is 0) -7: testAutomorphisms - 4/229 Test #6: test_alias_1 ..................... Passed 0.18 sec -test 16 - Start 16: test_automorphism_10 - -16: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "10" -16: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -16: Environment variables: -16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -16: Test timeout computed to be: 1500 -8: Hao, Xu paper, fig. 2: structure 1 - 5/229 Test #5: test_align_5 .....................Subprocess aborted***Exception: 0.20 sec -============================== -*** Open Babel Error in Align - Cannot align the reference and target as they are of different size -============================== -*** Open Babel Error in GetRMSD - RMSD not available until you call Align() -./test/aligntest.cpp:221: fabs(rmsd) > 1.0E-3 (FAIL) -============================== -*** Open Babel Error in GetAlignment - Alignment not available until you call Align() -./test/aligntest.cpp:223: result.size() == mol.NumAtoms() (FAIL) -============================== -*** Open Babel Error in Align - Cannot align the reference and target as they are of different size -============================== -*** Open Babel Error in GetRMSD - RMSD not available until you call Align() -./test/aligntest.cpp:229: fabs(rmsd) < 1.0E-6 (FAIL) -============================== -*** Open Babel Error in GetAlignment - Alignment not available until you call Align() -./test/aligntest.cpp:231: result.size() == mol.NumAtoms() (FAIL) -terminate called after throwing an instance of 'std::out_of_range' - what(): vector::_M_range_check: __n (which is 0) >= this->size() (which is 0) - -test 17 - Start 17: test_builder_1 - -17: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "1" -17: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -17: Environment variables: -17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -17: Test timeout computed to be: 1500 -9: Hao, Xu paper, fig. 2: structure 2 -7: 8 - 6/229 Test #7: test_automorphism_1 .............. Passed 0.21 sec -test 18 - Start 18: test_builder_2 - -18: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "2" -18: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -18: Environment variables: -18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -18: Test timeout computed to be: 1500 -10: Hao, Xu paper, fig. 2: structure 3 - 7/229 Test #8: test_automorphism_2 .............. Passed 0.19 sec - 8/229 Test #9: test_automorphism_3 .............. Passed 0.19 sec -test 19 - Start 19: test_builder_3 - -19: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "3" -19: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -19: Environment variables: -19: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -19: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -19: Test timeout computed to be: 1500 -test 20 - Start 20: test_builder_4 - -20: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "4" -20: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -20: Environment variables: -20: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -20: Test timeout computed to be: 1500 -17: Starting forcefield.sdf -12: Hao, Xu paper, fig. 2: structure 5 -18: Starting filterset.sdf -11: Hao, Xu paper, fig. 2: structure 4 -19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 - 9/229 Test #10: test_automorphism_4 .............. Passed 0.21 sec -test 21 - Start 21: test_builder_5 - -21: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "5" -21: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -21: Environment variables: -21: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -21: Test timeout computed to be: 1500 - 10/229 Test #11: test_automorphism_5 .............. Passed 0.21 sec -20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 -test 22 - Start 22: test_builder_6 - -22: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "6" -22: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -22: Environment variables: -22: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -22: Test timeout computed to be: 1500 - 11/229 Test #12: test_automorphism_6 .............. Passed 0.24 sec -test 23 - Start 23: test_canonconsistent_1 - -23: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "1" -23: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -23: Environment variables: -23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -23: Test timeout computed to be: 1500 -13: Hao, Xu paper, fig. 2: structure 6 -21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O -16: Hao, Xu paper, fig. 2: structure 9 -4: ============================== -4: *** Open Babel Error in Align -4: Cannot align the reference and target as they are of different size -4: ============================== -4: *** Open Babel Error in GetRMSD -4: RMSD not available until you call Align() -4: ./test/aligntest.cpp:183: fabs(rmsd) > 1.0E-2 (FAIL) - 12/229 Test #13: test_automorphism_7 .............. Passed 0.24 sec -test 24 - Start 24: test_canonconsistent_2 - -24: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "2" -24: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -24: Environment variables: -24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -24: Test timeout computed to be: 1500 -14: Hao, Xu paper, fig. 2: structure 7 -22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 -15: Hao, Xu paper, fig. 2: structure 8 - 13/229 Test #4: test_align_4 .....................***Failed Error regular expression found in output. Regex=[FAIL] 0.37 sec -============================== -*** Open Babel Error in Align - Cannot align the reference and target as they are of different size -============================== -*** Open Babel Error in GetRMSD - RMSD not available until you call Align() -./test/aligntest.cpp:183: fabs(rmsd) > 1.0E-2 (FAIL) - - 14/229 Test #16: test_automorphism_10 ............. Passed 0.17 sec -test 25 - Start 25: test_canonconsistent_3 - -25: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "3" -25: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -25: Environment variables: -25: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -25: Test timeout computed to be: 1500 -test 26 - Start 26: test_canonfragment_1 - -26: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonfragmenttest" "1" -26: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -26: Environment variables: -26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -26: Test timeout computed to be: 1500 -21: ============================== -21: *** Open Babel Warning in ParseSmiles -21: Ignoring stereochemistry. Not enough connections to this atom. - 15/229 Test #14: test_automorphism_8 .............. Passed 0.29 sec - 16/229 Test #15: test_automorphism_9 .............. Passed 0.26 sec -test 27 - Start 27: test_canonstable_1 - -27: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonstabletest" "1" -27: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -27: Environment variables: -27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -27: Test timeout computed to be: 1500 -test 28 - Start 28: test_carspacegroup_1 - -28: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "1" -28: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -28: Environment variables: -28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -28: Test timeout computed to be: 1500 -25: PASSED TESTS: 20/20 - 17/229 Test #25: test_canonconsistent_3 ........... Passed 0.20 sec -test 29 - Start 29: test_carspacegroup_2 - -29: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "2" -29: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -29: Environment variables: -29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -29: Test timeout computed to be: 1500 - 18/229 Test #26: test_canonfragment_1 ............. Passed 0.20 sec -test 30 - Start 30: test_carspacegroup_3 - -30: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "3" -30: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -30: Environment variables: -30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -30: Test timeout computed to be: 1500 -24: PASSED TESTS: 10/10 - 19/229 Test #24: test_canonconsistent_2 ........... Passed 0.25 sec - 20/229 Test #28: test_carspacegroup_1 ............. Passed 0.17 sec -test 31 - Start 31: test_carspacegroup_4 - -31: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "4" -31: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -31: Environment variables: -31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -31: Test timeout computed to be: 1500 -test 32 - Start 32: test_cifspacegroup_1 - -32: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "1" -32: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -32: Environment variables: -32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -32: Test timeout computed to be: 1500 - 21/229 Test #19: test_builder_3 ................... Passed 0.42 sec -test 33 - Start 33: test_cifspacegroup_2 - -33: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "2" -33: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -33: Environment variables: -33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -33: Test timeout computed to be: 1500 -18: 56 - 22/229 Test #21: test_builder_5 ................... Passed 0.41 sec -test 34 - Start 34: test_cifspacegroup_3 - -34: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "3" -34: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -34: Environment variables: -34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -34: Test timeout computed to be: 1500 -17: - 23/229 Test #34: test_cifspacegroup_3 ............. Passed 0.04 sec -test 35 - Start 35: test_cifspacegroup_4 - -35: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "4" -35: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -35: Environment variables: -35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -35: Test timeout computed to be: 1500 - 24/229 Test #20: test_builder_4 ................... Passed 0.65 sec -test 36 - Start 36: test_cifspacegroup_5 - -36: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "5" -36: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -36: Environment variables: -36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -36: Test timeout computed to be: 1500 - 25/229 Test #22: test_builder_6 ................... Passed 0.64 sec -test 37 - Start 37: test_cifspacegroup_6 - -37: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "6" -37: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -37: Environment variables: -37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -37: Test timeout computed to be: 1500 - 26/229 Test #29: test_carspacegroup_2 ............. Passed 0.71 sec -test 38 - Start 38: test_cifspacegroup_7 - -38: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "7" -38: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -38: Environment variables: -38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -38: Test timeout computed to be: 1500 -23: PASSED TESTS: 18/18 - 27/229 Test #23: test_canonconsistent_1 ........... Passed 1.36 sec -test 39 - Start 39: test_cifspacegroup_8 - -39: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "8" -39: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -39: Environment variables: -39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -39: Test timeout computed to be: 1500 - 28/229 Test #33: test_cifspacegroup_2 ............. Passed 1.28 sec -test 40 - Start 40: test_cifspacegroup_9 - -40: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "9" -40: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -40: Environment variables: -40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -40: Test timeout computed to be: 1500 - 29/229 Test #31: test_carspacegroup_4 ............. Passed 1.51 sec -test 41 - Start 41: test_cifspacegroup_10 - -41: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "10" -41: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -41: Environment variables: -41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -41: Test timeout computed to be: 1500 - 30/229 Test #32: test_cifspacegroup_1 ............. Passed 1.51 sec -test 42 - Start 42: test_cifspacegroup_11 - -42: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "11" -42: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -42: Environment variables: -42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -42: Test timeout computed to be: 1500 - 31/229 Test #37: test_cifspacegroup_6 ............. Passed 1.18 sec -test 43 - Start 43: test_cifspacegroup_12 - -43: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "12" -43: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -43: Environment variables: -43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -43: Test timeout computed to be: 1500 -35: ============================== -35: *** Open Babel Warning in Find -35: Unknown space group error, please file a bug report. -35: ============================== -35: *** Open Babel Warning in Do -35: Converting to P 1 cell using available symmetry transformations. - 32/229 Test #35: test_cifspacegroup_4 ............. Passed 1.56 sec -test 44 - Start 44: test_cifspacegroup_13 - -44: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "13" -44: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -44: Environment variables: -44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -44: Test timeout computed to be: 1500 - 33/229 Test #38: test_cifspacegroup_7 ............. Passed 1.25 sec -test 45 - Start 45: test_cistrans_1 - -45: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "1" -45: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -45: Environment variables: -45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -45: Test timeout computed to be: 1500 - 34/229 Test #30: test_carspacegroup_3 ............. Passed 2.02 sec -test 46 - Start 46: test_cistrans_2 - -46: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "2" -46: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -46: Environment variables: -46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -46: Test timeout computed to be: 1500 - 35/229 Test #45: test_cistrans_1 .................. Passed 0.08 sec -test 47 - Start 47: test_cistrans_3 - -47: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "3" -47: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -47: Environment variables: -47: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -47: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -47: Test timeout computed to be: 1500 -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : double bond begin id is invalid. -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : double bond end id is invalid. -47: ============================== -47: *** Open Babel Error in SetConfig -47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. - 36/229 Test #47: test_cistrans_3 .................. Passed 0.02 sec -test 48 - Start 48: test_cistrans_4 - -48: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "4" -48: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -48: Environment variables: -48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -48: Test timeout computed to be: 1500 - 37/229 Test #46: test_cistrans_2 .................. Passed 0.08 sec -test 49 - Start 49: test_cistrans_5 - -49: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "5" -49: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -49: Environment variables: -49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -49: Test timeout computed to be: 1500 - 38/229 Test #36: test_cifspacegroup_5 ............. Passed 1.82 sec - 39/229 Test #48: test_cistrans_4 .................. Passed 0.07 sec - 40/229 Test #49: test_cistrans_5 .................. Passed 0.05 sec -test 50 - Start 50: test_cistrans_6 - -50: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "6" -50: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -50: Environment variables: -50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -50: Test timeout computed to be: 1500 -test 51 - Start 51: test_cistrans_7 - -51: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "7" -51: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -51: Environment variables: -51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -51: Test timeout computed to be: 1500 -test 52 - Start 52: test_cistrans_8 - -52: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "8" -52: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -52: Environment variables: -52: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -52: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -52: Test timeout computed to be: 1500 -52: ============================== -52: *** Open Babel Information in IsOnSameAtom -52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 41/229 Test #52: test_cistrans_8 .................. Passed 0.17 sec -test 53 - Start 53: test_cistrans_9 - -53: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "9" -53: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -53: Environment variables: -53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -53: Test timeout computed to be: 1500 - 42/229 Test #50: test_cistrans_6 .................. Passed 0.46 sec -test 54 - Start 54: test_conversion_1 - -54: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "conversion" "1" -54: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -54: Environment variables: -54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -54: Test timeout computed to be: 1500 - 43/229 Test #51: test_cistrans_7 .................. Passed 0.52 sec -test 55 - Start 55: test_graphsym_1 - -55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1" -55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -55: Environment variables: -55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -55: Test timeout computed to be: 1500 - 44/229 Test #44: test_cifspacegroup_13 ............ Passed 0.98 sec -test 56 - Start 56: test_graphsym_2 - -56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2" -56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -56: Environment variables: -56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -56: Test timeout computed to be: 1500 -55: Testing generic smiles <-> canonical smiles -56: Testing generic smiles <-> canonical smiles -53: ============================== -53: *** Open Babel Information in IsOnSameAtom -53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 45/229 Test #53: test_cistrans_9 .................. Passed 0.42 sec -test 57 - Start 57: test_graphsym_3 - -57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3" -57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -57: Environment variables: -57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -57: Test timeout computed to be: 1500 -57: stereo/razinger_fig3.mol -54: ============================== -54: *** Open Babel Warning in WriteMolecule -54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -54: # Unit tests for OBConversion -54: 1..9 -54: ok 1 -54: ok 2 -54: ok 3 -54: ok 4 -54: ok 5 -54: ok 6 -54: ok 7 -54: ok 8 - 46/229 Test #39: test_cifspacegroup_8 ............. Passed 1.88 sec -test 58 - Start 58: test_graphsym_4 - -58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" -58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -58: Environment variables: -58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -58: Test timeout computed to be: 1500 - 47/229 Test #54: test_conversion_1 ................ Passed 0.40 sec -test 59 - Start 59: test_graphsym_5 - -59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" -59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -59: Environment variables: -59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -59: Test timeout computed to be: 1500 -58: stereo/razinger_fig7_20.mol -56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O -55: smiles: C[C@H](O)N -55: mol1.NumAtoms = 4 -55: canSmiles: C[C@H](O)N -55: mol2.NumAtoms = 4 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: Cl[C@@](CCl)(I)Br -55: mol1.NumAtoms = 6 -55: canSmiles: ClC[C@](I)(Br)Cl -55: mol2.NumAtoms = 6 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: Cl/C=C/F -55: mol1.NumAtoms = 4 -55: canSmiles: F/C=C/Cl -55: mol2.NumAtoms = 4 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO -55: mol1.NumAtoms = 19 -55: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O -55: mol2.NumAtoms = 19 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 -55: mol1.NumAtoms = 23 -59: stereo/razinger_fig7_48.mol - 48/229 Test #40: test_cifspacegroup_9 ............. Passed 1.71 sec - 49/229 Test #41: test_cifspacegroup_10 ............ Passed 1.55 sec -test 60 - Start 60: test_gzip_1 - -60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" -60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -60: Environment variables: -60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -60: Test timeout computed to be: 1500 -test 61 - Start 61: test_addh_1 - -61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" -61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -61: Environment variables: -61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -61: Test timeout computed to be: 1500 -55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 -55: mol2.NumAtoms = 23 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -55: mol1.NumAtoms = 12 -55: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O -55: mol2.NumAtoms = 12 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 -55: mol1.NumAtoms = 23 -55: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC -55: mol2.NumAtoms = 23 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C -55: mol1.NumAtoms = 18 -55: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C -55: mol2.NumAtoms = 18 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CC[C@H](O1)CC[C@@]12CCCO2 -55: mol1.NumAtoms = 11 -55: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 -55: mol2.NumAtoms = 11 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CN1CCC[C@H]1c2cccnc2 -55: mol1.NumAtoms = 12 -55: canSmiles: CN1CCC[C@H]1c1cccnc1 -55: mol2.NumAtoms = 12 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N -55: mol1.NumAtoms = 17 -55: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O -55: mol2.NumAtoms = 17 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl -55: mol1.NumAtoms = 31 -55: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C -55: mol2.NumAtoms = 31 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O -55: mol1.NumAtoms = 21 -55: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C -55: mol2.NumAtoms = 21 -55: . -55: -55: Testing generic smiles <-> canonical smiles -55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 -55: mol1.NumAtoms = 11 -55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C -55: mol2.NumAtoms = 11 -55: . -55: -60: -60: # Testing gzip handling... -56: mol1.NumAtoms = 24 -56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O -56: mol2.NumAtoms = 24 -56: . -56: - 50/229 Test #55: test_graphsym_1 .................. Passed 0.45 sec -test 62 - Start 62: test_implicitH_1 - -62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" -62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -62: Environment variables: -62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -62: Test timeout computed to be: 1500 -61: -61: # Testing addh handling... -57: 1: 1 -57: 2: 1 -57: 3: 1 -57: 4: 1 -57: 5: 2 -57: 6: 2 -57: 7: 2 -57: 8: 2 -57: 9: 3 -57: 10: 3 -57: 11: 3 -57: 12: 3 -57: 13: 4 -57: 14: 4 -57: stereo/razinger_fig7_1.mol -57: 1: 1 -57: 2: 5 -57: 3: 2 -57: 4: 4 -57: 5: 3 -57: stereo/razinger_fig7_2.mol -57: 1: 4 -57: 2: 5 -57: 3: 7 -57: 4: 6 -57: 5: 6 -57: 6: 7 -57: 7: 5 -57: 8: 4 -57: 9: 3 -57: 10: 3 -57: 11: 2 -57: 12: 2 -57: 13: 1 -57: 14: 1 -57: stereo/razinger_fig7_3.mol -57: 1: 3 -57: 2: 5 -57: 3: 1 -57: 4: 5 -57: 5: 6 -57: 6: 3 -57: 7: 7 -57: 8: 7 -57: 9: 2 -57: 10: 2 -57: 11: 4 -57: 12: 4 -57: stereo/razinger_fig7_4.mol -57: 1: 7 -57: 2: 5 -57: 3: 6 -57: 4: 6 -57: 5: 3 -57: 6: 4 -57: 7: 1 -57: 8: 2 -57: 9: 4 -57: 10: 3 -57: stereo/razinger_fig7_5.mol -57: 1: 4 -57: 2: 4 -57: 3: 4 -57: 4: 5 -57: 5: 3 -57: 6: 3 -57: 7: 3 -57: 8: 1 -57: 9: 2 -57: 10: 1 -57: 11: 2 -57: 12: 2 -57: 13: 1 -57: stereo/razinger_fig7_6.mol -57: 1: 3 -57: 2: 4 -57: 3: 3 -57: 4: 3 -57: 5: 3 -57: 6: 1 -57: 7: 2 -57: 8: 1 -57: 9: 2 -57: 10: 1 -57: 11: 2 -57: 12: 1 -57: 13: 2 -57: stereo/razinger_fig7_7.mol -57: 1: 6 -57: 2: 7 -57: 3: 5 -57: 4: 6 -57: 5: 6 -57: 6: 1 -57: 7: 4 -57: 8: 3 -57: 9: 2 -57: 10: 3 -57: 11: 4 -57: 12: 3 -57: 13: 4 -57: stereo/razinger_fig7_8.mol -57: 1: 6 -57: 2: 7 -57: 3: 5 -57: 4: 6 -57: 5: 5 -57: 6: 1 -57: 7: 2 -57: 8: 1 -57: 9: 2 -57: 10: 3 -57: 11: 4 -57: 12: 3 -57: 13: 4 -57: stereo/razinger_fig7_9.mol -57: 1: 8 -57: 2: 10 -57: 3: 9 -57: 4: 8 -57: 5: 7 -57: 6: 5 -57: 7: 2 -57: 8: 1 -57: 9: 6 -57: 10: 3 -57: 11: 4 -57: 12: 3 -57: 13: 4 -57: stereo/razinger_fig7_10.mol -57: 1: 10 -57: 2: 13 -57: 3: 11 -57: 4: 12 -57: 5: 9 -57: 6: 5 -57: 7: 2 -57: 8: 1 -57: 9: 6 -57: 10: 7 -57: 11: 8 -57: 12: 3 -57: 13: 4 -57: stereo/razinger_fig7_11.mol -57: 1: 2 -57: 2: 8 -57: 3: 1 -57: 4: 4 -57: 5: 3 -57: 6: 4 -57: 7: 7 -57: 8: 5 -57: 9: 5 -57: 10: 6 -57: 11: 3 -57: 12: 7 -57: 13: 1 -57: 14: 2 -57: 15: 6 -57: 16: 8 -57: 17: 9 -57: stereo/razinger_fig7_12.mol -57: 1: 6 -57: 2: 16 -57: 3: 5 -57: 4: 4 -57: 5: 7 -57: 6: 8 -57: 7: 13 -57: 8: 11 -57: 9: 9 -57: 10: 12 -57: 11: 3 -57: 12: 15 -57: 13: 1 -57: 14: 2 -57: 15: 10 -57: 16: 14 -57: 17: 17 -57: stereo/razinger_fig7_13.mol -57: 1: 4 -57: 2: 4 -57: 3: 3 -57: 4: 2 -57: 5: 1 -57: 6: 3 -57: 7: 1 -57: 8: 2 -57: 9: 3 -57: 10: 2 -57: 11: 1 -57: 12: 3 -57: 13: 2 -57: 14: 1 -57: stereo/razinger_fig7_14.mol -57: 1: 2 -57: 2: 3 -57: 3: 4 -57: 4: 4 -57: 5: 3 -57: 6: 1 -57: 7: 1 -57: stereo/razinger_fig7_15.mol -57: 1: 4 -57: 2: 3 -57: 3: 5 -57: 4: 5 -57: 5: 3 -57: 6: 2 -57: 7: 2 -57: 8: 1 -57: stereo/razinger_fig7_16.mol -57: 1: 2 -57: 2: 3 -57: 3: 4 -57: 4: 4 -57: 5: 3 -57: 6: 2 -57: 7: 1 -57: 8: 1 -57: stereo/razinger_fig7_17.mol -57: 1: 3 -57: 2: 5 -57: 3: 4 -57: 4: 5 -57: 5: 3 -57: 6: 2 -57: 7: 1 -57: 8: 1 -57: stereo/razinger_fig7_18.mol -57: 1: 3 -57: 2: 2 -57: 3: 2 -57: 4: 3 -57: 5: 2 -57: 6: 2 -57: 7: 1 -57: 8: 1 -57: stereo/razinger_fig7_19.mol -57: 1: 3 -57: 2: 4 -57: 3: 5 -57: 4: 6 -57: 5: 5 -57: 6: 4 -57: 7: 1 -57: 8: 2 -57: 9: 2 -58: 1: 3 -58: 2: 3 -58: 3: 4 -58: 4: 5 -58: 5: 5 -58: 6: 4 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: stereo/razinger_fig7_21.mol -58: 1: 4 -58: 2: 6 -58: 3: 5 -58: 4: 7 -58: 5: 5 -58: 6: 6 -58: 7: 2 -58: 8: 3 -58: 9: 3 -58: 10: 1 -58: 11: 1 -58: stereo/razinger_fig7_22.mol -58: 1: 2 -58: 2: 2 -58: 3: 2 -58: 4: 2 -58: 5: 1 -58: 6: 1 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_23.mol -58: 1: 4 -58: 2: 3 -58: 3: 4 -58: 4: 3 -58: 5: 1 -58: 6: 2 -58: 7: 1 -58: 8: 2 -58: stereo/razinger_fig7_24.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 2 -58: 6: 2 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_25.mol -58: 1: 2 -58: 2: 3 -58: 3: 4 -58: 4: 2 -58: 5: 3 -58: 6: 3 -58: 7: 4 -58: 8: 4 -58: 9: 1 -58: 10: 4 -58: 11: 1 -58: 12: 1 -58: 13: 2 -58: 14: 3 -58: 15: 2 -58: 16: 1 -58: stereo/razinger_fig7_26.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 3 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: 11: 2 -58: 12: 2 -58: stereo/razinger_fig7_27.mol -58: 1: 6 -58: 2: 4 -58: 3: 5 -58: 4: 8 -58: 5: 5 -58: 6: 4 -58: 7: 7 -58: 8: 2 -58: 9: 3 -58: 10: 1 -58: stereo/razinger_fig7_28.mol -58: 1: 2 -58: 2: 3 -58: 3: 2 -58: 4: 3 -58: 5: 2 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 1 -58: stereo/razinger_fig7_29.mol -59: 1: 2 -59: 2: 3 -59: 3: 3 -59: 4: 2 -59: 5: 1 -59: 6: 1 -59: 7: 2 -59: 8: 1 -59: 9: 1 -59: 10: 2 -59: stereo/razinger_fig7_49.mol -59: 1: 5 -59: 2: 11 -59: 3: 10 -59: 4: 7 -59: 5: 2 -59: 6: 3 -59: 7: 6 -59: 8: 4 -59: 9: 9 -59: 10: 8 -59: 11: 1 -59: stereo/razinger_fig7_50.mol -59: 1: 3 -59: 2: 5 -59: 3: 5 -59: 4: 3 -59: 5: 1 -59: 6: 1 -59: 7: 4 -59: 8: 2 -59: 9: 4 -59: stereo/razinger_fig7_51.mol -59: 1: 3 -59: 2: 6 -59: 3: 7 -59: 4: 5 -59: 5: 1 -59: 6: 2 -59: 7: 4 -59: 8: 4 -59: 9: 6 -59: 10: 7 -59: 11: 3 -59: 12: 2 -59: 13: 1 -59: 14: 5 -59: stereo/razinger_fig7_52.mol -59: 1: 2 -59: 2: 4 -59: 3: 4 -59: 4: 2 -59: 5: 1 -59: 6: 1 -59: 7: 3 -59: 8: 4 -59: 9: 4 -59: 10: 3 -59: 11: 2 -59: 12: 1 -59: 13: 1 -59: 14: 2 -59: stereo/razinger_fig7_58.mol - 51/229 Test #56: test_graphsym_2 .................. Passed 0.52 sec - 52/229 Test #57: test_graphsym_3 .................. Passed 0.36 sec -test 63 - Start 63: test_lssr_1 - -63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" -63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -63: Environment variables: -63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -63: Test timeout computed to be: 1500 -test 64 - Start 64: test_lssr_2 - -64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" -64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -64: Environment variables: -64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -64: Test timeout computed to be: 1500 -58: 1: 3 -58: 2: 5 -58: 3: 4 -58: 4: 6 -58: 5: 4 -58: 6: 5 -58: 7: 1 -58: 8: 1 -58: 9: 2 - 53/229 Test #58: test_graphsym_4 .................. Passed 0.26 sec -test 65 - Start 65: test_lssr_3 - -65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" -65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -65: Environment variables: -65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -65: Test timeout computed to be: 1500 -63: Shuffling: aromatics.smi -59: 1: 3 -59: 2: 2 -59: 3: 4 -59: 4: 4 -59: 5: 5 -59: 6: 2 -59: 7: 3 -59: 8: 3 -59: 9: 3 -59: 10: 1 -59: 11: 1 -59: stereo/razinger_fig7_59.mol -59: 1: 2 -59: 2: 4 -59: 3: 2 -59: 4: 3 -59: 5: 3 -59: 6: 2 -59: 7: 3 -59: 8: 3 -59: 9: 2 -59: 10: 1 -59: 11: 1 -59: 12: 1 -59: 13: 1 -59: stereo/razinger_fig7_60.mol -59: 1: 3 -59: 2: 7 -59: 3: 4 -59: 4: 5 -59: 5: 6 -59: 6: 4 -59: 7: 5 -59: 8: 6 -59: 9: 3 -59: 10: 2 -59: 11: 1 -59: 12: 2 -59: 13: 1 -59: stereo/razinger_fig7_64.mol -59: 1: 4 -59: 2: 7 -59: 3: 6 -59: 4: 8 -59: 5: 3 -59: 6: 2 -59: 7: 4 -59: 8: 2 -59: 9: 3 -59: 10: 8 -59: 11: 5 -59: 12: 5 -59: 13: 1 -59: 14: 1 -59: stereo/razinger_fig7_69.mol -59: 1: 2 -59: 2: 2 -59: 3: 2 -59: 4: 2 -59: 5: 2 -59: 6: 2 -59: 7: 1 -59: 8: 1 -59: 9: 1 -59: 10: 1 -59: 11: 1 -59: 12: 1 -64: Shuffling: nci.smi - 54/229 Test #42: test_cifspacegroup_11 ............ Passed 1.73 sec -test 66 - Start 66: test_lssr_4 - -66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" -66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -66: Environment variables: -66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -66: Test timeout computed to be: 1500 -65: Shuffling: attype.00.smi -66: Shuffling: rings/tetrahedron.mdl - 55/229 Test #59: test_graphsym_5 .................. Passed 0.31 sec -test 67 - Start 67: test_lssr_5 - -67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" -67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -67: Environment variables: -67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -67: Test timeout computed to be: 1500 -67: Verify LSSR: rings/tetrahedron.mdl -67: Verify LSSR: rings/cubane.mdl -67: Verify LSSR: rings/cubane2.mdl -67: Verify LSSR: rings/octahedron.mdl -67: Verify LSSR: rings/bridged1.mdl -67: Verify LSSR: rings/fullerene20.mdl -67: Verify LSSR: rings/fullerene60.mdl - 56/229 Test #43: test_cifspacegroup_12 ............ Passed 1.87 sec -test 68 - Start 68: test_isomorphism_1 - -68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" -68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -68: Environment variables: -68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -68: Test timeout computed to be: 1500 -62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 -62: -62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 -62: -62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 -62: -62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 -62: -62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 -62: -62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 -62: -62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 -62: -62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 -62: -62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 -62: -62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 -62: -62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 -62: -62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 -62: -62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 -62: -62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 -62: -62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 -62: -62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 -62: -62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 -62: -62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 -62: -62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 -62: -62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 -62: -62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 -62: -62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 -62: -62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 -62: - 57/229 Test #67: test_lssr_5 ...................... Passed 0.14 sec -test 69 - Start 69: test_isomorphism_2 - -69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" -69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -69: Environment variables: -69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -69: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf -69: testIsomorphism2 - 58/229 Test #62: test_implicitH_1 ................. Passed 0.37 sec -test 70 - Start 70: test_isomorphism_3 - -70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" -70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -70: Environment variables: -70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -70: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf -70: testIsomorphism3 -66: Shuffling: rings/cubane.mdl -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf -69: 1 - 59/229 Test #69: test_isomorphism_2 ............... Passed 0.13 sec -test 71 - Start 71: test_isomorphism_4 - -71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" -71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -71: Environment variables: -71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -71: Test timeout computed to be: 1500 -66: Shuffling: rings/cubane2.mdl -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf -71: testIsomorphism4 -66: Shuffling: rings/octahedron.mdl -70: 2 -66: Shuffling: rings/bridged1.mdl -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf -66: Shuffling: rings/fullerene20.mdl - 60/229 Test #68: test_isomorphism_1 ............... Passed 0.30 sec -test 72 - Start 72: test_isomorphism_5 - -72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" -72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -72: Environment variables: -72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -72: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf - 61/229 Test #70: test_isomorphism_3 ............... Passed 0.29 sec -test 73 - Start 73: test_isomorphism_6 - -73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" -73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -73: Environment variables: -73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -73: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf - 62/229 Test #63: test_lssr_1 ...................... Passed 0.60 sec -test 74 - Start 74: test_isomorphism_7 - -74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" -74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -74: Environment variables: -74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -74: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf -73: testAutomorphismMask -74: testAutomorphismMask2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf -71: 2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf - 63/229 Test #71: test_isomorphism_4 ............... Passed 0.36 sec -test 75 - Start 75: test_isomorphism_8 - -75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" -75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -75: Environment variables: -75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -75: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf -75: testAutomorphismPreMapping -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf -66: Shuffling: rings/fullerene60.mdl -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf -73: 4 -73: 8 -73: 0 1 2 3 4 5 9 8 7 10 11 12 13 -73: 0 1 2 3 4 5 9 8 13 12 11 10 7 -73: 4 3 2 1 0 5 9 8 7 10 11 12 13 -73: 4 3 2 1 0 5 9 8 13 12 11 10 7 -73: 10 7 8 13 12 11 9 2 1 0 5 4 3 -73: 10 7 8 13 12 11 9 2 3 4 5 0 1 -73: 12 13 8 7 10 11 9 2 1 0 5 4 3 -73: 12 13 8 7 10 11 9 2 3 4 5 0 1 -72: 3 -72: 1 -72: 2 -72: 1 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf - 64/229 Test #72: test_isomorphism_5 ............... Passed 0.45 sec -test 76 - Start 76: test_isomorphism_9 - -76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" -76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -76: Environment variables: -76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -76: Test timeout computed to be: 1500 - 65/229 Test #73: test_isomorphism_6 ............... Passed 0.42 sec -test 77 - Start 77: test_multicml_1 - -77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" -77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -77: Environment variables: -77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -77: Test timeout computed to be: 1500 -76: testIsomorphism9 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf - 66/229 Test #74: test_isomorphism_7 ............... Passed 0.43 sec -77: -77: # Testing handling of multi-molecule cml files... -test 78 - Start 78: test_periodic_1 - -78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" -78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -78: Environment variables: -78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -78: Test timeout computed to be: 1500 - 67/229 Test #78: test_periodic_1 .................. Passed 0.02 sec -test 79 - Start 79: test_periodic_2 - -79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" -79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -79: Environment variables: -79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -79: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddx_pgx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de5_rnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf - 68/229 Test #79: test_periodic_2 .................. Passed 0.03 sec -test 80 - Start 80: test_periodic_3 - -80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" -80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -80: Environment variables: -80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -80: Test timeout computed to be: 1500 -75: 2 - 69/229 Test #75: test_isomorphism_8 ............... Passed 0.36 sec -test 81 - Start 81: test_periodic_4 - -81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" -81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -81: Environment variables: -81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -81: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dib_l34.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1did_dig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dig_l37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dil_eqp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dj9_kam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djw_cip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djy_i2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djz_ip2.sdf - 70/229 Test #81: test_periodic_4 .................. Passed 0.04 sec -test 82 - Start 82: test_regressions_1 - -82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" -82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -82: Environment variables: -82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -82: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf - 71/229 Test #77: test_multicml_1 .................. Passed 0.26 sec -test 83 - Start 83: test_regressions_221 - -83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221" -83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -83: Environment variables: -83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -83: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf - 72/229 Test #80: test_periodic_3 .................. Passed 0.29 sec -test 84 - Start 84: test_regressions_222 - -84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222" -84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -84: Environment variables: -84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -84: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf - 73/229 Test #76: test_isomorphism_9 ............... Passed 0.50 sec -test 85 - Start 85: test_regressions_223 - -85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223" -85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -85: Environment variables: -85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -85: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf - 74/229 Test #60: test_gzip_1 ...................... Passed 1.90 sec -test 86 - Start 86: test_regressions_224 - -86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224" -86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -86: Environment variables: -86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -86: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gag_112.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gai_gac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gar_u89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gcz_yz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gfy_col.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gg5_e09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ggd_faf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi5_123.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi6_124.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi7_120.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi8_bmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gij_2pu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gil_gsp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1giu_ade.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnp_agn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqs_saf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grq_clk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grr_clc.sdf - 75/229 Test #84: test_regressions_222 ............. Passed 0.55 sec -test 87 - Start 87: test_regressions_225 - -87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225" -87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -87: Environment variables: -87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -87: Test timeout computed to be: 1500 - 76/229 Test #85: test_regressions_223 ............. Passed 0.48 sec -test 88 - Start 88: test_regressions_226 - -88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226" -88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -88: Environment variables: -88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -88: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt8_uaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gtb_pzq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1guh_gsb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gvc_nta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw1_nin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gw9_lxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gwx_433.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gx2_bho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gxz_brt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyk_cdg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gym_myg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gyq_nbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzf_nir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzm_lda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzp_gm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_pii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzq_twt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gzr_c15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h0s_fa6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1d_bia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h1m_kmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf - 77/229 Test #86: test_regressions_224 ............. Passed 0.30 sec -test 89 - Start 89: test_regressions_227 - -89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" -89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -89: Environment variables: -89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -89: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h35_r01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h4q_pri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h66_rh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb2_scv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hbv_gan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hdq_inf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1he3_mbv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hee_lhy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf - 78/229 Test #89: test_regressions_227 ............. Passed 0.21 sec -test 90 - Start 90: test_regressions_228 - -90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" -90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -90: Environment variables: -90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -90: Test timeout computed to be: 1500 -88: Rep: 0 -88: 0 [H] --> [H] ([H]) -88: 1 [H][H] --> [H][H] ([H][H]) -88: 2 [HH] --> [HH] ([HH]) -88: 3 C --> C (C) -88: 4 [C] --> [C] ([C]) -88: 5 [CH] --> [CH] ([CH]) -88: 6 [CH3] --> [CH3] ([CH3]) -88: 7 [CH4] --> C (C) -88: 8 [CH5] --> [CH5] ([CH5]) -88: 9 C[H] --> C (C) -88: 10 [C][H] --> [CH] ([CH]) -88: 11 [CH3][H] --> C (C) -88: 12 [CH2]([H])[H] --> C (C) -88: 13 [U][H] --> [UH] ([UH]) -88: 14 [UH2] --> [UH2] ([UH2]) -88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 20 C[H:1] --> C (C) -88: 21 C[2H] --> C[2H] (C[2H]) -88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) -88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) -88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) -88: 25 F[I]F --> F[I]F (F[I]F) -88: Rep: 1 -88: 0 [H] --> [H] ([H]) -88: 1 [H][H] --> [H][H] ([H][H]) -88: 2 [HH] --> [HH] ([HH]) -88: 3 C --> C (C) -88: 4 [C] --> [C] ([C]) -88: 5 [CH] --> [CH] ([CH]) -88: 6 [CH3] --> [CH3] ([CH3]) -88: 7 [CH4] --> C (C) -88: 8 [CH5] --> [CH5] ([CH5]) -88: 9 C[H] --> C[H] (C[H]) -88: 10 [C][H] --> [C][H] ([C][H]) -88: 11 [CH3][H] --> C[H] (C[H]) -88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) -88: 13 [U][H] --> [U][H] ([U][H]) -88: 14 [UH2] --> [UH2] ([UH2]) -88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) -88: 20 C[H:1] --> C[H] (C[H]) -88: 21 C[2H] --> C[2H] (C[2H]) -88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) -88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) -88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) -88: 25 F[I]F --> F[I]F (F[I]F) -88: Rep: 2 -88: 0 [H] --> [H] ([H]) -88: 1 [H][H] --> [H][H] ([H][H]) -88: 2 [HH] --> [H][H] ([H][H]) -88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 4 [C] --> [C] ([C]) -88: 5 [CH] --> [C][H] ([C][H]) -88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) -88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) -88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 10 [C][H] --> [C][H] ([C][H]) -88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 13 [U][H] --> [U][H] ([U][H]) -88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) -88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) -88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) -88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) -88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) -88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) -88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) -88: 25 F[I]F --> F[I]F (F[I]F) -88: Rep: 3 -88: 0 [H] --> [#1] ([#1]) -88: 1 [H][H] --> [#1][#1] ([#1][#1]) -88: 2 [HH] --> [#1] ([#1]) -88: 3 C --> C (C) -88: 4 [C] --> C (C) -88: 5 [CH] --> C (C) -88: 6 [CH3] --> C (C) -88: 7 [CH4] --> C (C) -88: 8 [CH5] --> C (C) -88: 9 C[H] --> [C!H0] ([C!H0]) -88: 10 [C][H] --> [C!H0] ([C!H0]) -88: 11 [CH3][H] --> [C!H0] ([C!H0]) -88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) -88: 13 [U][H] --> [U!H0] ([U!H0]) -88: 14 [UH2] --> [U] ([U]) -88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) -88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 20 C[H:1] --> [C!H0] ([C!H0]) -88: 21 C[2H] --> C[2#1] (C[2#1]) -88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) -88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) -88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) -88: 25 F[I]F --> FIF (FIF) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf - 79/229 Test #88: test_regressions_226 ............. Passed 0.44 sec -test 91 - Start 91: test_regressions_240 - -91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" -91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -91: Environment variables: -91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -91: Test timeout computed to be: 1500 - 80/229 Test #87: test_regressions_225 ............. Passed 0.46 sec -test 92 - Start 92: test_regressions_241 - -92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" -92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -92: Environment variables: -92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -92: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf - 81/229 Test #90: test_regressions_228 ............. Passed 0.52 sec -test 93 - Start 93: test_regressions_242 - -93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" -93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -93: Environment variables: -93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -93: Test timeout computed to be: 1500 - 82/229 Test #91: test_regressions_240 ............. Passed 0.43 sec - 83/229 Test #92: test_regressions_241 ............. Passed 0.42 sec -test 94 - Start 94: test_regressions_1794 - -94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" -94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -94: Environment variables: -94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -94: Test timeout computed to be: 1500 -test 95 - Start 95: test_regressions_2111 - -95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" -95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -95: Environment variables: -95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -95: Test timeout computed to be: 1500 -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 1). -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 2). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 3). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 4). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 5). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 6). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 7). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 8). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 9). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 10). -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf - 84/229 Test #93: test_regressions_242 ............. Passed 0.36 sec -test 96 - Start 96: test_rotor_1 - -96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" -96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -96: Environment variables: -96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -96: Test timeout computed to be: 1500 - 85/229 Test #94: test_regressions_1794 ............ Passed 0.37 sec -test 97 - Start 97: test_rotor_2 - -97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" -97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -97: Environment variables: -97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -97: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf -95: ============================== -95: *** Open Babel Warning in InChI code -95: #1 :Omitted undefined stereo - 86/229 Test #96: test_rotor_1 ..................... Passed 0.07 sec -test 98 - Start 98: test_rotor_3 - -98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" -98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -98: Environment variables: -98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -98: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf - 87/229 Test #95: test_regressions_2111 ............ Passed 0.47 sec -test 99 - Start 99: test_rotor_4 - -99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" -99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -99: Environment variables: -99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -99: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf - 88/229 Test #97: test_rotor_2 ..................... Passed 0.16 sec -test 100 - Start 100: test_shuffle_1 - -100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" -100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -100: Environment variables: -100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -100: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf -100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf - 89/229 Test #98: test_rotor_3 ..................... Passed 0.46 sec -test 101 - Start 101: test_shuffle_2 - -101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" -101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -101: Environment variables: -101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -101: Test timeout computed to be: 1500 -101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf -100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf - 90/229 Test #99: test_rotor_4 ..................... Passed 0.57 sec -test 102 - Start 102: test_shuffle_3 - -102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3" -102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -102: Environment variables: -102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -102: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N -102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf -101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3e_696.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3h_907.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3j_334.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3l_678.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3m_785.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3p_655.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o42_843.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o44_852.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o46_903.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o47_822.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 -101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -102: ref = O[C@@H]1CC[C@@H](CC1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 -102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o48_853.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o49_493.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4b_876.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4f_790.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4g_i59.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4h_772.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4j_is2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4o_hps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4p_791.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4q_256.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 -102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D1.smi -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/razinger_fig7_5_spec.mol -102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 -100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanediol_D1.mol -102: ref = O[C@@H]1CC[C@@H](CC1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanediol_D2.mol -102: ref = O[C@@H]1CC[C@H](CC1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanetriol_D1.mol -102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanetriol_D2.mol -102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D1.mol -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D2.mol -102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D3.mol -102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D4.mol -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O -100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf -102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C -102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf -102: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf -102: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_cis.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_epi.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_allo.mol -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C -101: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_myo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_muco.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -102: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -102: True Shuffling: stereo/inositol_neo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_scyllo.mol -102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroD.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroL.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O -102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf -102: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= - 91/229 Test #102: test_shuffle_3 ................... Passed 1.14 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf -101: ==================== end doRoundtrip ========================= -test 103 - Start 103: test_shuffle_4 - -103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4" -103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -103: Environment variables: -103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -103: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O -101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -103: True Shuffling: stereo/razinger_fig7_19_spec1.mol -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 -101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkc_alb.sdf -100: ==================== start doRoundtrip ========================= -103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 -101: ref = O[C@@H]1CC[C@@H](CC1)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec2.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec3.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec4.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkm_gen.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec5.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 -101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_20_spec1.mol -103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_26_spec1.mol -103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_59_spec1.mol -103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: c1[14cH]cccc1 -100: ref = [14cH]1ccccc1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_30.mol -103: ref = C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_34.mol -103: ref = C/C=C/C(/C=C/C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_35.mol -103: ref = C/C=C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_36.mol -103: ref = CC(/C=C/C(O)C)O -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_37.mol -103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]cccc1 -100: ref = [14cH]1[14cH]cccc1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 -100: ref = [14cH]1[14cH]ccc[14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_38.mol -103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_39.mol -103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 -100: ref = [14cH]1[14cH][14cH]cc[14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 -100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= - 92/229 Test #103: test_shuffle_4 ................... Passed 0.59 sec -test 104 - Start 104: test_shuffle_5 - -104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5" -104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -104: Environment variables: -104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -104: Test timeout computed to be: 1500 -104: True Shuffling: stereo/canon1.mol -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 -100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: stereo/error2.smi -100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C -101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon2.mol -104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 -101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon3.mol -104: ref = C[C@@H]1CC[C@H](CC1)C canon3 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon4.mol -104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon5.mol -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon6.mol -104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon7.mol -104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon8.mol -104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon9.mol -104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon10.mol -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 -101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 -101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon11.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon12.mol -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 -101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon13.mol -104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon14.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 -101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon15.mol -104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 -101: ==================== end doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon16.mol -104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C -101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon17.mol -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 -101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 -101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon18.mol -101: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s5z_son.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s64_778.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6p_iet.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s83_4ha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s8c_bla.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9d_afb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9e_adb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9g_abz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 -101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= - 93/229 Test #65: test_lssr_3 ...................... Passed 6.13 sec -test 105 - Start 105: test_smiles_1 - -105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" -105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -105: Environment variables: -105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -105: Test timeout computed to be: 1500 -104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 -104: ==================== start doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ============================== -100: *** Open Babel Warning in ParseSmiles -100: Failed to kekulize aromatic SMILES -100: -100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon1.mol -101: ref = CC1CCC2(CC1)CCCCC2 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon2.mol -101: ref = C1CCC2C(C1)CC1(C2)CCC1 -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 -104: ==================== start doRoundtrip ========================= -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf -105: testTetrahedralStereo1() -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon20.mol -101: ==================== start doRoundtrip ========================= -104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon21.mol -104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 -104: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP1](Cl)(Br)I - 94/229 Test #101: test_shuffle_2 ................... Passed 2.56 sec -test 106 - Start 106: test_smiles_2 - -106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" -106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -106: Environment variables: -106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -106: Test timeout computed to be: 1500 -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon22.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon23.mol -104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon24.mol -104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans1.mol -104: ref = C/C=C\C[C@H](C/C=C/C)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans2.mol -104: ref = C/C=C/C[C@H](C/C=C/C)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans3.mol -106: Testing generic smiles <-> canonical smiles -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP2](Br)(Cl)I -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP3](Cl)(I)Br -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -104: ref = C/C=C/1\CC/C(=C\C)/CC1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans4.mol -104: ref = C/C=C/1\CC/C(=C/C)/CC1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans5.mol -104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 - 95/229 Test #100: test_shuffle_1 ................... Passed 2.97 sec -test 107 - Start 107: test_smiles_3 - -107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" -107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -107: Environment variables: -107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -107: Test timeout computed to be: 1500 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans6.mol -104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans7.mol -104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans8.mol -104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf -107: Testing generic smiles <-> canonical smiles -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans9.mol -104: ref = C/C=C/1\C(=C\C)\C1=C/C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans15.mol -104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans16.mol -104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf -106: smiles: F[Po@SP1](Cl)(Br)I -104: ==================== start doRoundtrip ========================= -105: smiles: C[C@H](O)N -105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) -104: ==================== end doRoundtrip ========================= -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP2](Br)(Cl)I -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP3](Cl)(I)Br -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf - 96/229 Test #104: test_shuffle_5 ................... Passed 0.87 sec - 97/229 Test #106: test_smiles_2 .................... Passed 0.22 sec -test 108 - Start 108: test_spectrophore_1 - -108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" -108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -108: Environment variables: -108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -108: Test timeout computed to be: 1500 -test 109 - Start 109: test_spectrophore_2 - -109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" -109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -109: Environment variables: -109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -109: Test timeout computed to be: 1500 -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: C[C@H](O)N -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -105: canSmiles: C[C@H](O)N -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -105: . -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: Cl[C@@](CCl)(I)Br -105: mol.NumAtoms = 6 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) -105: canSmiles: ClC[C@](I)(Br)Cl -105: mol.NumAtoms = 6 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) -105: . -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: Cl/C=C/F -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) -105: canSmiles: F/C=C/Cl -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) -105: . -105: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf - 98/229 Test #105: test_smiles_1 .................... Passed 0.36 sec -test 110 - Start 110: test_spectrophore_3 - -110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" -110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -110: Environment variables: -110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -110: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf - 99/229 Test #109: test_spectrophore_2 .............. Passed 0.09 sec -test 111 - Start 111: test_spectrophore_4 - -111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" -111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -111: Environment variables: -111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -111: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf -107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO -107: mol.NumAtoms = 19 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) -107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O -107: mol.NumAtoms = 19 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf -107: mol.NumAtoms = 23 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC -107: mol.NumAtoms = 23 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C -107: mol.NumAtoms = 18 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) -107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C -107: mol.NumAtoms = 18 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CN1CCC[C@H]1c2cccnc2 -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) -107: canSmiles: CN1CCC[C@H]1c1cccnc1 -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) -107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O -107: mol.NumAtoms = 21 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C -107: mol.NumAtoms = 21 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N -107: mol.NumAtoms = 17 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O -107: mol.NumAtoms = 17 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl -107: mol.NumAtoms = 31 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C -107: mol.NumAtoms = 31 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: . -107: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf -100/229 Test #107: test_smiles_3 .................... Passed 0.39 sec -101/229 Test #110: test_spectrophore_3 .............. Passed 0.20 sec -102/229 Test #111: test_spectrophore_4 .............. Passed 0.14 sec -test 112 - Start 112: test_spectrophore_5 - -112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" -112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -112: Environment variables: -112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -112: Test timeout computed to be: 1500 -test 113 - Start 113: test_squareplanar_1 - -113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" -113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -113: Environment variables: -113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -113: Test timeout computed to be: 1500 -test 114 - Start 114: test_squareplanar_2 - -114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" -114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -114: Environment variables: -114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -114: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf -114: end -103/229 Test #114: test_squareplanar_2 .............. Passed 0.04 sec -test 115 - Start 115: test_squareplanar_3 - -115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" -115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -115: Environment variables: -115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -115: Test timeout computed to be: 1500 -113: end -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf -104/229 Test #113: test_squareplanar_1 .............. Passed 0.11 sec -115: This error can be ignored -115: ============================== -115: *** Open Babel Error in SetConfig -115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. -115: end -105/229 Test #115: test_squareplanar_3 .............. Passed 0.04 sec -test 116 - Start 116: test_squareplanar_4 - -116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" -116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -116: Environment variables: -116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -116: Test timeout computed to be: 1500 -test 117 - Start 117: test_squareplanar_5 - -117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" -117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -117: Environment variables: -117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -117: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf -106/229 Test #112: test_spectrophore_5 .............. Passed 0.17 sec -test 118 - Start 118: test_stereo_1 - -118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" -118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -118: Environment variables: -118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -118: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf -117: end -116: end -107/229 Test #116: test_squareplanar_4 .............. Passed 0.07 sec -108/229 Test #117: test_squareplanar_5 .............. Passed 0.06 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf -test 119 - Start 119: test_stereo_2 - -119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" -119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -119: Environment variables: -119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -119: Test timeout computed to be: 1500 -test 120 - Start 120: test_stereo_3 - -120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" -120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -120: Environment variables: -120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -120: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf -109/229 Test #118: test_stereo_1 .................... Passed 0.08 sec -110/229 Test #119: test_stereo_2 .................... Passed 0.03 sec -test 121 - Start 121: test_stereo_4 - -121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" -121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -121: Environment variables: -121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -121: Test timeout computed to be: 1500 -test 122 - Start 122: test_stereo_5 - -122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" -122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -122: Environment variables: -122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -122: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbk_568.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbn_l09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbs_li2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbt_wbt.sdf -111/229 Test #120: test_stereo_3 .................... Passed 0.06 sec -test 123 - Start 123: test_stereo_6 - -123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" -123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -123: Environment variables: -123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -123: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wci_wwf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wda_bag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wkg_poi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm0_plb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm1_ptb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wn6_bst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf -112/229 Test #121: test_stereo_4 .................... Passed 0.08 sec -113/229 Test #122: test_stereo_5 .................... Passed 0.04 sec -test 124 - Start 124: test_stereoperception_1 - -124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" -124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -124: Environment variables: -124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -124: Test timeout computed to be: 1500 -test 125 - Start 125: test_stereoperception_2 - -125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" -125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -125: Environment variables: -125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -125: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxz_frl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzd_yok.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzf_yol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzg_yom.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzy_f29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1i_46m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf -123: structure perception1 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf -125: F/C=C/F -125: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf -123: structure perception2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf -123: structure perception3 -124: N[C@H](F)O -124: -114/229 Test #124: test_stereoperception_1 .......... Passed 0.36 sec -115/229 Test #125: test_stereoperception_2 .......... Passed 0.35 sec -test 126 - Start 126: test_stereoperception_3 - -126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" -126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -126: Environment variables: -126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -126: Test timeout computed to be: 1500 -test 127 - Start 127: test_stereoperception_4 - -127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" -127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -127: Environment variables: -127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -127: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf -123: structure perception4 -123: structure perception5 -123: structure perception6 -123: structure perception7 -123: structure perception8 -123: structure perception9 -123: structure perception10 -123: structure perception11 -123: structure perception12 -123: structure perception13 -123: structure perception14 -123: structure perception15 -123: structure perception16 -123: structure perception17 -123: structure perception18 -123: structure perception19 -123: structure perception20 -116/229 Test #66: test_lssr_4 ...................... Passed 7.40 sec -test 128 - Start 128: test_tautomer_1 - -128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" -128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -128: Environment variables: -128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -128: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf -123: Razinger paper, fig. 1: structure a -123: Razinger paper, fig. 1: structure b -123: Razinger paper, fig. 1: structure c -123: Razinger paper, fig. 1: structure d -123: Razinger paper, fig. 1: structure e -123: Razinger paper, fig. 1: structure f -123: Razinger paper, fig. 1: structure g -123: Razinger paper, fig. 1: structure h -123: Razinger paper, fig. 1: structure i -123: Razinger paper, fig. 1: structure j -123: Razinger paper, fig. 1: structure k -123: Razinger paper, fig. 1: structure l -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf -123: Razinger paper, fig. 1: structure m -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf -126: F[C@@](I)(Br)Cl -126: -117/229 Test #127: test_stereoperception_4 .......... Passed 0.38 sec -126: F[C@H](Br)Cl -126: -126: FC(Br)Cl -126: -126: FC(Br)Cl -126: -test 129 - Start 129: test_tautomer_2 - -129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2" -129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -129: Environment variables: -129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -129: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf -118/229 Test #126: test_stereoperception_3 .......... Passed 0.43 sec -test 130 - Start 130: test_tautomer_3 - -130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3" -130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -130: Environment variables: -130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -130: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf -119/229 Test #128: test_tautomer_1 .................. Passed 0.48 sec -test 131 - Start 131: test_tautomer_4 - -131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" -131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -131: Environment variables: -131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -131: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf -120/229 Test #129: test_tautomer_2 .................. Passed 0.41 sec -test 132 - Start 132: test_tautomer_5 - -132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" -132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -132: Environment variables: -132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -132: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf -121/229 Test #131: test_tautomer_4 .................. Passed 0.32 sec -test 133 - Start 133: test_tautomer_6 - -133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" -133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -133: Environment variables: -133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -133: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf -123: Razinger paper, fig. 1: structure n -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf -123: Razinger paper, fig. 1: structure o -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf -123: Razinger paper, fig. 1: structure p -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf -122/229 Test #123: test_stereo_6 .................... Passed 1.49 sec -test 134 - Start 134: test_tautomer_7 - -134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" -134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -134: Environment variables: -134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -134: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf -123/229 Test #130: test_tautomer_3 .................. Passed 0.80 sec -test 135 - Start 135: test_tautomer_8 - -135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" -135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -135: Environment variables: -135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -135: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf -124/229 Test #132: test_tautomer_5 .................. Passed 0.49 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf -test 136 - Start 136: test_tautomer_9 - -136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" -136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -136: Environment variables: -136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -136: Test timeout computed to be: 1500 -125/229 Test #133: test_tautomer_6 .................. Passed 0.50 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf -test 137 - Start 137: test_tautomer_10 - -137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" -137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -137: Environment variables: -137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -137: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf -126/229 Test #134: test_tautomer_7 .................. Passed 0.33 sec -test 138 - Start 138: test_tautomer_11 - -138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" -138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -138: Environment variables: -138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -138: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf -127/229 Test #135: test_tautomer_8 .................. Passed 0.38 sec -128/229 Test #136: test_tautomer_9 .................. Passed 0.30 sec -test 139 - Start 139: test_tautomer_12 - -139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" -139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -139: Environment variables: -139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -139: Test timeout computed to be: 1500 -test 140 - Start 140: test_tautomer_13 - -140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" -140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -140: Environment variables: -140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -140: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3p_16c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3q_18c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e49_mh6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4v_2cg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4w_c5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4x_c5b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4y_52a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e6f_oxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e82_im3.sdf -129/229 Test #137: test_tautomer_10 ................. Passed 0.43 sec -test 141 - Start 141: test_tautomer_14 - -141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" -141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -141: Environment variables: -141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -141: Test timeout computed to be: 1500 -130/229 Test #108: test_spectrophore_1 .............. Passed 2.76 sec -test 142 - Start 142: test_tautomer_15 - -142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" -142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -142: Environment variables: -142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -142: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e92_m0n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e94_364.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e98_b29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e99_b08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9a_b28.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9c_b75.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9d_b76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9n_76a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9o_a58.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9p_77a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9u_a25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9v_85a.sdf -131/229 Test #138: test_tautomer_11 ................. Passed 0.41 sec -test 143 - Start 143: test_tautomer_16 - -143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" -143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -143: Environment variables: -143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -143: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea2_f77.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea4_f79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ec9_24x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eep_aio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ef6_mdm.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fim_3dp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fix_870.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjm_073.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjp_s14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fky_n2t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl2_n4t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl6_n5t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flb_6nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flm_6ca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flr_7nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm0_m98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm5_m99.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmb_lp1.sdf -132/229 Test #139: test_tautomer_12 ................. Passed 0.48 sec -test 144 - Start 144: test_tautomer_17 - -144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" -144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -144: Environment variables: -144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -144: Test timeout computed to be: 1500 -133/229 Test #141: test_tautomer_14 ................. Passed 0.34 sec -test 145 - Start 145: test_tautomer_18 - -145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" -145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -145: Environment variables: -145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -145: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fme_3qc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmn_4hf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2foy_b30.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpc_scg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpt_ilb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpv_ilc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpy_ilf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpz_270.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fq6_p3f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqi_ilh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqo_hyi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqt_h1d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fr5_tyu.sdf -134/229 Test #140: test_tautomer_13 ................. Passed 0.50 sec -test 146 - Start 146: test_tautomer_19 - -146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" -146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -146: Environment variables: -146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -146: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fsz_oht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fu9_mp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fut_h1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv5_541.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv9_002.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvc_888.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvd_lia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fwy_h64.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxe_dr7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxl_2al.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxs_rda.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxu_bid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fyv_w72.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzc_eop.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzg_eob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzi_dh3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzk_eoz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g01_73q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0e_cgq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0g_sp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0h_sp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1a_5hg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1m_4hg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1n_1ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1o_2ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1q_n9h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1r_3ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1s_4ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1y_5ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g20_l1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g21_l1b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g22_6ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g24_7ig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g27_4lg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g28_tdk.sdf -135/229 Test #142: test_tautomer_15 ................. Passed 0.49 sec -test 147 - Start 147: test_tautomer_20 - -147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" -147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -147: Environment variables: -147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -147: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g2h_p16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5n_23m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5v_22m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g6p_hm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_hnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_sam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g71_fts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g78_rea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7m_an0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7y_mo9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8n_f83.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8r_n3e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8t_mi2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8x_dtt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g97_dgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g9x_nu5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ga2_a19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gbi_xih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc0_pan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc3_m6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc8_885.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gcq_doi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gd8_po1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gdo_12c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2get_cok.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfj_vi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfk_vii.sdf -136/229 Test #143: test_tautomer_16 ................. Passed 0.49 sec -test 148 - Start 148: test_tautomer_21 - -148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" -148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -148: Environment variables: -148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -148: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfx_pmn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg0_u11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg2_u12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg3_u13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg5_u19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg7_u14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg8_u15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg9_u16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggb_u17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggx_npj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gh6_cf3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gj4_2th.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glm_scb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glp_bde.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm1_2az.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm9_3th.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gms_p0p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmv_un8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmx_877.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gnh_h52.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2go4_tux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gpp_1ba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqn_blp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqx_5cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_cak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_exo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf -137/229 Test #144: test_tautomer_17 ................. Passed 0.40 sec -test 149 - Start 149: test_tautomer_22 - -149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22" -149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -149: Environment variables: -149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -149: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv6_730.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv7_672.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvd_128.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvv_di9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvz_ona.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gwc_bsc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyi_hya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyw_obi.sdf -138/229 Test #147: test_tautomer_20 ................. Passed 0.26 sec -test 150 - Start 150: test_tautomer_23 - -150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23" -150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -150: Environment variables: -150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -150: Test timeout computed to be: 1500 -139/229 Test #145: test_tautomer_18 ................. Passed 0.43 sec -140/229 Test #146: test_tautomer_19 ................. Passed 0.40 sec -test 151 - Start 151: test_tautomer_24 - -151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24" -151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -151: Environment variables: -151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -151: Test timeout computed to be: 1500 -test 152 - Start 152: test_tautomer_25 - -152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25" -152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -152: Environment variables: -152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -152: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz7_d3f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz8_f3f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h02_2un.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h03_3un.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h04_4un.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0j_urn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0t_tem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h26_6pl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h2i_zpg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3e_6pr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3w_hc5.sdf -141/229 Test #148: test_tautomer_21 ................. Passed 0.26 sec -test 153 - Start 153: test_tautomer_26 - -153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26" -153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -153: Environment variables: -153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -153: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h44_7ca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hck_que.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdq_c21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf -142/229 Test #150: test_tautomer_23 ................. Passed 0.22 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf -test 154 - Start 154: test_tautomer_27 - -154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27" -154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -154: Environment variables: -154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -154: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhn_gnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhw_23t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hiw_7mp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hj4_pnz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hjb_pzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hs3_fgr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2htu_bcz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hu6_37a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2huw_yvn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvc_lgd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvx_drx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwh_rna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwi_vrx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwq_dry.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx2_3hx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx4_4hx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxc_abn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxl_422.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxm_302.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxq_373.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxt_ehm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxu_lfc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxz_h7j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy0_306.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy8_1st.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hz0_gin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzi_jin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzn_kin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzy_dhj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0e_pds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0g_i0g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0v_6c3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1m_5cn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1r_vxr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2b_cc5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2c_dta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2d_a2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i30_sal.sdf -154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -143/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.20 sec -test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. - -test 155 - Start 155: test_tautomer_28 - -155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28" -155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -155: Environment variables: -155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -155: Test timeout computed to be: 1500 -149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3i_618.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3z_lir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i40_blz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i47_kgy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4d_qfi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4g_ua1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4j_drj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4m_psd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4n_5ca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4q_ua4.sdf -144/229 Test #151: test_tautomer_24 ................. Passed 0.47 sec -test 156 - Start 156: test_tetrahedral_1 - -156: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1" -156: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -156: Environment variables: -156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -156: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4u_djr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5c_ip5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5f_5ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5j_k05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5x_ua5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g1r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g2r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6a_5i5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6b_89i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6k_ea2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i7d_dur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i80_g1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i9g_bpi.sdf -145/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.52 sec -test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. - -test 157 - Start 157: test_tetrahedral_2 - -157: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2" -157: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -157: Environment variables: -157: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -157: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -157: Test timeout computed to be: 1500 -146/229 Test #152: test_tautomer_25 ................. Passed 0.48 sec -test 158 - Start 158: test_tetrahedral_3 - -158: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3" -158: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -158: Environment variables: -158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -158: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ica_2ic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ie0_zid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieg_fry.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieh_moy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iei_frx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iej_s48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igx_a1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igy_a2t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihq_lg7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp9.sdf -157: ============================== -157: *** Open Babel Error in SetConfig -157: OBTetrahedralStereo::SetConfig : center atom id is invalid. -157: ============================== -157: *** Open Babel Error in SetConfig -157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid. -157: ============================== -157: *** Open Babel Error in SetConfig -157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. -147/229 Test #156: test_tetrahedral_1 ............... Passed 0.10 sec -148/229 Test #157: test_tetrahedral_2 ............... Passed 0.08 sec -149/229 Test #158: test_tetrahedral_3 ............... Passed 0.06 sec -test 159 - Start 159: test_tetrahedral_4 - -159: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4" -159: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -159: Environment variables: -159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -159: Test timeout computed to be: 1500 -test 160 - Start 160: test_tetrahedral_5 - -160: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5" -160: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -160: Environment variables: -160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -160: Test timeout computed to be: 1500 -test 161 - Start 161: test_tetranonplanar_1 - -161: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetranonplanartest" "1" -161: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -161: Environment variables: -161: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -161: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -161: Test timeout computed to be: 1500 -160: ============================== -160: *** Open Babel Error in ToConfig -160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. -150/229 Test #153: test_tautomer_26 ................. Passed 0.53 sec -151/229 Test #159: test_tetrahedral_4 ............... Passed 0.04 sec -152/229 Test #160: test_tetrahedral_5 ............... Passed 0.03 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihv_gva.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iit_872.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iiv_565.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikg_bto.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikh_lit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iki_388.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikj_393.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iku_liy.sdf -test 162 - Start 162: test_tetraplanar_1 - -162: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetraplanartest" "1" -162: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -162: Environment variables: -162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -162: Test timeout computed to be: 1500 -test 163 - Start 163: test_uniqueid_1 - -163: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "1" -163: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -163: Environment variables: -163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -163: Test timeout computed to be: 1500 -test 164 - Start 164: test_uniqueid_2 - -164: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "2" -164: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -164: Environment variables: -164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -164: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2il2_lix.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilp_gb5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilt_nn1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ima_gb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2imb_ahl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2in6_839.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inx_ffp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inz_ohp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2io6_330.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iok_iok.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipf_ffa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipo_1ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iqd_lpa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irv_pgv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irw_nn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2is7_2cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isf_pac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iso_gff.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isp_ggh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itm_xul.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ito_ire.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itq_itq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iu3_203.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iux_nxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iuz_d1h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivd_acj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ive_twn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivi_acw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivj_bcv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivs_ack.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivu_zd6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iw6_qq2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwe_2ih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iws_np4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwu_np5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwx_m1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izk_gll.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izr_brk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izs_brq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izu_p01.sdf -153/229 Test #161: test_tetranonplanar_1 ............ Passed 0.11 sec -154/229 Test #162: test_tetraplanar_1 ............... Passed 0.08 sec -155/229 Test #163: test_uniqueid_1 .................. Passed 0.06 sec -156/229 Test #164: test_uniqueid_2 .................. Passed 0.05 sec -test 165 - Start 165: test_maereader_1 - -165: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "1" -165: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -165: Environment variables: -165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -165: Test timeout computed to be: 1500 -test 166 - Start 166: test_maereader_2 - -166: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "2" -166: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -166: Environment variables: -166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -166: Test timeout computed to be: 1500 -test 167 - Start 167: test_aromatest_1 - -167: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aromatest" "1" -167: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -167: Environment variables: -167: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -167: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -167: Test timeout computed to be: 1500 -test 168 - Start 168: test_atom_1 - -168: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "1" -168: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -168: Environment variables: -168: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -168: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j08_irf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j14_gni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2i_ly4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2p_sc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2u_gsq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j34_gs6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j38_gs5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3k_hne.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3q_tfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j47_gdv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4a_oef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4g_nb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4i_gsj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4z_626.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j51_dki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_pca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_rgp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j62_gsz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j6m_aee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j75_noy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7c_ide.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7d_gi1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7e_gi2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7f_gi3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7g_gi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7h_azf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7t_274.sdf -167: -167: # Testing aromaticity perception... -168: # Unit tests for OBAtom -157/229 Test #155: test_tautomer_28 ................. Passed 0.38 sec -158/229 Test #168: test_atom_1 ...................... Passed 0.04 sec -test 169 - Start 169: test_atom_2 - -169: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "2" -169: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -169: Environment variables: -169: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -169: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -169: Test timeout computed to be: 1500 -test 170 - Start 170: test_atom_3 - -170: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "3" -170: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -170: Environment variables: -170: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -170: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -170: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7y_e3o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j94_g15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j95_gsx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9f_thv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9y_foo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jai_cir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaj_d20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jam_j60.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jau_po4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jav_5z5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb4_a14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jbt_4hp.sdf -169: # Unit tests for OBAtom -169: 0 -169: 4294967295 -169: ok 3 -170: # Unit tests for OBAtom -170: 0 -170: 255 -170: 200 -170: 44 -170: ok 4 -159/229 Test #169: test_atom_2 ...................... Passed 0.07 sec -160/229 Test #170: test_atom_3 ...................... Passed 0.04 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc0_699.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc1_698.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc6_qpp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcs_ttp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jdr_l20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jed_lg8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jev_nhq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jew_720.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jey_hlo.sdf -test 171 - Start 171: test_atom_4 - -171: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "4" -171: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -171: Environment variables: -171: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -171: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -171: Test timeout computed to be: 1500 -test 172 - Start 172: test_bond_1 - -172: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "bond" "1" -172: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -172: Environment variables: -172: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -172: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -172: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jf4_vdm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jff_lk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfh_lk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfz_003.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg0_ttz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg3_ba2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jgi_ae3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jhg_ibo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji6_oxk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji7_oxt.sdf -171: # Unit tests for OBAtom -171: ok 5 -171: ok 6 -161/229 Test #171: test_atom_4 ...................... Passed 0.09 sec -test 173 - Start 173: test_cansmi_1 - -173: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cansmi" "1" -173: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -173: Environment variables: -173: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -173: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -173: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji8_fyn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji9_tpw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jid_gvb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jiw_beu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jj3_jj3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjg_l18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjk_r15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjo_ey5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjp_kln.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jk7_bi6.sdf -173: -172: # Unit tests for OBBond -172: ok 3 -162/229 Test #172: test_bond_1 ...................... Passed 0.13 sec -test 174 - Start 174: test_charge_mmff94_1 - -174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1" -174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -174: Environment variables: -174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -174: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkh_bi7.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkl_brx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkm_bii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jko_bij.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkq_vg8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jld_ag1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jle_i15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ki5_ac2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2lig_phn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mas_pir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mbr_epu.sdf -174: # Testing MMFF94 Charge Model... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm2_neu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm3_mpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmt_mim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmv_nml.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmx_m25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn1_m28.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn7_m29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nni_mtk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnj_225.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnl_erd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no3_859.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no6_etv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no7_ldc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no9_ltt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2noa_3tc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np6_nea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np8_cc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npa_mmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npf_mou.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq6_hm4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq7_hm5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nr9_pqe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nru_t12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nsd_4pi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nt7_902.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nta_521.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ntj_p1h.sdf -167: ok 1 -167: ok 2 -167: ok 3 -167: ok 4 -167: ok 5 -167: ok 6 -167: ok 7 -167: ok 8 -167: ok 9 -167: ok 10 -167: ok 11 -167: ok 12 -167: ok 13 -167: ok 14 -167: ok 15 -167: ok 16 -167: ok 17 -167: ok 18 -167: ok 19 -167: ok 20 -167: ok 21 -167: ok 22 -167: ok 23 -167: ok 24 -167: ok 25 -167: ok 26 -167: ok 27 -167: ok 28 -167: ok 29 -167: ok 30 -167: ok 31 -167: ok 32 -167: ok 33 -167: ok 34 -167: ok 35 -167: ok 36 -167: ok 37 -167: ok 38 -167: ok 39 -167: ok 40 -167: ok 41 -167: ok 42 -167: ok 43 -167: ok 44 -167: ok 45 -167: ok 46 -167: ok 47 -167: ok 48 -167: ok 49 -167: ok 50 -167: ok 51 -167: ok 52 -167: ok 53 -167: ok 54 -167: ok 55 -167: ok 56 -167: ok 57 -167: ok 58 -167: ok 59 -167: ok 60 -167: ok 61 -167: ok 62 -167: ok 63 -167: ok 64 -167: ok 65 -167: ok 66 -167: ok 67 -167: ok 68 -167: ok 69 -167: ok 70 -167: ok 71 -167: ok 72 -167: ok 73 -167: ok 74 -167: ok 75 -167: ok 76 -167: ok 77 -167: ok 78 -167: ok 79 -167: ok 80 -167: ok 81 -167: ok 82 -167: ok 83 -167: ok 84 -167: ok 85 -167: ok 86 -167: ok 87 -167: ok 88 -167: ok 89 -167: ok 90 -167: ok 91 -167: ok 92 -167: ok 93 -167: ok 94 -167: ok 95 -167: ok 96 -167: ok 97 -167: ok 98 -167: ok 99 -167: ok 100 -167: ok 101 -167: ok 102 -167: ok 103 -167: ok 104 -167: ok 105 -167: ok 106 -167: ok 107 -167: ok 108 -167: ok 109 -167: ok 110 -167: ok 111 -167: ok 112 -167: ok 113 -167: ok 114 -167: ok 115 -167: ok 116 -167: ok 117 -167: ok 118 -167: ok 119 -167: ok 120 -167: ok 121 -167: ok 122 -167: ok 123 -167: ok 124 -167: ok 125 -167: ok 126 -167: ok 127 -167: ok 128 -167: ok 129 -167: ok 130 -167: ok 131 -167: ok 132 -167: ok 133 -167: ok 134 -167: ok 135 -167: ok 136 -167: ok 137 -167: ok 138 -167: ok 139 -167: ok 140 -167: ok 141 -167: ok 142 -167: ok 143 -167: ok 144 -167: ok 145 -167: ok 146 -167: ok 147 -167: ok 148 -167: ok 149 -167: ok 150 -167: ok 151 -167: ok 152 -167: ok 153 -167: ok 154 -167: ok 155 -167: ok 156 -167: ok 157 -167: ok 158 -167: ok 159 -167: ok 160 -167: ok 161 -167: ok 162 -167: ok 163 -167: ok 164 -167: ok 165 -167: ok 166 -167: ok 167 -167: ok 168 -167: ok 169 -167: ok 170 -167: ok 171 -167: ok 172 -167: ok 173 -167: ok 174 -167: ok 175 -167: ok 176 -167: ok 177 -167: ok 178 -167: ok 179 -167: ok 180 -167: ok 181 -167: ok 182 -167: ok 183 -167: ok 184 -167: ok 185 -167: ok 186 -167: ok 187 -167: ok 188 -167: ok 189 -167: ok 190 -167: ok 191 -167: ok 192 -167: ok 193 -167: ok 194 -167: ok 195 -167: ok 196 -167: ok 197 -167: ok 198 -167: ok 199 -167: ok 200 -167: ok 201 -167: ok 202 -167: ok 203 -167: ok 204 -167: ok 205 -167: ok 206 -167: ok 207 -167: ok 208 -167: ok 209 -167: ok 210 -167: ok 211 -167: ok 212 -167: ok 213 -167: ok 214 -167: ok 215 -167: ok 216 -167: ok 217 -167: ok 218 -167: ok 219 -167: ok 220 -167: ok 221 -167: ok 222 -167: ok 223 -167: ok 224 -167: ok 225 -167: ok 226 -167: ok 227 -167: ok 228 -167: ok 229 -167: ok 230 -167: ok 231 -167: ok 232 -167: ok 233 -167: ok 234 -167: ok 235 -167: ok 236 -167: ok 237 -167: ok 238 -167: ok 239 -167: ok 240 -167: ok 241 -167: ok 242 -167: ok 243 -167: ok 244 -167: ok 245 -167: ok 246 -167: ok 247 -167: ok 248 -167: ok 249 -167: ok 250 -167: ok 251 -167: ok 252 -167: ok 253 -167: ok 254 -167: ok 255 -167: ok 256 -167: ok 257 -167: ok 258 -167: ok 259 -167: ok 260 -167: ok 261 -167: ok 262 -167: ok 263 -167: ok 264 -167: ok 265 -167: ok 266 -167: ok 267 -167: ok 268 -167: ok 269 -167: ok 270 -167: ok 271 -167: ok 272 -167: ok 273 -167: ok 274 -167: ok 275 -167: ok 276 -167: ok 277 -167: ok 278 -167: ok 279 -167: ok 280 -167: ok 281 -167: ok 282 -167: ok 283 -167: ok 284 -167: ok 285 -167: ok 286 -167: ok 287 -167: ok 288 -167: ok 289 -167: ok 290 -167: ok 291 -167: ok 292 -167: ok 293 -167: ok 294 -167: ok 295 -167: ok 296 -167: ok 297 -167: ok 298 -167: ok 299 -167: ok 300 -167: ok 301 -167: ok 302 -167: ok 303 -167: ok 304 -167: ok 305 -167: ok 306 -167: ok 307 -167: ok 308 -167: ok 309 -167: ok 310 -167: ok 311 -167: ok 312 -167: ok 313 -167: ok 314 -167: ok 315 -167: ok 316 -167: ok 317 -167: ok 318 -167: ok 319 -167: ok 320 -167: ok 321 -167: ok 322 -167: ok 323 -167: ok 324 -167: ok 325 -167: ok 326 -167: ok 327 -167: ok 328 -167: ok 329 -167: ok 330 -167: ok 331 -167: ok 332 -167: ok 333 -167: ok 334 -167: ok 335 -167: ok 336 -167: ok 337 -167: ok 338 -167: ok 339 -167: ok 340 -167: ok 341 -167: ok 342 -167: ok 343 -167: ok 344 -167: ok 345 -167: ok 346 -167: ok 347 -167: ok 348 -167: ok 349 -167: ok 350 -167: ok 351 -167: ok 352 -167: ok 353 -167: ok 354 -167: ok 355 -167: ok 356 -167: ok 357 -167: ok 358 -167: ok 359 -167: ok 360 -167: ok 361 -167: ok 362 -167: ok 363 -167: ok 364 -167: ok 365 -167: ok 366 -167: ok 367 -167: ok 368 -167: ok 369 -167: ok 370 -167: ok 371 -167: ok 372 -167: ok 373 -167: ok 374 -167: ok 375 -167: ok 376 -167: ok 377 -167: ok 378 -167: ok 379 -167: ok 380 -167: ok 381 -167: ok 382 -167: ok 383 -167: ok 384 -167: ok 385 -167: ok 386 -167: ok 387 -167: ok 388 -167: ok 389 -167: ok 390 -167: ok 391 -167: ok 392 -167: ok 393 -167: ok 394 -167: ok 395 -167: ok 396 -167: ok 397 -167: ok 398 -167: ok 399 -167: ok 400 -167: ok 401 -167: ok 402 -167: ok 403 -167: ok 404 -167: ok 405 -167: ok 406 -167: ok 407 -167: ok 408 -167: ok 409 -167: ok 410 -167: ok 411 -167: ok 412 -167: ok 413 -167: ok 414 -167: ok 415 -167: ok 416 -167: ok 417 -167: ok 418 -167: ok 419 -167: ok 420 -167: ok 421 -167: ok 422 -167: ok 423 -167: ok 424 -167: ok 425 -167: ok 426 -167: ok 427 -167: ok 428 -167: ok 429 -167: ok 430 -167: ok 431 -167: ok 432 -167: ok 433 -167: ok 434 -167: ok 435 -167: ok 436 -167: ok 437 -167: ok 438 -167: ok 439 -167: ok 440 -167: ok 441 -167: ok 442 -167: ok 443 -167: ok 444 -167: ok 445 -167: ok 446 -167: ok 447 -167: ok 448 -167: ok 449 -167: ok 450 -167: ok 451 -167: ok 452 -167: ok 453 -167: ok 454 -167: ok 455 -167: ok 456 -167: ok 457 -167: ok 458 -167: ok 459 -167: ok 460 -167: ok 461 -167: ok 462 -167: ok 463 -167: ok 464 -167: ok 465 -167: ok 466 -167: ok 467 -167: ok 468 -167: ok 469 -167: ok 470 -167: ok 471 -167: ok 472 -167: ok 473 -167: ok 474 -167: ok 475 -167: ok 476 -167: ok 477 -167: ok 478 -167: ok 479 -167: ok 480 -167: ok 481 -167: ok 482 -167: ok 483 -167: ok 484 -167: ok 485 -167: ok 486 -167: ok 487 -167: ok 488 -167: ok 489 -167: ok 490 -167: ok 491 -167: ok 492 -167: ok 493 -167: ok 494 -167: ok 495 -167: ok 496 -167: ok 497 -167: ok 498 -167: ok 499 -167: ok 500 -167: ok 501 -167: ok 502 -167: ok 503 -167: ok 504 -167: ok 505 -167: ok 506 -167: ok 507 -167: ok 508 -167: ok 509 -167: ok 510 -167: ok 511 -167: ok 512 -167: ok 513 -167: ok 514 -167: ok 515 -167: ok 516 -167: ok 517 -167: ok 518 -167: ok 519 -167: ok 520 -167: ok 521 -167: ok 522 -167: ok 523 -167: ok 524 -167: ok 525 -167: ok 526 -167: ok 527 -167: ok 528 -167: ok 529 -167: ok 530 -167: ok 531 -167: ok 532 -167: ok 533 -167: ok 534 -167: ok 535 -167: ok 536 -167: ok 537 -167: ok 538 -167: ok 539 -167: ok 540 -167: ok 541 -167: ok 542 -167: ok 543 -167: ok 544 -167: ok 545 -167: ok 546 -167: ok 547 -167: ok 548 -167: ok 549 -167: ok 550 -167: ok 551 -167: ok 552 -167: ok 553 -167: ok 554 -167: ok 555 -167: ok 556 -167: ok 557 -167: ok 558 -167: ok 559 -167: ok 560 -167: ok 561 -167: ok 562 -167: ok 563 -167: ok 564 -167: ok 565 -167: ok 566 -167: ok 567 -167: ok 568 -167: ok 569 -167: ok 570 -167: ok 571 -167: ok 572 -167: ok 573 -167: ok 574 -167: ok 575 -167: ok 576 -167: ok 577 -167: ok 578 -167: ok 579 -167: ok 580 -167: ok 581 -167: ok 582 -167: ok 583 -167: ok 584 -167: ok 585 -167: ok 586 -167: ok 587 -167: ok 588 -167: ok 589 -167: ok 590 -167: ok 591 -167: ok 592 -167: ok 593 -167: ok 594 -167: ok 595 -167: ok 596 -167: ok 597 -167: ok 598 -167: ok 599 -167: ok 600 -167: ok 601 -167: ok 602 -167: ok 603 -167: ok 604 -167: ok 605 -167: ok 606 -167: ok 607 -167: ok 608 -167: ok 609 -167: ok 610 -167: ok 611 -167: ok 612 -167: ok 613 -167: ok 614 -167: ok 615 -167: ok 616 -167: ok 617 -167: ok 618 -167: ok 619 -167: ok 620 -167: ok 621 -167: ok 622 -167: ok 623 -167: ok 624 -167: ok 625 -167: ok 626 -167: ok 627 -167: ok 628 -167: ok 629 -167: ok 630 -167: ok 631 -167: ok 632 -167: ok 633 -167: ok 634 -167: ok 635 -167: ok 636 -167: ok 637 -167: ok 638 -167: ok 639 -167: ok 640 -167: ok 641 -167: ok 642 -167: ok 643 -167: ok 644 -167: ok 645 -167: ok 646 -167: ok 647 -167: ok 648 -167: ok 649 -167: ok 650 -167: ok 651 -167: ok 652 -167: ok 653 -167: ok 654 -167: ok 655 -167: ok 656 -167: ok 657 -167: ok 658 -167: ok 659 -167: ok 660 -167: ok 661 -167: ok 662 -167: ok 663 -167: ok 664 -167: ok 665 -167: ok 666 -167: ok 667 -167: ok 668 -167: ok 669 -167: ok 670 -167: ok 671 -167: ok 672 -167: ok 673 -167: ok 674 -167: ok 675 -167: ok 676 -167: ok 677 -167: ok 678 -167: ok 679 -167: ok 680 -167: ok 681 -167: ok 682 -167: ok 683 -167: ok 684 -167: ok 685 -167: ok 686 -167: ok 687 -167: ok 688 -167: ok 689 -167: ok 690 -167: ok 691 -167: ok 692 -167: ok 693 -167: ok 694 -167: ok 695 -167: ok 696 -167: ok 697 -167: ok 698 -167: ok 699 -167: ok 700 -167: ok 701 -167: ok 702 -167: ok 703 -167: ok 704 -167: ok 705 -167: ok 706 -167: ok 707 -167: ok 708 -167: ok 709 -167: ok 710 -163/229 Test #165: test_maereader_1 ................. Passed 0.42 sec -test 175 - Start 175: test_charge_gasteiger_1 - -175: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_gasteiger" "1" -175: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -175: Environment variables: -175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -175: Test timeout computed to be: 1500 -175: # Testing GASTEIGER Charge Model... -164/229 Test #166: test_maereader_2 ................. Passed 0.42 sec -test 176 - Start 176: test_datatest_1 - -176: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "datatest" "1" -176: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -176: Environment variables: -176: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -176: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -176: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nuv_2tn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nv7_555.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvc_ita.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvd_itb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nw4_8nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nww_tb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nx3_1nt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nz5_226.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0e_s3p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0u_c0m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0z_eps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2c_g6q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2u_738.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3q_cxr.sdf -176: # Unit tests for data tables -176: 1..2 -176: ok 1 -176: ok 2 -165/229 Test #167: test_aromatest_1 ................. Passed 0.44 sec -166/229 Test #176: test_datatest_1 .................. Passed 0.02 sec -test 177 - Start 177: test_ffgaff_1 - -177: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffgaff" "1" -177: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -177: Environment variables: -177: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -177: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -177: Test timeout computed to be: 1500 -test 178 - Start 178: test_ffghemical_1 - -178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" -178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -178: Environment variables: -178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -178: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3t_cgr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3u_ngd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3z_ai7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4j_vd4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4r_vd5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o51_fru.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5d_vr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5k_hbm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o65_myf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7n_2o7.sdf -178: # Testing Ghemical Force Field... -173: # Testing Canonical SMILES Generation ... -173: ok 1 # number of heavy atoms match -173: ok 2 # number of heavy atoms match -173: ok 3 # number of heavy atoms match -173: ok 4 # number of heavy atoms match -173: ok 5 # number of heavy atoms match -173: ok 6 # number of heavy atoms match -173: ok 7 # number of heavy atoms match -173: ok 8 # number of heavy atoms match -173: ok 9 # number of heavy atoms match -173: ok 10 # number of heavy atoms match -173: ok 11 # number of heavy atoms match -173: ok 12 # number of heavy atoms match -173: ok 13 # number of heavy atoms match -173: ok 14 # number of heavy atoms match -173: ok 15 # number of heavy atoms match -173: ok 16 # number of heavy atoms match -173: ok 17 # number of heavy atoms match -173: ok 18 # number of heavy atoms match -173: ok 19 # number of heavy atoms match -173: ok 20 # number of heavy atoms match -173: ok 21 # number of heavy atoms match -173: ok 22 # number of heavy atoms match -173: ok 23 # number of heavy atoms match -173: ok 24 # number of heavy atoms match -173: ok 25 # number of heavy atoms match -173: ok 26 # number of heavy atoms match -173: ok 27 # number of heavy atoms match -173: ok 28 # number of heavy atoms match -173: ok 29 # number of heavy atoms match -173: ok 30 # number of heavy atoms match -173: ok 31 # number of heavy atoms match -173: ok 32 # number of heavy atoms match -173: ok 33 # number of heavy atoms match -173: ok 34 # number of heavy atoms match -173: ok 35 # number of heavy atoms match -173: ok 36 # number of heavy atoms match -173: ok 37 # number of heavy atoms match -173: ok 38 # number of heavy atoms match -173: ok 39 # number of heavy atoms match -173: ok 40 # number of heavy atoms match -173: ok 41 # number of heavy atoms match -173: ok 42 # number of heavy atoms match -173: ok 43 # number of heavy atoms match -173: ok 44 # number of heavy atoms match -173: ok 45 # number of heavy atoms match -173: ok 46 # number of heavy atoms match -173: ok 47 # number of heavy atoms match -173: ok 48 # number of heavy atoms match -173: ok 49 # number of heavy atoms match -173: ok 50 # number of heavy atoms match -173: ok 51 # number of heavy atoms match -173: ok 52 # number of heavy atoms match -173: ok 53 # number of heavy atoms match -173: ok 54 # number of heavy atoms match -173: ok 55 # number of heavy atoms match -173: ok 56 # number of heavy atoms match -173: ok 57 # number of heavy atoms match -173: ok 58 # number of heavy atoms match -173: ok 59 # number of heavy atoms match -173: ok 60 # number of heavy atoms match -173: ok 61 # number of heavy atoms match -173: ok 62 # number of heavy atoms match -173: ok 63 # number of heavy atoms match -173: ok 64 # number of heavy atoms match -173: ok 65 # number of heavy atoms match -173: ok 66 # number of heavy atoms match -173: ok 67 # number of heavy atoms match -173: ok 68 # number of heavy atoms match -173: ok 69 # number of heavy atoms match -173: ok 70 # number of heavy atoms match -173: ok 71 # number of heavy atoms match -173: ok 72 # number of heavy atoms match -173: ok 73 # number of heavy atoms match -173: ok 74 # number of heavy atoms match -173: ok 75 # number of heavy atoms match -173: ok 76 # number of heavy atoms match -173: ok 77 # number of heavy atoms match -173: ok 78 # number of heavy atoms match -173: ok 79 # number of heavy atoms match -173: ok 80 # number of heavy atoms match -173: ok 81 # number of heavy atoms match -173: ok 82 # number of heavy atoms match -173: ok 83 # number of heavy atoms match -173: ok 84 # number of heavy atoms match -173: ok 85 # number of heavy atoms match -173: ok 86 # number of heavy atoms match -173: ok 87 # number of heavy atoms match -173: ok 88 # number of heavy atoms match -173: ok 89 # number of heavy atoms match -173: ok 90 # number of heavy atoms match -173: ok 91 # number of heavy atoms match -173: ok 92 # number of heavy atoms match -173: ok 93 # number of heavy atoms match -173: ok 94 # number of heavy atoms match -173: ok 95 # number of heavy atoms match -173: ok 96 # number of heavy atoms match -173: ok 97 # number of heavy atoms match -173: ok 98 # number of heavy atoms match -173: ok 99 # number of heavy atoms match -173: ok 100 # number of heavy atoms match -173: ok 101 # number of heavy atoms match -173: ok 102 # number of heavy atoms match -173: ok 103 # number of heavy atoms match -173: ok 104 # number of heavy atoms match -173: ok 105 # number of heavy atoms match -173: ok 106 # number of heavy atoms match -173: ok 107 # number of heavy atoms match -173: ok 108 # number of heavy atoms match -173: ok 109 # number of heavy atoms match -173: ok 110 # number of heavy atoms match -173: ok 111 # number of heavy atoms match -173: ok 112 # number of heavy atoms match -177: # Testing GAFF Force Field... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7o_dxt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o8h_227.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oae_ail.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oat_pfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oaz_i96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2obd_pcw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2obj_vrv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oc2_rx3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oci_tyc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oem_1ae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of2_547.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of4_979.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of8_bni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2off_off.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ofu_1n9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ofv_242.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2og8_1n8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ogy_c2f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ogz_u1n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oh0_2py.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oh4_gig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oi0_283.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oiq_sti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oj9_bmi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojf_4py.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojg_19a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojj_82a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ok1_33a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ole_kr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2olh_cbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2om9_aja.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2onb_7pa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2onc_sy1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ony_tmj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ooh_ox3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oow_ox4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ooz_ox5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2op9_wr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opa_fhc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opb_f21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oph_277.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opm_ni9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opn_suf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opp_hbq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opy_co9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oqv_ma9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2or4_qus.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orj_bm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oro_228.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orp_r86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orq_msr.sdf -173: ok 113 # number of heavy atoms match -173: ok 114 # number of heavy atoms match -173: ok 115 # number of heavy atoms match -173: ok 116 # number of heavy atoms match -173: ok 117 # number of heavy atoms match -173: ok 118 # number of heavy atoms match -173: ok 119 # number of heavy atoms match -173: ok 120 # number of heavy atoms match -173: ok 121 # number of heavy atoms match -173: ok 122 # number of heavy atoms match -173: ok 123 # number of heavy atoms match -173: ok 124 # number of heavy atoms match -173: ok 125 # number of heavy atoms match -173: ok 126 # number of heavy atoms match -173: ok 127 # number of heavy atoms match -173: ok 128 # number of heavy atoms match -173: ok 129 # number of heavy atoms match -173: ok 130 # number of heavy atoms match -173: ok 131 # number of heavy atoms match -173: ok 132 # number of heavy atoms match -173: ok 133 # number of heavy atoms match -173: ok 134 # number of heavy atoms match -173: ok 135 # number of heavy atoms match -173: ok 136 # number of heavy atoms match -173: ok 137 # number of heavy atoms match -173: ok 138 # number of heavy atoms match -173: ok 139 # number of heavy atoms match -173: ok 140 # number of heavy atoms match -173: ok 141 # number of heavy atoms match -173: ok 142 # number of heavy atoms match -173: ok 143 # number of heavy atoms match -173: ok 144 # number of heavy atoms match -173: ok 145 # number of heavy atoms match -173: ok 146 # number of heavy atoms match -173: ok 147 # number of heavy atoms match -173: ok 148 # number of heavy atoms match -173: ok 149 # number of heavy atoms match -173: ok 150 # number of heavy atoms match -173: ok 151 # number of heavy atoms match -173: ok 152 # number of heavy atoms match -173: ok 153 # number of heavy atoms match -173: ok 154 # number of heavy atoms match -173: ok 155 # number of heavy atoms match -173: ok 156 # number of heavy atoms match -173: ok 157 # number of heavy atoms match -173: ok 158 # number of heavy atoms match -173: ok 159 # number of heavy atoms match -173: ok 160 # number of heavy atoms match -173: ok 161 # number of heavy atoms match -173: ok 162 # number of heavy atoms match -173: ok 163 # number of heavy atoms match -173: ok 164 # number of heavy atoms match -173: ok 165 # number of heavy atoms match -173: ok 166 # number of heavy atoms match -173: ok 167 # number of heavy atoms match -173: ok 168 # number of heavy atoms match -173: ok 169 # number of heavy atoms match -173: ok 170 # number of heavy atoms match -173: ok 171 # number of heavy atoms match -173: ok 172 # number of heavy atoms match -173: ok 173 # number of heavy atoms match -173: ok 174 # number of heavy atoms match -173: ok 175 # number of heavy atoms match -173: ok 176 # number of heavy atoms match -173: ok 177 # number of heavy atoms match -173: ok 178 # number of heavy atoms match -173: ok 179 # number of heavy atoms match -173: ok 180 # number of heavy atoms match -173: ok 181 # number of heavy atoms match -173: ok 182 # number of heavy atoms match -173: ok 183 # number of heavy atoms match -173: ok 184 # number of heavy atoms match -173: ok 185 # number of heavy atoms match -173: ok 186 # number of heavy atoms match -173: ok 187 # number of heavy atoms match -173: ok 188 # number of heavy atoms match -173: ok 189 # number of heavy atoms match -173: ok 190 # number of heavy atoms match -173: ok 191 # number of heavy atoms match -173: ok 192 # number of heavy atoms match -173: ok 193 # number of heavy atoms match -173: ok 194 # number of heavy atoms match -173: ok 195 # number of heavy atoms match -173: ok 196 # number of heavy atoms match -173: ok 197 # number of heavy atoms match -173: ok 198 # number of heavy atoms match -173: ok 199 # number of heavy atoms match -173: ok 200 # number of heavy atoms match -173: ok 201 # number of heavy atoms match -173: ok 202 # number of heavy atoms match -173: ok 203 # number of heavy atoms match -173: ok 204 # number of heavy atoms match -173: ok 205 # number of heavy atoms match -173: ok 206 # number of heavy atoms match -173: ok 207 # number of heavy atoms match -173: ok 208 # number of heavy atoms match -173: ok 209 # number of heavy atoms match -173: ok 210 # number of heavy atoms match -173: ok 211 # number of heavy atoms match -173: ok 212 # number of heavy atoms match -173: ok 213 # number of heavy atoms match -173: ok 214 # number of heavy atoms match -173: ok 215 # number of heavy atoms match -173: ok 216 # number of heavy atoms match -173: ok 217 # number of heavy atoms match -173: ok 218 # number of heavy atoms match -173: ok 219 # number of heavy atoms match -173: ok 220 # number of heavy atoms match -173: ok 221 # number of heavy atoms match -173: ok 222 # number of heavy atoms match -173: ok 223 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orr_333.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ors_391.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ort_342.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2osc_muh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ot1_n3p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ouz_c3d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ov4_aqp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ovv_pfh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ovy_pfj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow3_bim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow6_nk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow7_nk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow9_sp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxd_k32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxx_k22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxy_k17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oye_im8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyf_iac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyq_n5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyu_ims.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oz0_pyr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oz7_ca4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ozr_gg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p15_ezt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p16_gg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1n_cfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1s_gfg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1t_3tn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1u_4tn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1v_5tn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2h_994.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2i_608.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p33_j07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p37_m13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3l_g3a.sdf -178: ok 1 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) -178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) -178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) -178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) -178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) -178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) -178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) -178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) -178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) -178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) -178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) -178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) -178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) -178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) -178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) -178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) -178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) -178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) -178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) -178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) -178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) -178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) -178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) -178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) -178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) -178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) -178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) -178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) -178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) -178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) -178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3o_gta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3q_gp3.sdf -178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) -178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) -178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) -178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) -178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) -178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) -178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) -178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) -178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) -178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) -178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) -178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) -178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) -178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) -178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) -178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) -178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) -178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) -178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) -178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) -178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) -178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) -178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) -178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) -178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) -178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) -178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) -178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) -178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) -178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) -178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) -178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) -178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3t_993.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3u_663.sdf -173: ok 224 # number of heavy atoms match -173: ok 225 # number of heavy atoms match -173: ok 226 # number of heavy atoms match -173: ok 227 # number of heavy atoms match -173: ok 228 # number of heavy atoms match -173: ok 229 # number of heavy atoms match -173: ok 230 # number of heavy atoms match -173: ok 231 # number of heavy atoms match -173: ok 232 # number of heavy atoms match -173: ok 233 # number of heavy atoms match -173: ok 234 # number of heavy atoms match -173: ok 235 # number of heavy atoms match -173: ok 236 # number of heavy atoms match -173: ok 237 # number of heavy atoms match -173: ok 238 # number of heavy atoms match -173: ok 239 # number of heavy atoms match -173: ok 240 # number of heavy atoms match -173: ok 241 # number of heavy atoms match -173: ok 242 # number of heavy atoms match -173: ok 243 # number of heavy atoms match -173: ok 244 # number of heavy atoms match -173: ok 245 # number of heavy atoms match -173: ok 246 # number of heavy atoms match -173: ok 247 # number of heavy atoms match -173: ok 248 # number of heavy atoms match -173: ok 249 # number of heavy atoms match -173: ok 250 # number of heavy atoms match -173: ok 251 # number of heavy atoms match -173: ok 252 # number of heavy atoms match -173: ok 253 # number of heavy atoms match -173: ok 254 # number of heavy atoms match -173: ok 255 # number of heavy atoms match -173: ok 256 # number of heavy atoms match -173: ok 257 # number of heavy atoms match -173: ok 258 # number of heavy atoms match -173: ok 259 # number of heavy atoms match -173: ok 260 # number of heavy atoms match -173: ok 261 # number of heavy atoms match -173: ok 262 # number of heavy atoms match -173: ok 263 # number of heavy atoms match -173: ok 264 # number of heavy atoms match -173: ok 265 # number of heavy atoms match -173: ok 266 # number of heavy atoms match -173: ok 267 # number of heavy atoms match -173: ok 268 # number of heavy atoms match -173: ok 269 # number of heavy atoms match -173: ok 270 # number of heavy atoms match -173: ok 271 # number of heavy atoms match -173: ok 272 # number of heavy atoms match -173: ok 273 # number of heavy atoms match -173: ok 274 # number of heavy atoms match -173: ok 275 # number of heavy atoms match -173: ok 276 # number of heavy atoms match -173: ok 277 # number of heavy atoms match -173: ok 278 # number of heavy atoms match -173: ok 279 # number of heavy atoms match -173: ok 280 # number of heavy atoms match -173: ok 281 # number of heavy atoms match -173: ok 282 # number of heavy atoms match -173: ok 283 # number of heavy atoms match -173: ok 284 # number of heavy atoms match -173: ok 285 # number of heavy atoms match -173: ok 286 # number of heavy atoms match -173: ok 287 # number of heavy atoms match -173: ok 288 # number of heavy atoms match -173: ok 289 # number of heavy atoms match -173: ok 290 # number of heavy atoms match -173: ok 291 # number of heavy atoms match -173: ok 292 # number of heavy atoms match -173: ok 293 # number of heavy atoms match -173: ok 294 # number of heavy atoms match -173: ok 295 # number of heavy atoms match -173: ok 296 # number of heavy atoms match -173: ok 297 # number of heavy atoms match -173: ok 298 # number of heavy atoms match -173: ok 299 # number of heavy atoms match -173: ok 300 # number of heavy atoms match -173: ok 301 # number of heavy atoms match -173: ok 302 # number of heavy atoms match -173: ok 303 # number of heavy atoms match -173: ok 304 # number of heavy atoms match -173: ok 305 # number of heavy atoms match -173: ok 306 # number of heavy atoms match -173: ok 307 # number of heavy atoms match -173: ok 308 # number of heavy atoms match -173: ok 309 # number of heavy atoms match -173: ok 310 # number of heavy atoms match -173: ok 311 # number of heavy atoms match -173: ok 312 # number of heavy atoms match -173: ok 313 # number of heavy atoms match -173: ok 314 # number of heavy atoms match -173: ok 315 # number of heavy atoms match -173: ok 316 # number of heavy atoms match -173: ok 317 # number of heavy atoms match -173: ok 318 # number of heavy atoms match -173: ok 319 # number of heavy atoms match -173: ok 320 # number of heavy atoms match -173: ok 321 # number of heavy atoms match -173: ok 322 # number of heavy atoms match -173: ok 323 # number of heavy atoms match -173: ok 324 # number of heavy atoms match -173: ok 325 # number of heavy atoms match -173: ok 326 # number of heavy atoms match -173: ok 327 # number of heavy atoms match -173: ok 328 # number of heavy atoms match -173: ok 329 # number of heavy atoms match -173: ok 330 # number of heavy atoms match -173: ok 331 # number of heavy atoms match -173: ok 332 # number of heavy atoms match -173: ok 333 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p41_g1g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p4i_mr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p4y_c03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p53_nng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p54_735.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p55_mra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p59_gg4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p6f_gn8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p6g_3lp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p71_ihd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p7a_43m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p7t_1em.sdf -177: ok 1 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) -177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) -177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) -177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) -177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) -177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) -177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) -177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) -177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) -177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) -177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) -177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) -177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) -177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) -177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) -177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) -177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) -177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) -177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) -177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) -177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) -177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) -177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) -177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) -177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) -177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) -177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) -177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) -177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) -177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) -177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) -177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) -177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) -177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) -177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) -177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) -177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) -177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) -178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) -178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) -178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) -178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) -178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) -178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) -178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) -178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) -178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) -178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) -178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) -178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) -178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) -178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) -178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) -178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) -178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) -178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) -178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) -178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) -178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) -178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) -178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) -178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) -178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) -178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) -178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) -178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) -178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) -178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) -178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) -178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) -178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) -178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) -178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) -178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) -178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8b_nsk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8o_bva.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8s_417.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p93_me1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p94_me4.sdf -177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) -177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) -177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) -177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) -177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) -177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) -177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) -177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) -177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) -177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) -177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) -177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) -177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) -177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) -177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) -177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) -177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) -177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) -177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) -177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) -177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) -177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) -177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) -177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) -177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) -177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) -177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) -177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) -177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) -177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) -177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) -177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) -177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) -177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) -177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) -177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) -177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) -177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) -177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) -177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) -177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) -177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) -177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) -177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) -177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) -177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) -177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) -177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) -177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) -177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) -177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) -177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) -177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) -177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) -177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) -177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) -177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) -177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) -177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) -177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) -177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) -177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) -177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) -177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) -177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) -177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) -177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) -177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) -177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) -177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) -177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) -177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) -177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) -177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) -178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) -178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) -178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) -178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) -178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) -178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) -178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) -178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) -178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) -178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) -178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) -178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) -178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) -178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) -178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) -178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) -178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) -178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) -178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) -178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) -178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) -178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) -178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) -178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) -178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) -178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) -178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) -178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) -178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) -178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) -178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) -178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) -178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) -178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) -178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) -178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) -178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) -178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) -178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) -178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) -178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) -178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) -178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) -178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) -178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) -178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) -178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) -178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) -178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) -178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) -178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) -178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) -178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) -178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) -178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) -178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) -178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) -178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) -178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) -178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) -178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) -178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) -178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) -178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) -178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p95_me5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p98_ye7.sdf -177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) -177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) -177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) -177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) -177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) -177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) -177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) -177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) -177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) -177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) -177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) -177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) -177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) -177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) -177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) -177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) -177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) -177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) -177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) -177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) -177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) -177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) -177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) -177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) -177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) -177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) -177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) -177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) -177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) -177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) -177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) -177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) -177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) -177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) -177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) -177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) -177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) -177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) -177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) -177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) -177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) -177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) -177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) -177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) -177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) -177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) -177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) -177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) -177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) -177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) -177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) -177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) -177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) -177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) -177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) -177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) -177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) -177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) -177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p9a_ye6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2paf_npf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pax_4an.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pbw_doq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pd3_tcl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pd4_dcn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pdh_47d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe0_39z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe1_517.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe2_464.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe5_145.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2per_mnb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pfg_ddd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pfh_ldt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pg2_k01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pga_anu.sdf -178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) -178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) -178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) -178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) -178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) -178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) -178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) -178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) -178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) -178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) -178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) -178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) -178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) -178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) -178: ok 2 # gradients -178: ok 3 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) -178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) -178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) -178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) -178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) -178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) -178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) -178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) -178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) -178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) -178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) -178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) -178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) -178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) -178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) -178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) -178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) -178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) -178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) -178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) -178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) -178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) -178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) -178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) -178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) -178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) -178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) -178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) -178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) -178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) -178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 4 # gradients -178: ok 5 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) -178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) -178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) -178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) -178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) -178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) -178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) -178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) -178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) -178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) -178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) -178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) -178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) -178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) -178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) -178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) -178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) -178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) -178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) -178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) -178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) -178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) -178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) -178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) -178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) -178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) -178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) -178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) -178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) -178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) -178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) -178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) -178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) -178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) -178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) -178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) -178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) -178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) -178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 6 # gradients -178: ok 7 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) -178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) -178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) -178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) -178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) -178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) -178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) -178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) -178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) -178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) -178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) -178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) -178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) -178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) -178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) -178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) -178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) -178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) -178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) -178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) -178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) -178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) -178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) -178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) -178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) -178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) -178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) -178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) -178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) -178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) -178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) -178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 8 # gradients -178: ok 9 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) -178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) -178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) -178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) -178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) -178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) -178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) -177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) -177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) -177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) -177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) -177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) -177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) -177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) -177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) -177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) -177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) -177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) -177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) -177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) -177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) -177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) -177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) -177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) -177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) -177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) -177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) -177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) -177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) -177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) -177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) -177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) -177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) -177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) -177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) -177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) -177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) -177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pgl_n1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ph8_35a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2phb_230.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pid_ysa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pin_leg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pio_2mi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pit_4hy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piy_528.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piz_606.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj0_922.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj1_578.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj2_864.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj3_86a.sdf -178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) -178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) -178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) -178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) -178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) -178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) -178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) -178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) -178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) -178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) -178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) -178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) -178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) -178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) -178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) -178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) -178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) -178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) -178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) -178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -173: ok 334 # number of heavy atoms match -173: ok 335 # number of heavy atoms match -173: ok 336 # number of heavy atoms match -173: ok 337 # number of heavy atoms match -173: ok 338 # number of heavy atoms match -173: ok 339 # number of heavy atoms match -173: ok 340 # number of heavy atoms match -173: ok 341 # number of heavy atoms match -173: ok 342 # number of heavy atoms match -173: ok 343 # number of heavy atoms match -173: ok 344 # number of heavy atoms match -173: ok 345 # number of heavy atoms match -173: ok 346 # number of heavy atoms match -173: ok 347 # number of heavy atoms match -173: ok 348 # number of heavy atoms match -173: ok 349 # number of heavy atoms match -173: ok 350 # number of heavy atoms match -173: ok 351 # number of heavy atoms match -173: ok 352 # number of heavy atoms match -173: ok 353 # number of heavy atoms match -173: ok 354 # number of heavy atoms match -173: ok 355 # number of heavy atoms match -173: ok 356 # number of heavy atoms match -173: ok 357 # number of heavy atoms match -173: ok 358 # number of heavy atoms match -173: ok 359 # number of heavy atoms match -173: ok 360 # number of heavy atoms match -173: ok 361 # number of heavy atoms match -173: ok 362 # number of heavy atoms match -173: ok 363 # number of heavy atoms match -173: ok 364 # number of heavy atoms match -173: ok 365 # number of heavy atoms match -173: ok 366 # number of heavy atoms match -173: ok 367 # number of heavy atoms match -173: ok 368 # number of heavy atoms match -173: ok 369 # number of heavy atoms match -173: ok 370 # number of heavy atoms match -173: ok 371 # number of heavy atoms match -173: ok 372 # number of heavy atoms match -173: ok 373 # number of heavy atoms match -173: ok 374 # number of heavy atoms match -173: ok 375 # number of heavy atoms match -173: ok 376 # number of heavy atoms match -173: ok 377 # number of heavy atoms match -173: ok 378 # number of heavy atoms match -173: ok 379 # number of heavy atoms match -173: ok 380 # number of heavy atoms match -173: ok 381 # number of heavy atoms match -173: ok 382 # number of heavy atoms match -173: ok 383 # number of heavy atoms match -173: ok 384 # number of heavy atoms match -173: ok 385 # number of heavy atoms match -173: ok 386 # number of heavy atoms match -173: ok 387 # number of heavy atoms match -173: ok 388 # number of heavy atoms match -173: ok 389 # number of heavy atoms match -173: ok 390 # number of heavy atoms match -173: ok 391 # number of heavy atoms match -173: ok 392 # number of heavy atoms match -173: ok 393 # number of heavy atoms match -173: ok 394 # number of heavy atoms match -173: ok 395 # number of heavy atoms match -173: ok 396 # number of heavy atoms match -173: ok 397 # number of heavy atoms match -173: ok 398 # number of heavy atoms match -173: ok 399 # number of heavy atoms match -173: ok 400 # number of heavy atoms match -173: ok 401 # number of heavy atoms match -173: ok 402 # number of heavy atoms match -173: ok 403 # number of heavy atoms match -173: ok 404 # number of heavy atoms match -173: ok 405 # number of heavy atoms match -173: ok 406 # number of heavy atoms match -173: ok 407 # number of heavy atoms match -173: ok 408 # number of heavy atoms match -173: ok 409 # number of heavy atoms match -173: ok 410 # number of heavy atoms match -173: ok 411 # number of heavy atoms match -173: ok 412 # number of heavy atoms match -173: ok 413 # number of heavy atoms match -173: ok 414 # number of heavy atoms match -173: ok 415 # number of heavy atoms match -173: ok 416 # number of heavy atoms match -173: ok 417 # number of heavy atoms match -173: ok 418 # number of heavy atoms match -173: ok 419 # number of heavy atoms match -173: ok 420 # number of heavy atoms match -173: ok 421 # number of heavy atoms match -173: ok 422 # number of heavy atoms match -173: ok 423 # number of heavy atoms match -173: ok 424 # number of heavy atoms match -173: ok 425 # number of heavy atoms match -173: ok 426 # number of heavy atoms match -173: ok 427 # number of heavy atoms match -173: ok 428 # number of heavy atoms match -173: ok 429 # number of heavy atoms match -173: ok 430 # number of heavy atoms match -173: ok 431 # number of heavy atoms match -173: ok 432 # number of heavy atoms match -173: ok 433 # number of heavy atoms match -173: ok 434 # number of heavy atoms match -173: ok 435 # number of heavy atoms match -173: ok 436 # number of heavy atoms match -173: ok 437 # number of heavy atoms match -173: ok 438 # number of heavy atoms match -173: ok 439 # number of heavy atoms match -173: ok 440 # number of heavy atoms match -173: ok 441 # number of heavy atoms match -173: ok 442 # number of heavy atoms match -173: ok 443 # number of heavy atoms match -173: ok 444 # number of heavy atoms match -178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) -178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) -178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) -178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) -178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) -178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 10 # gradients -178: ok 11 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) -178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) -178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) -178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) -178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) -178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) -178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) -178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) -178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) -178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) -178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) -178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) -178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) -178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) -178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) -178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) -178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) -178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) -178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) -178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) -178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) -178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) -178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) -178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) -178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) -178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) -178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) -178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) -178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) -178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) -177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) -177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) -177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) -177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) -177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) -177: ok 2 # gradients -177: ok 3 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45) -177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10) -177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03) -177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00) -177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00) -177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05) -177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03) -177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16) -177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14) -177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02) -177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01) -177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00) -177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00) -177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01) -177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00) -177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01) -177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00) -177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00) -177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04) -177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00) -177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01) -177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00) -177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00) -177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06) -177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01) -177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37) -177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00) -177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00) -177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02) -177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01) -177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00) -177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00) -177: ok 4 # gradients -177: ok 5 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12) -177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45) -177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05) -177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00) -177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00) -177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10) -177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37) -177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02) -177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04) -177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04) -177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02) -177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00) -177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00) -177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05) -177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04) -177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04) -177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00) -175: ok 1 # dipole -175: ok 2 # charge -175: ok 3 # charge -175: ok 4 # charge -175: ok 5 # charge -175: ok 6 # charge -175: ok 7 # charge -175: ok 8 # charge -175: ok 9 # charge -175: ok 10 # charge -175: ok 11 # charge -175: ok 12 # charge -175: ok 13 # charge -175: ok 14 # charge -175: ok 15 # charge -175: ok 16 # charge -175: ok 17 # charge -175: ok 18 # charge -175: ok 19 # charge -175: ok 20 # charge -175: ok 21 # charge -175: ok 22 # charge -175: ok 23 # charge -175: ok 24 # charge -175: ok 25 # charge -175: ok 26 # charge -175: ok 27 # charge -175: ok 28 # charge -175: ok 29 # charge -175: ok 30 # charge -175: ok 31 # charge -175: ok 32 # charge -175: ok 33 # charge -175: ok 34 # charge -175: ok 35 # charge -175: ok 36 # charge -175: ok 37 # charge -175: ok 38 # charge -175: ok 39 # charge -175: ok 40 # charge -175: ok 41 # dipole -175: ok 42 # charge -175: ok 43 # charge -175: ok 44 # charge -175: ok 45 # charge -175: ok 46 # charge -175: ok 47 # charge -175: ok 48 # charge -175: ok 49 # dipole -175: ok 50 # charge -175: ok 51 # charge -175: ok 52 # charge -175: ok 53 # charge -175: ok 54 # charge -175: ok 55 # charge -175: ok 56 # charge -175: ok 57 # charge -175: ok 58 # charge -175: ok 59 # dipole -175: ok 60 # charge -175: ok 61 # charge -175: ok 62 # charge -175: ok 63 # charge -175: ok 64 # charge -175: ok 65 # charge -175: ok 66 # charge -175: ok 67 # charge -175: ok 68 # dipole -175: ok 69 # charge -175: ok 70 # charge -175: ok 71 # charge -175: ok 72 # charge -175: ok 73 # charge -175: ok 74 # charge -175: ok 75 # charge -175: ok 76 # charge -175: ok 77 # charge -175: ok 78 # charge -175: ok 79 # charge -175: ok 80 # charge -175: ok 81 # charge -175: ok 82 # dipole -175: ok 83 # charge -175: ok 84 # charge -175: ok 85 # charge -175: ok 86 # charge -175: ok 87 # charge -175: ok 88 # charge -175: ok 89 # charge -175: ok 90 # charge -175: ok 91 # charge -175: ok 92 # charge -175: ok 93 # charge -175: ok 94 # charge -175: ok 95 # charge -175: ok 96 # dipole -175: ok 97 # charge -175: ok 98 # charge -175: ok 99 # charge -175: ok 100 # charge -175: ok 101 # charge -175: ok 102 # charge -175: ok 103 # charge -175: ok 104 # charge -175: ok 105 # charge -175: ok 106 # charge -175: ok 107 # charge -175: ok 108 # charge -175: ok 109 # charge -175: ok 110 # charge -175: ok 111 # charge -175: ok 112 # charge -175: ok 113 # charge -175: ok 114 # charge -175: ok 115 # charge -175: ok 116 # charge -175: ok 117 # charge -175: ok 118 # charge -175: ok 119 # charge -175: ok 120 # charge -175: ok 121 # charge -175: ok 122 # charge -175: ok 123 # charge -175: ok 124 # charge -175: ok 125 # charge -175: ok 126 # charge -175: ok 127 # charge -175: ok 128 # charge -175: ok 129 # charge -175: ok 130 # charge -175: ok 131 # charge -175: ok 132 # charge -175: ok 133 # charge -175: ok 134 # charge -175: ok 135 # charge -175: ok 136 # charge -175: ok 137 # charge -175: ok 138 # charge -175: ok 139 # charge -175: ok 140 # charge -175: ok 141 # charge -175: ok 142 # charge -175: ok 143 # charge -175: ok 144 # charge -175: ok 145 # charge -175: ok 146 # charge -175: ok 147 # charge -175: ok 148 # charge -175: ok 149 # charge -175: ok 150 # charge -175: ok 151 # charge -175: ok 152 # charge -175: ok 153 # charge -175: ok 154 # charge -175: ok 155 # charge -175: ok 156 # charge -175: ok 157 # charge -175: ok 158 # charge -175: ok 159 # charge -175: ok 160 # charge -175: ok 161 # charge -175: ok 162 # dipole -175: ok 163 # charge -175: ok 164 # charge -175: ok 165 # charge -175: ok 166 # charge -175: ok 167 # charge -175: ok 168 # charge -175: ok 169 # charge -175: ok 170 # charge -175: ok 171 # charge -175: ok 172 # charge -175: ok 173 # charge -175: ok 174 # charge -175: ok 175 # charge -175: ok 176 # charge -175: ok 177 # charge -175: ok 178 # charge -175: ok 179 # charge -175: ok 180 # charge -175: ok 181 # charge -175: ok 182 # charge -175: ok 183 # charge -175: ok 184 # charge -175: ok 185 # charge -175: ok 186 # charge -175: ok 187 # dipole -175: ok 188 # charge -175: ok 189 # charge -175: ok 190 # charge -175: ok 191 # charge -175: ok 192 # charge -175: ok 193 # charge -175: ok 194 # charge -175: ok 195 # charge -175: ok 196 # charge -175: ok 197 # charge -175: ok 198 # charge -175: ok 199 # charge -175: ok 200 # charge -175: ok 201 # charge -175: ok 202 # charge -175: ok 203 # charge -175: ok 204 # charge -175: ok 205 # charge -175: ok 206 # charge -175: ok 207 # charge -175: ok 208 # charge -175: ok 209 # charge -175: ok 210 # charge -175: ok 211 # charge -175: ok 212 # charge -175: ok 213 # charge -175: ok 214 # charge -175: ok 215 # charge -175: ok 216 # charge -175: ok 217 # charge -175: ok 218 # charge -175: ok 219 # charge -175: ok 220 # charge -175: ok 221 # charge -175: ok 222 # charge -175: ok 223 # charge -175: ok 224 # charge -175: ok 225 # charge -175: ok 226 # charge -175: ok 227 # charge -175: ok 228 # charge -175: ok 229 # charge -175: ok 230 # charge -175: ok 231 # charge -175: ok 232 # charge -175: ok 233 # charge -175: ok 234 # charge -175: ok 235 # charge -175: ok 236 # charge -175: ok 237 # charge -175: ok 238 # charge -175: ok 239 # charge -175: ok 240 # charge -175: ok 241 # charge -175: ok 242 # charge -175: ok 243 # charge -175: ok 244 # charge -175: ok 245 # charge -175: ok 246 # charge -175: ok 247 # charge -175: ok 248 # dipole -175: ok 249 # charge -175: ok 250 # charge -175: ok 251 # charge -175: ok 252 # charge -175: ok 253 # charge -175: ok 254 # charge -175: ok 255 # charge -175: ok 256 # charge -175: ok 257 # charge -175: ok 258 # charge -175: ok 259 # charge -175: ok 260 # charge -175: ok 261 # charge -175: ok 262 # charge -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj4_414.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj5_11b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj6_059.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj7_235.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj8_17a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj9_281.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pja_33z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjb_983.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjc_343.sdf -175: ok 263 # charge -175: ok 264 # charge -175: ok 265 # charge -175: ok 266 # charge -175: ok 267 # charge -175: ok 268 # charge -175: ok 269 # charge -175: ok 270 # charge -175: ok 271 # charge -175: ok 272 # charge -175: ok 273 # dipole -175: ok 274 # charge -175: ok 275 # charge -175: ok 276 # charge -175: ok 277 # charge -175: ok 278 # charge -175: ok 279 # charge -175: ok 280 # charge -175: ok 281 # charge -175: ok 282 # charge -175: ok 283 # charge -175: ok 284 # charge -175: ok 285 # charge -175: ok 286 # charge -175: ok 287 # charge -175: ok 288 # charge -175: ok 289 # charge -175: ok 290 # charge -175: ok 291 # charge -175: ok 292 # charge -175: ok 293 # charge -175: ok 294 # charge -175: ok 295 # charge -175: ok 296 # charge -175: ok 297 # charge -175: ok 298 # charge -175: ok 299 # charge -175: ok 300 # charge -175: ok 301 # charge -175: ok 302 # charge -175: ok 303 # charge -175: ok 304 # charge -175: ok 305 # charge -175: ok 306 # charge -175: ok 307 # charge -175: ok 308 # charge -175: ok 309 # charge -175: ok 310 # charge -175: ok 311 # charge -175: ok 312 # charge -175: ok 313 # charge -175: ok 314 # charge -175: ok 315 # charge -175: ok 316 # charge -175: ok 317 # charge -175: ok 318 # charge -175: ok 319 # charge -175: ok 320 # charge -175: ok 321 # charge -175: ok 322 # charge -175: ok 323 # charge -175: ok 324 # charge -175: ok 325 # charge -175: ok 326 # charge -175: ok 327 # charge -175: ok 328 # charge -175: ok 329 # charge -175: ok 330 # charge -175: ok 331 # charge -175: ok 332 # charge -175: ok 333 # charge -175: ok 334 # charge -175: ok 335 # charge -175: ok 336 # charge -175: ok 337 # charge -175: ok 338 # charge -175: ok 339 # charge -175: ok 340 # charge -175: ok 341 # charge -175: ok 342 # charge -175: ok 343 # charge -175: ok 344 # charge -175: ok 345 # charge -175: ok 346 # charge -175: ok 347 # charge -175: ok 348 # dipole -175: ok 349 # charge -175: ok 350 # charge -175: ok 351 # charge -175: ok 352 # charge -175: ok 353 # charge -175: ok 354 # charge -175: ok 355 # charge -175: ok 356 # charge -175: ok 357 # charge -175: ok 358 # charge -175: ok 359 # charge -175: ok 360 # charge -175: ok 361 # charge -175: ok 362 # charge -175: ok 363 # charge -175: ok 364 # charge -175: ok 365 # charge -175: ok 366 # charge -175: ok 367 # charge -175: ok 368 # charge -175: ok 369 # charge -175: ok 370 # charge -175: ok 371 # charge -175: ok 372 # charge -175: ok 373 # charge -175: ok 374 # charge -175: ok 375 # charge -175: ok 376 # charge -175: ok 377 # charge -175: ok 378 # charge -175: ok 379 # charge -175: ok 380 # charge -175: ok 381 # charge -175: ok 382 # charge -175: ok 383 # charge -175: ok 384 # charge -175: ok 385 # charge -175: ok 386 # charge -175: ok 387 # charge -175: ok 388 # charge -175: ok 389 # charge -175: ok 390 # charge -175: ok 391 # dipole -175: ok 392 # charge -175: ok 393 # charge -175: ok 394 # charge -175: ok 395 # charge -175: ok 396 # charge -175: ok 397 # charge -175: ok 398 # charge -175: ok 399 # charge -175: ok 400 # charge -175: ok 401 # charge -175: ok 402 # charge -175: ok 403 # charge -175: ok 404 # charge -175: ok 405 # charge -175: ok 406 # charge -175: ok 407 # charge -175: ok 408 # charge -175: ok 409 # charge -175: ok 410 # charge -175: ok 411 # charge -175: ok 412 # charge -175: ok 413 # charge -175: ok 414 # charge -175: ok 415 # charge -175: ok 416 # charge -175: ok 417 # charge -175: ok 418 # charge -175: ok 419 # charge -175: ok 420 # charge -175: ok 421 # charge -175: ok 422 # charge -175: ok 423 # charge -175: ok 424 # charge -175: ok 425 # charge -175: ok 426 # charge -175: ok 427 # charge -175: ok 428 # charge -175: ok 429 # dipole -175: ok 430 # charge -175: ok 431 # charge -175: ok 432 # charge -175: ok 433 # charge -175: ok 434 # charge -175: ok 435 # charge -175: ok 436 # charge -175: ok 437 # charge -175: ok 438 # charge -175: ok 439 # charge -175: ok 440 # charge -175: ok 441 # charge -175: ok 442 # charge -175: ok 443 # charge -175: ok 444 # charge -175: ok 445 # charge -175: ok 446 # charge -175: ok 447 # charge -175: ok 448 # charge -175: ok 449 # charge -175: ok 450 # charge -175: ok 451 # charge -175: ok 452 # charge -175: ok 453 # charge -175: ok 454 # charge -175: ok 455 # charge -175: ok 456 # charge -175: ok 457 # charge -175: ok 458 # charge -175: ok 459 # charge -175: ok 460 # charge -175: ok 461 # charge -175: ok 462 # charge -175: ok 463 # charge -175: ok 464 # charge -175: ok 465 # charge -175: ok 466 # charge -175: ok 467 # charge -175: ok 468 # charge -175: ok 469 # dipole -175: ok 470 # charge -175: ok 471 # charge -175: ok 472 # charge -175: ok 473 # charge -175: ok 474 # charge -175: ok 475 # charge -175: ok 476 # charge -175: ok 477 # charge -175: ok 478 # charge -175: ok 479 # charge -175: ok 480 # charge -175: ok 481 # charge -175: ok 482 # charge -175: ok 483 # charge -175: ok 484 # charge -175: ok 485 # charge -175: ok 486 # charge -175: ok 487 # charge -175: ok 488 # charge -175: ok 489 # charge -175: ok 490 # charge -175: ok 491 # charge -175: ok 492 # charge -175: ok 493 # charge -175: ok 494 # charge -175: ok 495 # charge -175: ok 496 # charge -175: ok 497 # charge -175: ok 498 # charge -175: ok 499 # charge -175: ok 500 # charge -175: ok 501 # charge -175: ok 502 # charge -175: ok 503 # dipole -175: ok 504 # charge -175: ok 505 # charge -175: ok 506 # charge -175: ok 507 # charge -175: ok 508 # charge -175: ok 509 # charge -175: ok 510 # charge -175: ok 511 # charge -175: ok 512 # charge -175: ok 513 # charge -175: ok 514 # charge -175: ok 515 # charge -175: ok 516 # charge -175: ok 517 # charge -175: ok 518 # charge -177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00) -177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08) -177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46) -177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00) -177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00) -177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00) -177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04) -177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00) -177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03) -177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00) -177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00) -177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04) -177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00) -177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04) -177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00) -177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00) -177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33) -177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39) -177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04) -177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00) -177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00) -177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15) -177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18) -177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07) -177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00) -177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00) -177: ok 6 # gradients -177: ok 7 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10) -177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15) -177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12) -177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00) -177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00) -177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01) -177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02) -177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03) -177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04) -177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04) -177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04) -177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00) -177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00) -177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07) -177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18) -177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14) -177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00) -177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00) -177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16) -177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73) -177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00) -177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00) -177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00) -177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55) -177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06) -177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02) -177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00) -177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00) -177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03) -177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03) -177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01) -177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00) -177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00) -177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17) -177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26) -177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00) -177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00) -177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00) -177: ok 8 # gradients -177: ok 9 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01) -177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01) -177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03) -177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26) -177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02) -177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09) -177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00) -177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00) -177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26) -177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19) -177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09) -177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00) -177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00) -177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28) -177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08) -177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07) -177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00) -177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00) -177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05) -177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00) -177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00) -177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01) -177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01) -177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05) -177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00) -177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00) -177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01) -177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01) -177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05) -177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00) -177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00) -177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15) -177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00) -177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01) -177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00) -177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00) -177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01) -177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01) -177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05) -177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00) -177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01) -177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01) -177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05) -177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00) -177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00) -177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08) -177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00) -177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11) -177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00) -177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00) -177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01) -177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01) -177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05) -177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00) -175: ok 519 # charge -175: ok 520 # charge -175: ok 521 # charge -175: ok 522 # charge -175: ok 523 # charge -175: ok 524 # charge -175: ok 525 # charge -175: ok 526 # charge -175: ok 527 # charge -175: ok 528 # charge -175: ok 529 # charge -175: ok 530 # charge -175: ok 531 # charge -175: ok 532 # charge -175: ok 533 # charge -175: ok 534 # charge -175: ok 535 # dipole -175: ok 536 # charge -175: ok 537 # charge -175: ok 538 # charge -175: ok 539 # charge -175: ok 540 # charge -175: ok 541 # charge -175: ok 542 # charge -175: ok 543 # charge -175: ok 544 # charge -175: ok 545 # charge -175: ok 546 # charge -175: ok 547 # charge -175: ok 548 # charge -175: ok 549 # charge -175: ok 550 # charge -175: ok 551 # charge -175: ok 552 # charge -175: ok 553 # charge -175: ok 554 # charge -175: ok 555 # charge -175: ok 556 # charge -175: ok 557 # charge -175: ok 558 # charge -175: ok 559 # charge -175: ok 560 # charge -175: ok 561 # charge -175: ok 562 # charge -175: ok 563 # dipole -175: ok 564 # charge -175: ok 565 # charge -175: ok 566 # charge -175: ok 567 # charge -175: ok 568 # charge -175: ok 569 # charge -175: ok 570 # charge -175: ok 571 # charge -175: ok 572 # charge -175: ok 573 # charge -175: ok 574 # charge -175: ok 575 # charge -175: ok 576 # charge -175: ok 577 # charge -175: ok 578 # charge -175: ok 579 # charge -175: ok 580 # charge -175: ok 581 # charge -175: ok 582 # charge -175: ok 583 # charge -175: ok 584 # charge -175: ok 585 # charge -175: ok 586 # charge -175: ok 587 # charge -175: ok 588 # charge -175: ok 589 # charge -175: ok 590 # charge -175: ok 591 # charge -175: ok 592 # charge -175: ok 593 # charge -175: ok 594 # charge -175: ok 595 # charge -175: ok 596 # charge -175: ok 597 # charge -175: ok 598 # charge -175: ok 599 # charge -175: ok 600 # charge -175: ok 601 # charge -175: ok 602 # charge -175: ok 603 # charge -175: ok 604 # charge -175: ok 605 # charge -175: ok 606 # charge -175: ok 607 # charge -175: ok 608 # charge -175: ok 609 # charge -175: ok 610 # charge -175: ok 611 # charge -175: ok 612 # charge -175: ok 613 # charge -175: ok 614 # charge -175: ok 615 # charge -175: ok 616 # charge -175: ok 617 # charge -175: ok 618 # charge -175: ok 619 # charge -175: ok 620 # charge -175: ok 621 # charge -175: ok 622 # charge -175: ok 623 # charge -175: ok 624 # charge -175: ok 625 # charge -175: ok 626 # charge -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00) -177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00) -177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07) -177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00) -177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09) -177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00) -177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00) -177: ok 10 # gradients -177: ok 11 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00) -177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00) -177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00) -177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05) -177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02) -177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01) -177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00) -177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00) -177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05) -177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16) -177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01) -177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00) -177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00) -177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00) -177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06) -177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00) -177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02) -177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00) -177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 12 # gradients -178: ok 13 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) -178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) -178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) -178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) -178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) -178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) -178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) -178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) -178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) -178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) -178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) -178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) -178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) -178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) -178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) -178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) -178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) -178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) -178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) -178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) -178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) -178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) -178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) -178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) -178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjl_047.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjt_347.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnc_clu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnr_red.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnu_enm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pp1_llh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pp3_lgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pq9_gg9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pqz_g0g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pr2_dg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prh_238.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prl_ddq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prl_r2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ps1_oro.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00) -177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00) -177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01) -177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01) -177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02) -177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00) -177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00) -177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01) -177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01) -177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02) -177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00) -177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00) -177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09) -177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00) -177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00) -177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00) -177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01) -177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01) -177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02) -177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00) -177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01) -177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01) -177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02) -177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00) -177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02) -177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00) -177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02) -177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) -177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) -167/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.67 sec -test 179 - Start 179: test_ffmmff94_1 - -179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" -179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -179: Environment variables: -179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -179: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psj_cei.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psu_muu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psv_muv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pu2_dk2.sdf -179: # Testing MMFF94 Force Field... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puj_hpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pun_sr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2put_f6r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puv_m6r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puz_nig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvh_p19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvj_p44.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvk_p45.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvl_p55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvm_p29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvn_p63.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvv_ose.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvw_g88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pw0_trc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pwa_b2a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2px1_rip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pxh_bp5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pxi_gfh.sdf -173: ok 445 # number of heavy atoms match -173: ok 446 # number of heavy atoms match -173: ok 447 # number of heavy atoms match -173: ok 448 # number of heavy atoms match -173: ok 449 # number of heavy atoms match -173: ok 450 # number of heavy atoms match -173: ok 451 # number of heavy atoms match -173: ok 452 # number of heavy atoms match -173: ok 453 # number of heavy atoms match -173: ok 454 # number of heavy atoms match -173: ok 455 # number of heavy atoms match -173: ok 456 # number of heavy atoms match -173: ok 457 # number of heavy atoms match -173: ok 458 # number of heavy atoms match -173: ok 459 # number of heavy atoms match -173: ok 460 # number of heavy atoms match -173: ok 461 # number of heavy atoms match -173: ok 462 # number of heavy atoms match -173: ok 463 # number of heavy atoms match -173: ok 464 # number of heavy atoms match -173: ok 465 # number of heavy atoms match -173: ok 466 # number of heavy atoms match -173: ok 467 # number of heavy atoms match -173: ok 468 # number of heavy atoms match -173: ok 469 # number of heavy atoms match -173: ok 470 # number of heavy atoms match -173: ok 471 # number of heavy atoms match -173: ok 472 # number of heavy atoms match -173: ok 473 # number of heavy atoms match -173: ok 474 # number of heavy atoms match -173: ok 475 # number of heavy atoms match -173: ok 476 # number of heavy atoms match -173: ok 477 # number of heavy atoms match -173: ok 478 # number of heavy atoms match -173: ok 479 # number of heavy atoms match -173: ok 480 # number of heavy atoms match -173: ok 481 # number of heavy atoms match -173: ok 482 # number of heavy atoms match -173: ok 483 # number of heavy atoms match -173: ok 484 # number of heavy atoms match -173: ok 485 # number of heavy atoms match -173: ok 486 # number of heavy atoms match -173: ok 487 # number of heavy atoms match -173: ok 488 # number of heavy atoms match -173: ok 489 # number of heavy atoms match -173: ok 490 # number of heavy atoms match -173: ok 491 # number of heavy atoms match -173: ok 492 # number of heavy atoms match -173: ok 493 # number of heavy atoms match -173: ok 494 # number of heavy atoms match -173: ok 495 # number of heavy atoms match -173: ok 496 # number of heavy atoms match -173: ok 497 # number of heavy atoms match -173: ok 498 # number of heavy atoms match -173: ok 499 # number of heavy atoms match -173: ok 500 # number of heavy atoms match -173: ok 501 # number of heavy atoms match -173: ok 502 # number of heavy atoms match -173: ok 503 # number of heavy atoms match -173: ok 504 # number of heavy atoms match -173: ok 505 # number of heavy atoms match -173: ok 506 # number of heavy atoms match -173: ok 507 # number of heavy atoms match -173: ok 508 # number of heavy atoms match -173: ok 509 # number of heavy atoms match -173: ok 510 # number of heavy atoms match -173: ok 511 # number of heavy atoms match -173: ok 512 # number of heavy atoms match -173: ok 513 # number of heavy atoms match -173: ok 514 # number of heavy atoms match -173: ok 515 # number of heavy atoms match -173: ok 516 # number of heavy atoms match -173: ok 517 # number of heavy atoms match -173: ok 518 # number of heavy atoms match -173: ok 519 # number of heavy atoms match -173: ok 520 # number of heavy atoms match -173: ok 521 # number of heavy atoms match -173: ok 522 # number of heavy atoms match -173: ok 523 # number of heavy atoms match -173: ok 524 # number of heavy atoms match -173: ok 525 # number of heavy atoms match -173: ok 526 # number of heavy atoms match -173: ok 527 # number of heavy atoms match -173: ok 528 # number of heavy atoms match -173: ok 529 # number of heavy atoms match -173: ok 530 # number of heavy atoms match -173: ok 531 # number of heavy atoms match -173: ok 532 # number of heavy atoms match -173: ok 533 # number of heavy atoms match -173: ok 534 # number of heavy atoms match -173: ok 535 # number of heavy atoms match -173: ok 536 # number of heavy atoms match -173: ok 537 # number of heavy atoms match -173: ok 538 # number of heavy atoms match -173: ok 539 # number of heavy atoms match -173: ok 540 # number of heavy atoms match -173: ok 541 # number of heavy atoms match -173: ok 542 # number of heavy atoms match -173: ok 543 # number of heavy atoms match -173: ok 544 # number of heavy atoms match -173: ok 545 # number of heavy atoms match -173: ok 546 # number of heavy atoms match -173: ok 547 # number of heavy atoms match -173: ok 548 # number of heavy atoms match -173: ok 549 # number of heavy atoms match -173: ok 550 # number of heavy atoms match -173: ok 551 # number of heavy atoms match -173: ok 552 # number of heavy atoms match -173: ok 553 # number of heavy atoms match -173: ok 554 # number of heavy atoms match -173: ok 555 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pyz_au4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pzi_axx.sdf -178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) -178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) -178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) -178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) -178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) -178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) -178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) -178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) -178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) -178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) -178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) -178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) -178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) -178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) -178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) -178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) -178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) -178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) -178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) -178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) -178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) -178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) -178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) -178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) -178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) -178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) -178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) -178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) -178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) -178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) -178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) -178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) -178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) -178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) -178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) -178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) -178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) -178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) -178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pzy_b18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q09_di6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q1l_882.sdf -177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) -177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) -177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) -177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) -177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) -177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) -177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) -177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) -177: ok 12 # gradients -177: ok 13 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) -177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) -177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) -177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) -177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) -177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) -177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) -177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) -177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) -177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) -177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) -177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) -177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) -177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) -177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) -177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) -177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) -177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) -177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) -177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) -177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) -177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) -177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) -177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) -177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) -177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) -177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) -177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2n_h01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2y_mkr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2z_mkk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q3j_h02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q59_240.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5a_16p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5g_1fa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5l_s1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5p_241.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5q_kpv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5s_nza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q61_sf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6b_hr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6c_hr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6j_a48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6m_p34.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6n_1ci.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6r_sf2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q7q_c2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q85_973.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8g_azx.sdf -177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) -177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) -177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) -177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) -177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) -177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) -177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) -177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) -177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) -177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) -177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) -177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) -177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) -177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) -177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) -177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) -177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) -177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) -177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) -177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) -177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) -177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) -177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) -177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) -177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) -177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) -177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) -177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) -177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) -177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) -177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) -177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) -177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) -177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) -177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8i_rdc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8m_fbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8s_l92.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q92_b23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q93_b21.sdf -174: ok 1 # dipole -174: ok 2 # charge -174: ok 3 # charge -174: ok 4 # charge -174: ok 5 # charge -174: ok 6 # charge -174: ok 7 # charge -174: ok 8 # charge -174: ok 9 # charge -174: ok 10 # charge -174: ok 11 # charge -174: ok 12 # charge -174: ok 13 # charge -174: ok 14 # charge -174: ok 15 # charge -174: ok 16 # charge -174: ok 17 # charge -174: ok 18 # charge -174: ok 19 # charge -174: ok 20 # charge -174: ok 21 # charge -174: ok 22 # charge -174: ok 23 # charge -174: ok 24 # charge -174: ok 25 # charge -174: ok 26 # charge -174: ok 27 # charge -174: ok 28 # charge -174: ok 29 # charge -174: ok 30 # charge -174: ok 31 # charge -174: ok 32 # charge -174: ok 33 # charge -174: ok 34 # charge -174: ok 35 # charge -174: ok 36 # charge -174: ok 37 # charge -174: ok 38 # charge -174: ok 39 # charge -174: ok 40 # charge -174: ok 41 # dipole -174: ok 42 # charge -174: ok 43 # charge -174: ok 44 # charge -174: ok 45 # charge -174: ok 46 # charge -174: ok 47 # charge -174: ok 48 # charge -174: ok 49 # dipole -174: ok 50 # charge -174: ok 51 # charge -174: ok 52 # charge -174: ok 53 # charge -174: ok 54 # charge -174: ok 55 # charge -174: ok 56 # charge -174: ok 57 # charge -174: ok 58 # charge -174: ok 59 # dipole -174: ok 60 # charge -174: ok 61 # charge -174: ok 62 # charge -174: ok 63 # charge -174: ok 64 # charge -174: ok 65 # charge -174: ok 66 # charge -174: ok 67 # charge -174: ok 68 # dipole -174: ok 69 # charge -174: ok 70 # charge -174: ok 71 # charge -174: ok 72 # charge -174: ok 73 # charge -174: ok 74 # charge -174: ok 75 # charge -174: ok 76 # charge -174: ok 77 # charge -174: ok 78 # charge -174: ok 79 # charge -174: ok 80 # charge -174: ok 81 # charge -174: ok 82 # dipole -174: ok 83 # charge -174: ok 84 # charge -174: ok 85 # charge -174: ok 86 # charge -174: ok 87 # charge -174: ok 88 # charge -174: ok 89 # charge -174: ok 90 # charge -174: ok 91 # charge -174: ok 92 # charge -174: ok 93 # charge -174: ok 94 # charge -174: ok 95 # charge -174: ok 96 # dipole -174: ok 97 # charge -174: ok 98 # charge -174: ok 99 # charge -174: ok 100 # charge -174: ok 101 # charge -174: ok 102 # charge -174: ok 103 # charge -174: ok 104 # charge -174: ok 105 # charge -174: ok 106 # charge -174: ok 107 # charge -174: ok 108 # charge -174: ok 109 # charge -174: ok 110 # charge -174: ok 111 # charge -174: ok 112 # charge -174: ok 113 # charge -174: ok 114 # charge -174: ok 115 # charge -174: ok 116 # charge -174: ok 117 # charge -174: ok 118 # charge -174: ok 119 # charge -174: ok 120 # charge -174: ok 121 # charge -174: ok 122 # charge -174: ok 123 # charge -174: ok 124 # charge -174: ok 125 # charge -174: ok 126 # charge -174: ok 127 # charge -174: ok 128 # charge -174: ok 129 # charge -174: ok 130 # charge -174: ok 131 # charge -174: ok 132 # charge -174: ok 133 # charge -174: ok 134 # charge -174: ok 135 # charge -174: ok 136 # charge -174: ok 137 # charge -174: ok 138 # charge -174: ok 139 # charge -174: ok 140 # charge -174: ok 141 # charge -174: ok 142 # charge -174: ok 143 # charge -174: ok 144 # charge -174: ok 145 # charge -174: ok 146 # charge -174: ok 147 # charge -174: ok 148 # charge -174: ok 149 # charge -174: ok 150 # charge -174: ok 151 # charge -174: ok 152 # charge -174: ok 153 # charge -174: ok 154 # charge -174: ok 155 # charge -174: ok 156 # charge -174: ok 157 # charge -174: ok 158 # charge -174: ok 159 # charge -174: ok 160 # charge -174: ok 161 # charge -174: ok 162 # dipole -174: ok 163 # charge -174: ok 164 # charge -174: ok 165 # charge -174: ok 166 # charge -174: ok 167 # charge -174: ok 168 # charge -174: ok 169 # charge -174: ok 170 # charge -174: ok 171 # charge -174: ok 172 # charge -174: ok 173 # charge -174: ok 174 # charge -174: ok 175 # charge -174: ok 176 # charge -174: ok 177 # charge -174: ok 178 # charge -174: ok 179 # charge -174: ok 180 # charge -174: ok 181 # charge -174: ok 182 # charge -174: ok 183 # charge -174: ok 184 # charge -174: ok 185 # charge -174: ok 186 # charge -174: ok 187 # dipole -174: ok 188 # charge -174: ok 189 # charge -174: ok 190 # charge -174: ok 191 # charge -174: ok 192 # charge -174: ok 193 # charge -174: ok 194 # charge -174: ok 195 # charge -174: ok 196 # charge -174: ok 197 # charge -174: ok 198 # charge -174: ok 199 # charge -174: ok 200 # charge -174: ok 201 # charge -174: ok 202 # charge -174: ok 203 # charge -174: ok 204 # charge -174: ok 205 # charge -174: ok 206 # charge -174: ok 207 # charge -174: ok 208 # charge -174: ok 209 # charge -174: ok 210 # charge -174: ok 211 # charge -174: ok 212 # charge -174: ok 213 # charge -174: ok 214 # charge -174: ok 215 # charge -174: ok 216 # charge -174: ok 217 # charge -174: ok 218 # charge -174: ok 219 # charge -174: ok 220 # charge -174: ok 221 # charge -174: ok 222 # charge -174: ok 223 # charge -174: ok 224 # charge -174: ok 225 # charge -174: ok 226 # charge -174: ok 227 # charge -174: ok 228 # charge -174: ok 229 # charge -174: ok 230 # charge -174: ok 231 # charge -174: ok 232 # charge -174: ok 233 # charge -174: ok 234 # charge -174: ok 235 # charge -174: ok 236 # charge -174: ok 237 # charge -174: ok 238 # charge -174: ok 239 # charge -174: ok 240 # charge -174: ok 241 # charge -174: ok 242 # charge -174: ok 243 # charge -174: ok 244 # charge -174: ok 245 # charge -174: ok 246 # charge -174: ok 247 # charge -174: ok 248 # dipole -174: ok 249 # charge -174: ok 250 # charge -174: ok 251 # charge -174: ok 252 # charge -174: ok 253 # charge -174: ok 254 # charge -174: ok 255 # charge -174: ok 256 # charge -174: ok 257 # charge -174: ok 258 # charge -174: ok 259 # charge -174: ok 260 # charge -174: ok 261 # charge -174: ok 262 # charge -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q94_a04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q95_a05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q96_a18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q9f_c3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbp_527.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbq_4b3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbr_910.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbs_024.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qc6_g12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcg_5bu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcm_jw5.sdf -177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) -177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) -177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) -177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) -177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) -177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) -177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) -177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) -177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) -177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) -177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) -177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) -177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) -177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) -177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) -177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) -177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) -177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) -177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) -177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) -177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) -177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) -177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) -177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) -177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) -177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) -177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) -177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) -177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) -177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) -177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) -177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) -177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) -177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) -177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) -177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) -178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) -178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) -178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) -178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) -178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) -178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) -178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) -178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) -178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) -178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) -178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) -178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) -178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) -178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) -178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) -178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) -178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) -178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) -178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) -178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) -178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) -178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) -178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) -178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) -178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) -178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) -178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) -178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) -178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) -178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) -178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) -178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) -178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) -178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) -178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) -178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) -178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) -178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) -178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) -173: ok 556 # number of heavy atoms match -173: ok 557 # number of heavy atoms match -173: ok 558 # number of heavy atoms match -173: ok 559 # number of heavy atoms match -173: ok 560 # number of heavy atoms match -173: ok 561 # number of heavy atoms match -173: ok 562 # number of heavy atoms match -173: ok 563 # number of heavy atoms match -173: ok 564 # number of heavy atoms match -173: ok 565 # number of heavy atoms match -173: ok 566 # number of heavy atoms match -173: ok 567 # number of heavy atoms match -173: ok 568 # number of heavy atoms match -173: ok 569 # number of heavy atoms match -173: ok 570 # number of heavy atoms match -173: ok 571 # number of heavy atoms match -173: ok 572 # number of heavy atoms match -173: ok 573 # number of heavy atoms match -173: ok 574 # number of heavy atoms match -173: ok 575 # number of heavy atoms match -173: ok 576 # number of heavy atoms match -173: ok 577 # number of heavy atoms match -173: ok 578 # number of heavy atoms match -173: ok 579 # number of heavy atoms match -173: ok 580 # number of heavy atoms match -173: ok 581 # number of heavy atoms match -173: ok 582 # number of heavy atoms match -173: ok 583 # number of heavy atoms match -173: ok 584 # number of heavy atoms match -173: ok 585 # number of heavy atoms match -173: ok 586 # number of heavy atoms match -173: ok 587 # number of heavy atoms match -173: ok 588 # number of heavy atoms match -173: ok 589 # number of heavy atoms match -173: ok 590 # number of heavy atoms match -173: ok 591 # number of heavy atoms match -173: ok 592 # number of heavy atoms match -173: ok 593 # number of heavy atoms match -173: ok 594 # number of heavy atoms match -173: ok 595 # number of heavy atoms match -173: ok 596 # number of heavy atoms match -173: ok 597 # number of heavy atoms match -173: ok 598 # number of heavy atoms match -173: ok 599 # number of heavy atoms match -173: ok 600 # number of heavy atoms match -173: ok 601 # number of heavy atoms match -173: ok 602 # number of heavy atoms match -173: ok 603 # number of heavy atoms match -173: ok 604 # number of heavy atoms match -173: ok 605 # number of heavy atoms match -173: ok 606 # number of heavy atoms match -173: ok 607 # number of heavy atoms match -173: ok 608 # number of heavy atoms match -173: ok 609 # number of heavy atoms match -173: ok 610 # number of heavy atoms match -173: ok 611 # number of heavy atoms match -173: ok 612 # number of heavy atoms match -173: ok 613 # number of heavy atoms match -173: ok 614 # number of heavy atoms match -173: ok 615 # number of heavy atoms match -173: ok 616 # number of heavy atoms match -173: ok 617 # number of heavy atoms match -173: ok 618 # number of heavy atoms match -173: ok 619 # number of heavy atoms match -173: ok 620 # number of heavy atoms match -173: ok 621 # number of heavy atoms match -173: ok 622 # number of heavy atoms match -173: ok 623 # number of heavy atoms match -173: ok 624 # number of heavy atoms match -173: ok 625 # number of heavy atoms match -173: ok 626 # number of heavy atoms match -173: ok 627 # number of heavy atoms match -173: ok 628 # number of heavy atoms match -173: ok 629 # number of heavy atoms match -173: ok 630 # number of heavy atoms match -173: ok 631 # number of heavy atoms match -173: ok 632 # number of heavy atoms match -173: ok 633 # number of heavy atoms match -173: ok 634 # number of heavy atoms match -173: ok 635 # number of heavy atoms match -173: ok 636 # number of heavy atoms match -173: ok 637 # number of heavy atoms match -173: ok 638 # number of heavy atoms match -173: ok 639 # number of heavy atoms match -173: ok 640 # number of heavy atoms match -173: ok 641 # number of heavy atoms match -173: ok 642 # number of heavy atoms match -173: ok 643 # number of heavy atoms match -173: ok 644 # number of heavy atoms match -173: ok 645 # number of heavy atoms match -173: ok 646 # number of heavy atoms match -173: ok 647 # number of heavy atoms match -173: ok 648 # number of heavy atoms match -173: ok 649 # number of heavy atoms match -173: ok 650 # number of heavy atoms match -173: ok 651 # number of heavy atoms match -173: ok 652 # number of heavy atoms match -173: ok 653 # number of heavy atoms match -173: ok 654 # number of heavy atoms match -173: ok 655 # number of heavy atoms match -173: ok 656 # number of heavy atoms match -173: ok 657 # number of heavy atoms match -173: ok 658 # number of heavy atoms match -173: ok 659 # number of heavy atoms match -173: ok 660 # number of heavy atoms match -173: ok 661 # number of heavy atoms match -173: ok 662 # number of heavy atoms match -173: ok 663 # number of heavy atoms match -173: ok 664 # number of heavy atoms match -173: ok 665 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qct_561.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcx_pf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qdt_i38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe2_452.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe5_617.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qg0_a94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qh6_ode.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhn_582.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhx_fe1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhy_mz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhz_mz2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi0_mz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi1_mz4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi3_mz5.sdf -177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) -177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) -177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) -177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) -177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) -177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) -177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) -177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) -177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) -177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) -177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) -177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) -177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) -177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) -177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) -177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) -177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) -177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) -177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) -177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) -177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) -177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) -177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) -177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) -177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) -177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) -177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) -177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) -177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) -177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) -177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) -177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) -177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) -177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) -177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi4_mz6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qia_u20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qie_8cs.sdf -178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) -178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) -178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) -178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) -178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) -178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) -178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) -178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) -178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) -178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) -178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) -178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) -178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) -178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) -178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) -178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) -178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) -178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) -178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) -178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) -178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) -178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) -178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) -178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) -178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) -178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) -178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) -178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) -178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) -178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) -178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) -178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiq_cyv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiv_u21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qje_bad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qjm_cs2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qjr_pzf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ql6_tiz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qlq_sr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qmy_ad1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn1_0as.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn2_0ma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn8_nby.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qnq_qn3.sdf -177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) -177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) -177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) -177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) -177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) -177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) -177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) -177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) -177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) -177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) -177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) -177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) -177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) -177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) -177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) -177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) -177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) -177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) -177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) -177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) -177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) -177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) -177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) -177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) -177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) -177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) -177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) -177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) -177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) -177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qnv_cdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qo8_3cc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qoe_448.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpj_i20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpl_bty.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpu_qpu.sdf -177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) -177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00) -177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01) -177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01) -177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00) -177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00) -177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00) -177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01) -177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01) -177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00) -177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00) -177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09) -177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08) -177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12) -177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00) -177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00) -177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08) -177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06) -177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01) -177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00) -177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00) -177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07) -177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00) -177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03) -177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07) -177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00) -177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00) -177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00) -177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11) -177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01) -177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00) -177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) -177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) -177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qr2_vk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qr9_hz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs1_ub1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs2_ubf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs3_ube.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs4_ly5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qt0_nnr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qt9_524.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qtb_474.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qtu_3as.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu3_462.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu5_276.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu6_857.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu9_eug.sdf -173: ok 666 # number of heavy atoms match -173: ok 667 # number of heavy atoms match -173: ok 668 # number of heavy atoms match -173: ok 669 # number of heavy atoms match -173: ok 670 # number of heavy atoms match -173: ok 671 # number of heavy atoms match -173: ok 672 # number of heavy atoms match -173: ok 673 # number of heavy atoms match -173: ok 674 # number of heavy atoms match -173: ok 675 # number of heavy atoms match -173: ok 676 # number of heavy atoms match -173: ok 677 # number of heavy atoms match -173: ok 678 # number of heavy atoms match -173: ok 679 # number of heavy atoms match -173: ok 680 # number of heavy atoms match -173: ok 681 # number of heavy atoms match -173: ok 682 # number of heavy atoms match -173: ok 683 # number of heavy atoms match -173: ok 684 # number of heavy atoms match -173: ok 685 # number of heavy atoms match -173: ok 686 # number of heavy atoms match -173: ok 687 # number of heavy atoms match -173: ok 688 # number of heavy atoms match -173: ok 689 # number of heavy atoms match -173: ok 690 # number of heavy atoms match -173: ok 691 # number of heavy atoms match -173: ok 692 # number of heavy atoms match -173: ok 693 # number of heavy atoms match -173: ok 694 # number of heavy atoms match -173: ok 695 # number of heavy atoms match -173: ok 696 # number of heavy atoms match -173: ok 697 # number of heavy atoms match -173: ok 698 # number of heavy atoms match -173: ok 699 # number of heavy atoms match -173: ok 700 # number of heavy atoms match -173: ok 701 # number of heavy atoms match -173: ok 702 # number of heavy atoms match -173: ok 703 # number of heavy atoms match -173: ok 704 # number of heavy atoms match -173: ok 705 # number of heavy atoms match -173: ok 706 # number of heavy atoms match -173: ok 707 # number of heavy atoms match -173: ok 708 # number of heavy atoms match -173: ok 709 # number of heavy atoms match -173: ok 710 # number of heavy atoms match -173: ok 711 # number of heavy atoms match -173: ok 712 # number of heavy atoms match -173: ok 713 # number of heavy atoms match -173: ok 714 # number of heavy atoms match -173: ok 715 # number of heavy atoms match -173: ok 716 # number of heavy atoms match -173: ok 717 # number of heavy atoms match -173: ok 718 # number of heavy atoms match -173: ok 719 # number of heavy atoms match -173: ok 720 # number of heavy atoms match -173: ok 721 # number of heavy atoms match -173: ok 722 # number of heavy atoms match -173: ok 723 # number of heavy atoms match -173: ok 724 # number of heavy atoms match -173: ok 725 # number of heavy atoms match -173: ok 726 # number of heavy atoms match -173: ok 727 # number of heavy atoms match -173: ok 728 # number of heavy atoms match -173: ok 729 # number of heavy atoms match -173: ok 730 # number of heavy atoms match -173: ok 731 # number of heavy atoms match -173: ok 732 # number of heavy atoms match -173: ok 733 # number of heavy atoms match -173: ok 734 # number of heavy atoms match -173: ok 735 # number of heavy atoms match -173: ok 736 # number of heavy atoms match -173: ok 737 # number of heavy atoms match -173: ok 738 # number of heavy atoms match -173: ok 739 # number of heavy atoms match -173: ok 740 # number of heavy atoms match -173: ok 741 # number of heavy atoms match -173: ok 742 # number of heavy atoms match -173: ok 743 # number of heavy atoms match -173: ok 744 # number of heavy atoms match -173: ok 745 # number of heavy atoms match -173: ok 746 # number of heavy atoms match -173: ok 747 # number of heavy atoms match -173: ok 748 # number of heavy atoms match -173: ok 749 # number of heavy atoms match -173: ok 750 # number of heavy atoms match -173: ok 751 # number of heavy atoms match -173: ok 752 # number of heavy atoms match -173: ok 753 # number of heavy atoms match -173: ok 754 # number of heavy atoms match -173: ok 755 # number of heavy atoms match -173: ok 756 # number of heavy atoms match -173: ok 757 # number of heavy atoms match -173: ok 758 # number of heavy atoms match -173: ok 759 # number of heavy atoms match -173: ok 760 # number of heavy atoms match -173: ok 761 # number of heavy atoms match -173: ok 762 # number of heavy atoms match -173: ok 763 # number of heavy atoms match -173: ok 764 # number of heavy atoms match -173: ok 765 # number of heavy atoms match -173: ok 766 # number of heavy atoms match -173: ok 767 # number of heavy atoms match -173: ok 768 # number of heavy atoms match -173: ok 769 # number of heavy atoms match -173: ok 770 # number of heavy atoms match -173: ok 771 # number of heavy atoms match -173: ok 772 # number of heavy atoms match -173: ok 773 # number of heavy atoms match -173: ok 774 # number of heavy atoms match -173: ok 775 # number of heavy atoms match -173: ok 776 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qum_tag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qv4_qv4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwd_4am.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwe_gna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwg_g28.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwi_g20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qx8_ml2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qyk_npv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzr_s79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzs_250.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzz_emf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0u_m54.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0y_aly.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1n_epl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1p_dpj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2l_pb9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2w_4pg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3m_scx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3n_scz.sdf -178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) -178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) -178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) -178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) -178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) -178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) -178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) -178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) -178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) -178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) -178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) -178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) -178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) -178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) -178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) -178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) -178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) -178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) -178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) -178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) -178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) -178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) -178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) -178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) -178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) -178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) -178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) -178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) -178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) -178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) -178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) -178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) -178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) -178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) -178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) -178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) -178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3p_3sc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3q_5sc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r40_20e.sdf -177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) -177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) -177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) -177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01) -177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03) -177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00) -177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00) -177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00) -177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04) -177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13) -177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00) -177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03) -177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01) -177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00) -177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00) -177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03) -177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01) -177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02) -177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02) -177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00) -177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00) -177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00) -177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04) -177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11) -177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00) -177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00) -177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00) -177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01) -177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01) -177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00) -177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00) -177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00) -177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03) -177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02) -177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00) -177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01) -177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00) -177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00) -177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) -177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) -177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r4f_rie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r59_ph0.sdf -174: ok 263 # charge -174: ok 264 # charge -174: ok 265 # charge -174: ok 266 # charge -174: ok 267 # charge -174: ok 268 # charge -174: ok 269 # charge -174: ok 270 # charge -174: ok 271 # charge -174: ok 272 # charge -174: ok 273 # dipole -174: ok 274 # charge -174: ok 275 # charge -174: ok 276 # charge -174: ok 277 # charge -174: ok 278 # charge -174: ok 279 # charge -174: ok 280 # charge -174: ok 281 # charge -174: ok 282 # charge -174: ok 283 # charge -174: ok 284 # charge -174: ok 285 # charge -174: ok 286 # charge -174: ok 287 # charge -174: ok 288 # charge -174: ok 289 # charge -174: ok 290 # charge -174: ok 291 # charge -174: ok 292 # charge -174: ok 293 # charge -174: ok 294 # charge -174: ok 295 # charge -174: ok 296 # charge -174: ok 297 # charge -174: ok 298 # charge -174: ok 299 # charge -174: ok 300 # charge -174: ok 301 # charge -174: ok 302 # charge -174: ok 303 # charge -174: ok 304 # charge -174: ok 305 # charge -174: ok 306 # charge -174: ok 307 # charge -174: ok 308 # charge -174: ok 309 # charge -174: ok 310 # charge -174: ok 311 # charge -174: ok 312 # charge -174: ok 313 # charge -174: ok 314 # charge -174: ok 315 # charge -174: ok 316 # charge -174: ok 317 # charge -174: ok 318 # charge -174: ok 319 # charge -174: ok 320 # charge -174: ok 321 # charge -174: ok 322 # charge -174: ok 323 # charge -174: ok 324 # charge -174: ok 325 # charge -174: ok 326 # charge -174: ok 327 # charge -174: ok 328 # charge -174: ok 329 # charge -174: ok 330 # charge -174: ok 331 # charge -174: ok 332 # charge -174: ok 333 # charge -174: ok 334 # charge -174: ok 335 # charge -174: ok 336 # charge -174: ok 337 # charge -174: ok 338 # charge -174: ok 339 # charge -174: ok 340 # charge -174: ok 341 # charge -174: ok 342 # charge -174: ok 343 # charge -174: ok 344 # charge -174: ok 345 # charge -174: ok 346 # charge -174: ok 347 # charge -174: ok 348 # dipole -174: ok 349 # charge -174: ok 350 # charge -174: ok 351 # charge -174: ok 352 # charge -174: ok 353 # charge -174: ok 354 # charge -174: ok 355 # charge -174: ok 356 # charge -174: ok 357 # charge -174: ok 358 # charge -174: ok 359 # charge -174: ok 360 # charge -174: ok 361 # charge -174: ok 362 # charge -174: ok 363 # charge -174: ok 364 # charge -174: ok 365 # charge -174: ok 366 # charge -174: ok 367 # charge -174: ok 368 # charge -174: ok 369 # charge -174: ok 370 # charge -174: ok 371 # charge -174: ok 372 # charge -174: ok 373 # charge -174: ok 374 # charge -174: ok 375 # charge -174: ok 376 # charge -174: ok 377 # charge -174: ok 378 # charge -174: ok 379 # charge -174: ok 380 # charge -174: ok 381 # charge -174: ok 382 # charge -174: ok 383 # charge -174: ok 384 # charge -174: ok 385 # charge -174: ok 386 # charge -174: ok 387 # charge -174: ok 388 # charge -174: ok 389 # charge -174: ok 390 # charge -174: ok 391 # dipole -174: ok 392 # charge -174: ok 393 # charge -174: ok 394 # charge -174: ok 395 # charge -174: ok 396 # charge -174: ok 397 # charge -174: ok 398 # charge -174: ok 399 # charge -174: ok 400 # charge -174: ok 401 # charge -174: ok 402 # charge -174: ok 403 # charge -174: ok 404 # charge -174: ok 405 # charge -174: ok 406 # charge -174: ok 407 # charge -174: ok 408 # charge -174: ok 409 # charge -174: ok 410 # charge -174: ok 411 # charge -174: ok 412 # charge -174: ok 413 # charge -174: ok 414 # charge -174: ok 415 # charge -174: ok 416 # charge -174: ok 417 # charge -174: ok 418 # charge -174: ok 419 # charge -174: ok 420 # charge -174: ok 421 # charge -174: ok 422 # charge -174: ok 423 # charge -174: ok 424 # charge -174: ok 425 # charge -174: ok 426 # charge -174: ok 427 # charge -174: ok 428 # charge -174: ok 429 # dipole -174: ok 430 # charge -174: ok 431 # charge -174: ok 432 # charge -174: ok 433 # charge -174: ok 434 # charge -174: ok 435 # charge -174: ok 436 # charge -174: ok 437 # charge -174: ok 438 # charge -174: ok 439 # charge -174: ok 440 # charge -174: ok 441 # charge -174: ok 442 # charge -174: ok 443 # charge -174: ok 444 # charge -174: ok 445 # charge -174: ok 446 # charge -174: ok 447 # charge -174: ok 448 # charge -174: ok 449 # charge -174: ok 450 # charge -174: ok 451 # charge -174: ok 452 # charge -174: ok 453 # charge -174: ok 454 # charge -174: ok 455 # charge -174: ok 456 # charge -174: ok 457 # charge -174: ok 458 # charge -174: ok 459 # charge -174: ok 460 # charge -174: ok 461 # charge -174: ok 462 # charge -174: ok 463 # charge -174: ok 464 # charge -174: ok 465 # charge -174: ok 466 # charge -174: ok 467 # charge -174: ok 468 # charge -174: ok 469 # dipole -174: ok 470 # charge -174: ok 471 # charge -174: ok 472 # charge -174: ok 473 # charge -174: ok 474 # charge -174: ok 475 # charge -174: ok 476 # charge -174: ok 477 # charge -174: ok 478 # charge -174: ok 479 # charge -174: ok 480 # charge -174: ok 481 # charge -174: ok 482 # charge -174: ok 483 # charge -174: ok 484 # charge -174: ok 485 # charge -174: ok 486 # charge -174: ok 487 # charge -174: ok 488 # charge -174: ok 489 # charge -174: ok 490 # charge -174: ok 491 # charge -174: ok 492 # charge -174: ok 493 # charge -174: ok 494 # charge -174: ok 495 # charge -174: ok 496 # charge -174: ok 497 # charge -174: ok 498 # charge -174: ok 499 # charge -174: ok 500 # charge -174: ok 501 # charge -174: ok 502 # charge -174: ok 503 # dipole -174: ok 504 # charge -174: ok 505 # charge -174: ok 506 # charge -174: ok 507 # charge -174: ok 508 # charge -174: ok 509 # charge -174: ok 510 # charge -174: ok 511 # charge -174: ok 512 # charge -174: ok 513 # charge -174: ok 514 # charge -174: ok 515 # charge -174: ok 516 # charge -174: ok 517 # charge -174: ok 518 # charge -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r5n_rp5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r5q_1un.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r64_740.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r6w_llb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r6y_llc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r7b_253.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r8o_t5x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r8p_t6f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9c_grd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9k_sgi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9m_y11.sdf -177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) -177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) -177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) -177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00) -177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06) -177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00) -177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00) -177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06) -177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00) -177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00) -177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00) -177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05) -177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00) -177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00) -177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04) -177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00) -177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00) -177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00) -177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03) -177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00) -177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00) -177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08) -177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00) -177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00) -177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00) -177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06) -177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05) -177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04) -177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00) -177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00) -177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05) -177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01) -177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05) -177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00) -177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00) -177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24) -177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) -177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) -177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9n_y14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9o_y15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9s_255.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9s_tfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9w_23c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9x_wh6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rah_11p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rbe_zmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rch_243.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rcw_aai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdd_aic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdn_1pl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdt_2rd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2re8_gsu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rew_rew.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rf2_mrx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfh_23n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfn_am7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfs_am8.sdf -173: ok 777 # number of heavy atoms match -173: ok 778 # number of heavy atoms match -173: ok 779 # number of heavy atoms match -173: ok 780 # number of heavy atoms match -173: ok 781 # number of heavy atoms match -173: ok 782 # number of heavy atoms match -173: ok 783 # number of heavy atoms match -173: ok 784 # number of heavy atoms match -173: ok 785 # number of heavy atoms match -173: ok 786 # number of heavy atoms match -173: ok 787 # number of heavy atoms match -173: ok 788 # number of heavy atoms match -173: ok 789 # number of heavy atoms match -173: ok 790 # number of heavy atoms match -173: ok 791 # number of heavy atoms match -173: ok 792 # number of heavy atoms match -173: ok 793 # number of heavy atoms match -173: ok 794 # number of heavy atoms match -173: ok 795 # number of heavy atoms match -173: ok 796 # number of heavy atoms match -173: ok 797 # number of heavy atoms match -173: ok 798 # number of heavy atoms match -173: ok 799 # number of heavy atoms match -173: ok 800 # number of heavy atoms match -173: ok 801 # number of heavy atoms match -173: ok 802 # number of heavy atoms match -173: ok 803 # number of heavy atoms match -173: ok 804 # number of heavy atoms match -173: ok 805 # number of heavy atoms match -173: ok 806 # number of heavy atoms match -173: ok 807 # number of heavy atoms match -173: ok 808 # number of heavy atoms match -173: ok 809 # number of heavy atoms match -173: ok 810 # number of heavy atoms match -173: ok 811 # number of heavy atoms match -173: ok 812 # number of heavy atoms match -173: ok 813 # number of heavy atoms match -173: ok 814 # number of heavy atoms match -173: ok 815 # number of heavy atoms match -173: ok 816 # number of heavy atoms match -173: ok 817 # number of heavy atoms match -173: ok 818 # number of heavy atoms match -173: ok 819 # number of heavy atoms match -173: ok 820 # number of heavy atoms match -173: ok 821 # number of heavy atoms match -173: ok 822 # number of heavy atoms match -173: ok 823 # number of heavy atoms match -173: ok 824 # number of heavy atoms match -173: ok 825 # number of heavy atoms match -173: ok 826 # number of heavy atoms match -173: ok 827 # number of heavy atoms match -173: ok 828 # number of heavy atoms match -173: ok 829 # number of heavy atoms match -173: ok 830 # number of heavy atoms match -173: ok 831 # number of heavy atoms match -173: ok 832 # number of heavy atoms match -173: ok 833 # number of heavy atoms match -173: ok 834 # number of heavy atoms match -173: ok 835 # number of heavy atoms match -173: ok 836 # number of heavy atoms match -173: ok 837 # number of heavy atoms match -173: ok 838 # number of heavy atoms match -173: ok 839 # number of heavy atoms match -173: ok 840 # number of heavy atoms match -173: ok 841 # number of heavy atoms match -173: ok 842 # number of heavy atoms match -173: ok 843 # number of heavy atoms match -173: ok 844 # number of heavy atoms match -173: ok 845 # number of heavy atoms match -173: ok 846 # number of heavy atoms match -173: ok 847 # number of heavy atoms match -173: ok 848 # number of heavy atoms match -173: ok 849 # number of heavy atoms match -173: ok 850 # number of heavy atoms match -173: ok 851 # number of heavy atoms match -173: ok 852 # number of heavy atoms match -173: ok 853 # number of heavy atoms match -173: ok 854 # number of heavy atoms match -173: ok 855 # number of heavy atoms match -173: ok 856 # number of heavy atoms match -173: ok 857 # number of heavy atoms match -173: ok 858 # number of heavy atoms match -173: ok 859 # number of heavy atoms match -173: ok 860 # number of heavy atoms match -173: ok 861 # number of heavy atoms match -173: ok 862 # number of heavy atoms match -173: ok 863 # number of heavy atoms match -173: ok 864 # number of heavy atoms match -173: ok 865 # number of heavy atoms match -173: ok 866 # number of heavy atoms match -173: ok 867 # number of heavy atoms match -173: ok 868 # number of heavy atoms match -173: ok 869 # number of heavy atoms match -173: ok 870 # number of heavy atoms match -173: ok 871 # number of heavy atoms match -173: ok 872 # number of heavy atoms match -173: ok 873 # number of heavy atoms match -173: ok 874 # number of heavy atoms match -173: ok 875 # number of heavy atoms match -173: ok 876 # number of heavy atoms match -173: ok 877 # number of heavy atoms match -173: ok 878 # number of heavy atoms match -173: ok 879 # number of heavy atoms match -173: ok 880 # number of heavy atoms match -173: ok 881 # number of heavy atoms match -173: ok 882 # number of heavy atoms match -173: ok 883 # number of heavy atoms match -173: ok 884 # number of heavy atoms match -173: ok 885 # number of heavy atoms match -173: ok 886 # number of heavy atoms match -173: ok 887 # number of heavy atoms match -174: ok 519 # charge -174: ok 520 # charge -174: ok 521 # charge -174: ok 522 # charge -174: ok 523 # charge -174: ok 524 # charge -174: ok 525 # charge -174: ok 526 # charge -174: ok 527 # charge -174: ok 528 # charge -174: ok 529 # charge -174: ok 530 # charge -174: ok 531 # charge -174: ok 532 # charge -174: ok 533 # charge -174: ok 534 # charge -174: ok 535 # dipole -174: ok 536 # charge -174: ok 537 # charge -174: ok 538 # charge -174: ok 539 # charge -174: ok 540 # charge -174: ok 541 # charge -174: ok 542 # charge -174: ok 543 # charge -174: ok 544 # charge -174: ok 545 # charge -174: ok 546 # charge -174: ok 547 # charge -174: ok 548 # charge -174: ok 549 # charge -174: ok 550 # charge -174: ok 551 # charge -174: ok 552 # charge -174: ok 553 # charge -174: ok 554 # charge -174: ok 555 # charge -174: ok 556 # charge -174: ok 557 # charge -174: ok 558 # charge -174: ok 559 # charge -174: ok 560 # charge -174: ok 561 # charge -174: ok 562 # charge -174: ok 563 # dipole -174: ok 564 # charge -174: ok 565 # charge -174: ok 566 # charge -174: ok 567 # charge -174: ok 568 # charge -174: ok 569 # charge -174: ok 570 # charge -174: ok 571 # charge -174: ok 572 # charge -174: ok 573 # charge -174: ok 574 # charge -174: ok 575 # charge -174: ok 576 # charge -174: ok 577 # charge -174: ok 578 # charge -174: ok 579 # charge -174: ok 580 # charge -174: ok 581 # charge -174: ok 582 # charge -174: ok 583 # charge -174: ok 584 # charge -174: ok 585 # charge -174: ok 586 # charge -174: ok 587 # charge -174: ok 588 # charge -174: ok 589 # charge -174: ok 590 # charge -174: ok 591 # charge -174: ok 592 # charge -174: ok 593 # charge -174: ok 594 # charge -174: ok 595 # charge -174: ok 596 # charge -174: ok 597 # charge -174: ok 598 # charge -174: ok 599 # charge -174: ok 600 # charge -174: ok 601 # charge -174: ok 602 # charge -174: ok 603 # charge -174: ok 604 # charge -174: ok 605 # charge -174: ok 606 # charge -174: ok 607 # charge -174: ok 608 # charge -174: ok 609 # charge -174: ok 610 # charge -174: ok 611 # charge -174: ok 612 # charge -174: ok 613 # charge -174: ok 614 # charge -174: ok 615 # charge -174: ok 616 # charge -174: ok 617 # charge -174: ok 618 # charge -174: ok 619 # charge -174: ok 620 # charge -174: ok 621 # charge -174: ok 622 # charge -174: ok 623 # charge -174: ok 624 # charge -174: ok 625 # charge -174: ok 626 # charge -174: 1..626 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rg5_279.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rg6_287.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rgp_hyz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rgu_356.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhr_emo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rht_c1e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhu_mly.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhw_c0e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhy_mlz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ria_289.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rib_gmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rid_291.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rie_293.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rip_34q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rj4_ad7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rjp_886.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rkd_3pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rke_sat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rki_tt1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rl5_2rl.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) -177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) -177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05) -177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03) -177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06) -177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00) -177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00) -177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61) -177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56) -177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01) -177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00) -177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00) -177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13) -177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03) -177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03) -177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00) -177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00) -177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25) -177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21) -177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04) -177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00) -177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00) -177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10) -177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28) -177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00) -177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00) -177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00) -177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16) -177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16) -177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01) -177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) -177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) -178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) -178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) -178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) -178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) -178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) -178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) -178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) -178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) -178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) -178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) -178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) -178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) -178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) -178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) -178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) -178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) -178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) -178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) -178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) -178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) -178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) -178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) -178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) -178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) -178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) -178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) -178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) -178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) -178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) -178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) -178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) -178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) -178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) -178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) -178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) -178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) -178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) -178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) -178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) -178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) -178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) -178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) -178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) -178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) -168/229 Test #174: test_charge_mmff94_1 ............. Passed 1.27 sec -test 180 - Start 180: test_ffmmff94_2 - -180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" -180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -180: Environment variables: -180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -180: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2roy_p28.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2sli_skd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tcl_ro4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tct_ctc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tdt_npi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tmn_0fa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tys_plt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2upj_u02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2usn_in8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uue_mtz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uuh_lmu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uuo_lk3.sdf -173: ok 888 # number of heavy atoms match -173: ok 889 # number of heavy atoms match -173: ok 890 # number of heavy atoms match -173: ok 891 # number of heavy atoms match -173: ok 892 # number of heavy atoms match -173: ok 893 # number of heavy atoms match -173: ok 894 # number of heavy atoms match -173: ok 895 # number of heavy atoms match -173: ok 896 # number of heavy atoms match -173: ok 897 # number of heavy atoms match -173: ok 898 # number of heavy atoms match -173: ok 899 # number of heavy atoms match -173: ok 900 # number of heavy atoms match -173: ok 901 # number of heavy atoms match -173: ok 902 # number of heavy atoms match -173: ok 903 # number of heavy atoms match -173: ok 904 # number of heavy atoms match -173: ok 905 # number of heavy atoms match -173: ok 906 # number of heavy atoms match -173: ok 907 # number of heavy atoms match -173: ok 908 # number of heavy atoms match -173: ok 909 # number of heavy atoms match -173: ok 910 # number of heavy atoms match -173: ok 911 # number of heavy atoms match -173: ok 912 # number of heavy atoms match -173: ok 913 # number of heavy atoms match -173: ok 914 # number of heavy atoms match -173: ok 915 # number of heavy atoms match -173: ok 916 # number of heavy atoms match -173: ok 917 # number of heavy atoms match -173: ok 918 # number of heavy atoms match -173: ok 919 # number of heavy atoms match -173: ok 920 # number of heavy atoms match -173: ok 921 # number of heavy atoms match -173: ok 922 # number of heavy atoms match -173: ok 923 # number of heavy atoms match -173: ok 924 # number of heavy atoms match -173: ok 925 # number of heavy atoms match -173: ok 926 # number of heavy atoms match -173: ok 927 # number of heavy atoms match -173: ok 928 # number of heavy atoms match -173: ok 929 # number of heavy atoms match -173: ok 930 # number of heavy atoms match -173: ok 931 # number of heavy atoms match -173: ok 932 # number of heavy atoms match -173: ok 933 # number of heavy atoms match -173: ok 934 # number of heavy atoms match -173: ok 935 # number of heavy atoms match -173: ok 936 # number of heavy atoms match -173: ok 937 # number of heavy atoms match -173: ok 938 # number of heavy atoms match -173: ok 939 # number of heavy atoms match -173: ok 940 # number of heavy atoms match -173: ok 941 # number of heavy atoms match -173: ok 942 # number of heavy atoms match -173: ok 943 # number of heavy atoms match -173: ok 944 # number of heavy atoms match -173: ok 945 # number of heavy atoms match -173: ok 946 # number of heavy atoms match -173: ok 947 # number of heavy atoms match -173: ok 948 # number of heavy atoms match -173: ok 949 # number of heavy atoms match -173: ok 950 # number of heavy atoms match -173: ok 951 # number of heavy atoms match -173: ok 952 # number of heavy atoms match -173: ok 953 # number of heavy atoms match -173: ok 954 # number of heavy atoms match -173: ok 955 # number of heavy atoms match -173: ok 956 # number of heavy atoms match -173: ok 957 # number of heavy atoms match -173: ok 958 # number of heavy atoms match -173: ok 959 # number of heavy atoms match -173: ok 960 # number of heavy atoms match -173: ok 961 # number of heavy atoms match -173: ok 962 # number of heavy atoms match -173: ok 963 # number of heavy atoms match -173: ok 964 # number of heavy atoms match -173: ok 965 # number of heavy atoms match -173: ok 966 # number of heavy atoms match -173: ok 967 # number of heavy atoms match -173: ok 968 # number of heavy atoms match -173: ok 969 # number of heavy atoms match -173: ok 970 # number of heavy atoms match -173: ok 971 # number of heavy atoms match -173: ok 972 # number of heavy atoms match -173: ok 973 # number of heavy atoms match -173: ok 974 # number of heavy atoms match -173: ok 975 # number of heavy atoms match -173: ok 976 # number of heavy atoms match -173: ok 977 # number of heavy atoms match -173: ok 978 # number of heavy atoms match -173: ok 979 # number of heavy atoms match -173: ok 980 # number of heavy atoms match -173: ok 981 # number of heavy atoms match -173: ok 982 # number of heavy atoms match -173: ok 983 # number of heavy atoms match -173: ok 984 # number of heavy atoms match -173: ok 985 # number of heavy atoms match -173: ok 986 # number of heavy atoms match -173: ok 987 # number of heavy atoms match -173: ok 988 # number of heavy atoms match -173: ok 989 # number of heavy atoms match -173: ok 990 # number of heavy atoms match -173: ok 991 # number of heavy atoms match -173: ok 992 # number of heavy atoms match -173: ok 993 # number of heavy atoms match -173: ok 994 # number of heavy atoms match -173: ok 995 # number of heavy atoms match -173: ok 996 # number of heavy atoms match -173: ok 997 # number of heavy atoms match -173: ok 998 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uup_lk4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uv5_amz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uvy_gvi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uvz_gvj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw0_gvk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw4_l15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw5_gvn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw7_gvp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw8_gvq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwd_2gg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwl_895.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwo_701.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwp_894.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uxi_g50.sdf -180: # Testing MMFF94 Force Field... -179: ok 1 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uxn_fda.sdf -177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) -177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) -177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) -177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00) -177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00) -177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12) -177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07) -177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04) -177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00) -177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00) -177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56) -177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11) -177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03) -177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00) -177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00) -177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06) -177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06) -177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06) -177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00) -177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00) -177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07) -177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07) -177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02) -177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00) -177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00) -177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02) -177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05) -177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01) -177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00) -177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00) -177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) -177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) -177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uy3_h33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uy5_h35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uyi_k02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uym_k03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzl_c94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzt_ss3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzv_ss5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzw_ss4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v00_v15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v0i_ud1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v0z_c41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v10_c61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v11_c80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v12_c39.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v13_c40.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v16_c47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2a_13p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2q_nvg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2v_v12.sdf -178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) -178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) -178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) -178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) -178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) -178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) -178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) -178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) -178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) -178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) -178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) -178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) -178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) -178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) -178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) -178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) -178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) -178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) -178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) -178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) -178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) -178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) -178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) -178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) -178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) -178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) -178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) -178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) -178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) -178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) -178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) -178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) -178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) -178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) -178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) -178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) -178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) -178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) -178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2z_cdm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3e_nnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3h_i25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3i_xx6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3o_i26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3r_xx7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v42_nds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v5x_v5x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v5z_sag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v77_pay.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v7m_dte.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v7v_5fd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v91_s55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v9c_mre.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vag_v25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vaq_vaw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2var_kdf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vau_v20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vba_p4t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbb_vaz.sdf -177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) -177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00) -177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16) -177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13) -177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01) -177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00) -177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00) -177: 64 ( 3.493, 9.960, 4.207) ( nan, nan, nan) ( nan, nan, nan) -177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05) -177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09) -177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) -177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00) -177: 65 (-32.705, 0.634, 27.276) ( nan, nan, nan) ( nan, nan, nan) -177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02) -177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01) -177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) -177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00) -177: ok 14 # gradients -177: ok 15 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02) -177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03) -177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00) -177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00) -177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00) -177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02) -177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01) -177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01) -177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00) -177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00) -177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) -177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) -177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbd_v10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbp_vb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vc2_180.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vce_tc7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcg_s17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vci_2gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcj_2eq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcm_m11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcq_d25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcw_zza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcx_d26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcz_vc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd0_d27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd1_d28.sdf -177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) -177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00) -177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00) -177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00) -177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00) -177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00) -177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00) -177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01) -177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01) -177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00) -177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00) -177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00) -177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00) -177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00) -177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00) -177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00) -177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00) -177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01) -177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00) -177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00) -177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00) -177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00) -177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02) -177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00) -177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00) -177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00) -177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00) -177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09) -177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00) -177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00) -177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00) -177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00) -177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01) -177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00) -177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00) -177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00) -177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00) -177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16) -177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25) -177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11) -177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00) -177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00) -177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01) -177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00) -177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01) -177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00) -177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00) -177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08) -177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00) -177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00) -177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00) -177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00) -177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02) -177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04) -177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01) -177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00) -177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00) -177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03) -177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16) -177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00) -177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00) -177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00) -177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd4_p21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd5_bi8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vdm_agg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ve1_w2x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veg_pmm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vek_asf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veu_iz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vev_iz2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vew_iz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vex_iz4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vey_iz5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vf3_gvs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vf5_glp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vft_sor.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg2_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg5_nnc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg6_nnb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg7_nni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgc_v35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgk_rez.sdf -177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04) -177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00) -177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00) -177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00) -177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01) -177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01) -177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00) -177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00) -177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00) -177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00) -177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01) -177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00) -177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00) -177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00) -177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01) -177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02) -177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00) -177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00) -177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02) -177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02) -177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00) -177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00) -177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16) -177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02) -177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00) -177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00) -177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) -177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) -177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgo_ad5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgp_ad6.sdf -178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) -178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) -178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) -178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) -178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) -178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) -178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) -178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) -178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) -178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) -178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) -178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) -178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) -178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) -178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) -178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) -178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) -178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) -178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) -178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) -178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) -178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) -178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) -178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) -178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) -178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) -178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) -178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) -178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) -178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) -178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vh0_gsi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vh6_gsv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vi0_vam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vi5_y19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vin_505.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vio_l1o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vip_l1r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viq_d55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viv_vg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viw_d56.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vj8_ha2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vkf_cf2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vkg_cf4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vku_dbe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vle_dzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vlh_pm9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vn0_tdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnp_ded.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnt_qgg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnw_m01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vny_m02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo0_m03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo3_m04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo6_m05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpn_4cs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpo_6cs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpp_geo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpr_tdc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vq5_hba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vqo_tfg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vqv_ha3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vrj_ncw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vrx_447.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vsu_v55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vtd_lkm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vte_ik4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vu1_opi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vu2_pn5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vuk_p83.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vur_yx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vv9_im9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvc_lzf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvn_nht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvo_a6p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvp_r52.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvq_r10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvt_i24.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvu_h22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvv_h21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vw5_bc6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwc_bc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwl_lzh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwn_h25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwo_lzg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwu_7x1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwv_7x3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vww_7x2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwx_7x4.sdf -178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) -178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) -178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) -178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) -178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) -178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) -178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) -178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) -178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) -178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) -178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) -178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) -178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) -178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) -178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) -178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) -178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) -178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) -178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) -178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) -178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) -178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) -178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) -178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) -178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) -178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) -178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) -178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) -178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) -178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) -178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwy_7x5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwz_7x6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vx0_7x7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vx1_7x8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vyp_rh9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vz7_pxi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzm_nrb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzq_unf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzs_gcs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzt_pnj.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w05_frt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w06_frv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w08_tpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w09_cm9.sdf -178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) -178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) -178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) -178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) -178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) -178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) -178: ok 14 # gradients -178: ok 15 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) -178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) -178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) -178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) -178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) -178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) -178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) -178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) -178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) -178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) -178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) -178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) -178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) -178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) -178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) -178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) -178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) -178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) -178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) -178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) -178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) -178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) -178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) -178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) -178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) -178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) -178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) -178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) -178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) -178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) -178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) -178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) -178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) -178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) -178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) -178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) -178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) -178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) -178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) -178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) -178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) -178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) -178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) -178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) -178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) -178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) -178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) -178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) -178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) -178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) -178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) -178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) -178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) -178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) -178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) -178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) -178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) -178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) -178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) -178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) -178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) -178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) -178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) -178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) -178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) -178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) -178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) -178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) -178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0a_cii.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0b_cmw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0j_zat.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0u_c7c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0v_lzr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0w_lzs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w15_wr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w17_i19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1c_l0c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1e_l0e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1f_l0f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1g_l0g.sdf -178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) -178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) -178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) -178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) -178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) -178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) -178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) -178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) -178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) -178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) -178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) -178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) -178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) -178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) -178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) -178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) -178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) -178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) -178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) -178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) -178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) -178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) -178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) -178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) -178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) -178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) -178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) -178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) -178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) -178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) -178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) -178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) -178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) -178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) -178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) -178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) -178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) -178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1i_l0i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w26_riv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w3b_vg9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w3l_dro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w4i_vga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w4x_stz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w5p_cl8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w5u_ic3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w66_hq6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w67_f34.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w6c_bm4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w75_n8e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w7x_d1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w8y_ndr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w93_py0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w98_p1z.sdf -180: ok 1 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : cudpas.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wa3_a29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wa4_069.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2waj_snb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wb5_vgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wbb_ro3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wbd_ro5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wc3_am3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wc4_amf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wc5_bom.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wca_np6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcg_mt5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wch_b7m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcj_m21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcl_b8m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wcm_b9m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wd1_zzy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wd2_ms5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wd3_ms4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wea_pp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2web_pp4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wec_pp5.sdf -173: ok 999 # number of heavy atoms match -173: ok 1000 # number of heavy atoms match -173: ok 1001 # number of heavy atoms match -173: ok 1002 # number of heavy atoms match -173: ok 1003 # number of heavy atoms match -173: ok 1004 # number of heavy atoms match -173: ok 1005 # number of heavy atoms match -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wel_k88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wex_gym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wf7_g7p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wf8_g1p.sdf -169/229 Test #173: test_cansmi_1 .................... Passed 2.26 sec -test 181 - Start 181: test_ffmmff94_3 - -181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" -181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -181: Environment variables: -181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -181: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wge_tlm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wh8_ii2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whf_ii4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whi_1az.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2who_vgi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whq_hi6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whr_k27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2whw_1d4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi5_zz5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi7_2kl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi9_1d2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wj6_zz8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wjp_d17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wk6_iur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wka_p89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wkm_pfy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wks_cb6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wls_x13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm3_nfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm4_vgj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wmd_zz0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wnz_2op.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo8_077.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo9_023.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo9_068.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2woa_576.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wog_zzd.sdf -181: # Testing MMFF94 Force Field... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wom_zze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wos_6an.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wot_zzg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wou_zzf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wp5_wp5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wp6_wp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpa_889.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpb_zzi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpc_wp7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpe_wpe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpf_wpf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wqb_qq1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wqo_vgk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wr6_odt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wrm_qq3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wsx_nm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtc_vgm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtd_zzk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wti_wti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtj_wtj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wu1_fgs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wu4_hbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wue_kek.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wuf_kem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wv8_vgn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wvg_tpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wwj_y28.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wx9_nge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxb_dtu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxd_e18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxg_zzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxh_zzo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxi_s30.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxj_rw3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxk_rw4.sdf -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) -177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00) -177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03) -177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02) -177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00) -177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01) -177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02) -177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00) -177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00) -177: ok 16 # gradients -177: ok 17 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05) -177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09) -177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09) -177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) -177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 5 (-127.758, 175.179, -201.805) (-127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, 167.839, -204.493) (-105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, 0.417, 0.081) ( -0.030, 0.425, 0.086) ( 0.03, 0.36, 0.04) -177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, 6.864, 2.694) (-22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 6 (-127.758, -175.256, -201.805) (-127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, -167.895, -204.493) (-105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, -0.434, 0.081) ( -0.030, -0.425, 0.086) ( 0.03, 0.38, 0.04) -177: torsion ( 0.072, -0.062, -0.086) ( 0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, -6.865, 2.694) (-22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 7 (-280.461, 79.113, -45.579) (-280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, 65.096, -61.045) (-269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, 0.172, -0.097) ( 0.379, 0.180, -0.092) ( 0.27, 0.15, 0.05) -177: torsion ( 0.076, 0.077, 0.128) ( 0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, 13.768, 15.435) (-11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 8 (-280.461, -79.182, -45.579) (-280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, -65.145, -61.045) (-269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, -0.189, -0.097) ( 0.379, -0.180, -0.092) ( 0.27, 0.16, 0.05) -177: torsion ( 0.076, -0.079, 0.128) ( 0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, -13.769, 15.435) (-11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, -0.092, 0.023) ( 0.425, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxm_zzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxn_dln.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxo_zzp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxq_zzq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxv_wxv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wyc_3la.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wyg_461.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wyp_kdn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wz0_zzt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wz6_zo0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wzd_3pg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wzi_5fn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x05_x05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x09_x09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0h_14t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0u_x0u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0v_x0v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0w_x0w.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, 0.372, 0.172) ( 0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) -177: torsion ( -0.134, 0.076, 0.077) ( -0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.435, -11.087, 13.768) (-15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 12 (175.179, -201.805, 127.701) (175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, -204.493, 105.488) (167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, 0.081, 0.023) ( 0.425, 0.086, 0.030) ( 0.36, 0.04, 0.02) -177: torsion ( 0.059, -0.086, -0.075) ( 0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, 2.694, 22.265) ( 6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 13 (201.756, -127.758, -175.256) (201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, -105.528, -167.895) (204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, -0.037, -0.434) ( -0.086, -0.030, -0.425) ( 0.05, 0.03, 0.38) -177: torsion ( 0.081, 0.072, -0.062) ( 0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, -22.266, -6.865) ( -2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 14 (-79.182, 45.542, -280.461) (-79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, 61.024, -269.822) (-65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, 0.087, 0.372) ( -0.180, 0.092, 0.379) ( 0.16, 0.05, 0.27) -177: torsion ( -0.079, -0.134, 0.076) ( -0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, -15.435, -11.087) (-13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 15 (201.756, -127.758, 175.179) (201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, -105.528, 167.839) (204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, -0.037, 0.417) ( -0.086, -0.030, 0.425) ( 0.05, 0.03, 0.36) -177: torsion ( 0.081, 0.072, 0.059) ( 0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 16 (-252.054, 153.584, -0.039) (-252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (-231.402, 164.441, -0.027) (-231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( -0.078, 0.245, -0.010) ( -0.070, 0.248, 0.000) ( 0.06, 0.08, 0.01) -177: torsion ( 0.027, 0.087, -0.001) ( 0.028, 0.091, -0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0y_x0t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x15_x15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1e_x1e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1h_x1h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2k_x2k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2l_x2l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2m_x2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2r_x2o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2w_x2w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x38_ic8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x39_x39.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x3t_gyv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x4f_16x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x4z_x4z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x5o_vsv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x68_cte.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6d_x6d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6e_ym4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6o_2tc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7c_kz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7d_egb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7e_x7e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7f_824.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7g_pvb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7h_pfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7s_wzc.sdf -177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) -177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02) -177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28) -177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27) -177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01) -177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04) -177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02) -177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) -177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05) -177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) -178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) -178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) -178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) -178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) -178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) -178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) -178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) -178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) -178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) -178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 16 # gradients -178: ok 17 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) -178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) -178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) -178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) -178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7t_wzb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7u_wza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x90_eal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x92_x92.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x93_x93.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x94_x94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x95_x95.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x97_rx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x9e_sve.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x9f_x9f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xa4_az5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xae_2xa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xb5_i7t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xb8_xnw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xba_571.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbj_xbj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbl_m7p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbv_xbv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbw_455.sdf -177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 24 (-45.579, -280.461, 79.113) (-45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, -269.822, 65.096) (-61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, 0.372, 0.172) ( -0.092, 0.379, 0.180) ( 0.05, 0.27, 0.15) -177: torsion ( 0.128, 0.076, 0.077) ( 0.131, 0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, -11.087, 13.768) ( 15.435, -11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 25 (-79.182, -45.579, -280.461) (-79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, -61.045, -269.822) (-65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, -0.097, 0.372) ( -0.180, -0.092, 0.379) ( 0.16, 0.05, 0.27) -177: torsion ( -0.079, 0.128, 0.076) ( -0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, 15.435, -11.087) (-13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 26 (-175.256, -201.805, 127.701) (-175.217, -201.780, 127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, -204.493, 105.488) (-167.867, -204.477, 105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, 0.081, 0.023) ( -0.425, 0.086, 0.030) ( 0.38, 0.04, 0.02) -177: torsion ( -0.062, -0.086, -0.075) ( -0.061, -0.083, -0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, 2.694, 22.265) ( -6.864, 2.694, 22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 27 (201.756, 127.701, 175.179) (201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (204.461, 105.488, 167.839) (204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( -0.092, 0.023, 0.417) ( -0.086, 0.030, 0.425) ( 0.05, 0.02, 0.36) -177: torsion ( 0.081, -0.075, 0.059) ( 0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.694, 22.265, 6.864) ( -2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 28 (-252.054, -153.609, -0.039) (-252.014, -153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (-231.402, -164.452, -0.027) (-231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( -0.078, -0.251, -0.010) ( -0.070, -0.248, 0.000) ( 0.06, 0.09, 0.01) -177: torsion ( 0.027, -0.095, -0.001) ( 0.028, -0.091, 0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.602, 11.189, -0.001) (-20.601, 11.189, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 29 ( 79.113, -45.579, -280.461) ( 79.148, -45.561, -280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, -61.045, -269.822) ( 65.121, -61.035, -269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, -0.097, 0.372) ( 0.180, -0.092, 0.379) ( 0.15, 0.05, 0.27) -177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbx_rr8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xc3_rt8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xca_dgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xcf_bbq.sdf -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) -177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( 0.062, 0.245, -0.010) ( 0.070, 0.248, 0.000) ( 0.05, 0.08, 0.01) -177: torsion ( -0.029, 0.087, -0.001) ( -0.028, 0.091, 0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.601, -11.189, -0.001) ( 20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 31 (153.584, -0.039, -252.054) (153.597, -0.000, -252.014) ( 0.01, 0.15, 0.02) -177: bond (164.441, -0.027, -231.402) (164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01) -177: angle ( 0.245, -0.010, -0.078) ( 0.248, 0.000, -0.070) ( 0.08, 0.01, 0.06) -177: torsion ( 0.087, -0.001, 0.027) ( 0.091, -0.000, 0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.189, -0.001, -20.602) (-11.189, -0.000, -20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 32 (-45.579, 280.385, 79.113) (-45.561, 280.423, 79.148) ( 0.04, 0.01, 0.04) -177: bond (-61.045, 269.764, 65.096) (-61.035, 269.793, 65.121) ( 0.02, 0.01, 0.04) -177: angle ( -0.097, -0.386, 0.172) ( -0.092, -0.379, 0.180) ( 0.05, 0.28, 0.15) -177: torsion ( 0.128, -0.078, 0.077) ( 0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.435, 11.087, 13.768) ( 15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 33 (-79.182, -45.579, 280.385) (-79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond (-65.145, -61.045, 269.764) (-65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( -0.189, -0.097, -0.386) ( -0.180, -0.092, -0.379) ( 0.16, 0.05, 0.28) -177: torsion ( -0.079, 0.128, -0.078) ( -0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.769, 15.435, 11.087) (-13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 34 (251.973, -153.609, -0.039) (252.014, -153.597, -0.000) ( 0.02, 0.01, 0.15) -177: bond (231.339, -164.452, -0.027) (231.370, -164.446, 0.000) ( 0.01, 0.00, 0.07) -177: angle ( 0.062, -0.251, -0.010) ( 0.070, -0.248, 0.000) ( 0.05, 0.09, 0.01) -177: torsion ( -0.029, -0.095, -0.001) ( -0.028, -0.091, -0.000) ( 0.00, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.601, 11.189, -0.001) ( 20.601, 11.189, -0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 35 (-201.805, 127.701, -175.256) (-201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, 105.488, -167.895) (-204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, 0.023, -0.434) ( 0.086, 0.030, -0.425) ( 0.04, 0.02, 0.38) -177: torsion ( -0.086, -0.075, -0.062) ( -0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xch_ckg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xck_mh4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xd6_xd6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xd9_xd9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xda_jps.sdf -178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) -178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) -178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) -178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) -178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) -178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) -178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) -178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xe2_oes.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xef_ar8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xeg_ci9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xei_ark.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xej_okd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg4_xc2.sdf -181: ok 1 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) -177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, 22.265, 6.864) ( 2.694, 22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 37 (-153.609, -0.039, 251.973) (-153.597, -0.000, 252.014) ( 0.01, 0.15, 0.02) -177: bond (-164.452, -0.027, 231.339) (-164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01) -177: angle ( -0.251, -0.010, 0.062) ( -0.248, 0.000, 0.070) ( 0.09, 0.01, 0.05) -177: torsion ( -0.095, -0.001, -0.029) ( -0.091, -0.000, -0.028) ( 0.03, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.189, -0.001, 20.601) ( 11.189, -0.000, 20.601) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 38 (-201.805, -127.758, -175.256) (-201.780, -127.730, -175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, -105.528, -167.895) (-204.477, -105.508, -167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, -0.037, -0.434) ( 0.086, -0.030, -0.425) ( 0.04, 0.03, 0.38) -177: torsion ( -0.086, 0.072, -0.062) ( -0.083, 0.074, -0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, -22.266, -6.865) ( 2.694, -22.266, -6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 39 (-201.805, -127.758, 175.179) (-201.780, -127.730, 175.217) ( 0.01, 0.02, 0.02) -177: bond (-204.493, -105.528, 167.839) (-204.477, -105.508, 167.867) ( 0.01, 0.02, 0.02) -177: angle ( 0.081, -0.037, 0.417) ( 0.086, -0.030, 0.425) ( 0.04, 0.03, 0.36) -177: torsion ( -0.086, 0.072, 0.059) ( -0.083, 0.074, 0.061) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.694, -22.266, 6.864) ( 2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 40 ( 79.113, -45.579, 280.385) ( 79.148, -45.561, 280.423) ( 0.04, 0.04, 0.01) -177: bond ( 65.096, -61.045, 269.764) ( 65.121, -61.035, 269.793) ( 0.04, 0.02, 0.01) -177: angle ( 0.172, -0.097, -0.386) ( 0.180, -0.092, -0.379) ( 0.15, 0.05, 0.28) -177: torsion ( 0.077, 0.128, -0.078) ( 0.078, 0.131, -0.077) ( 0.01, 0.04, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.768, 15.435, 11.087) ( 13.769, 15.435, 11.087) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 41 (-175.256, -201.805, -127.758) (-175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (-167.895, -204.493, -105.528) (-167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( -0.434, 0.081, -0.037) ( -0.425, 0.086, -0.030) ( 0.38, 0.04, 0.03) -177: torsion ( -0.062, -0.086, 0.072) ( -0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.865, 2.694, -22.266) ( -6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 42 (-280.461, 79.113, 45.542) (-280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) -177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xh5_x37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xhm_k26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xhr_c0p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xi4_aft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xir_00j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xj1_xj1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xj2_985.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xj7_gc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xjx_xjx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk3_xk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk4_ol2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk6_eqh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk7_30e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk8_5r1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk9_xk9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkc_4vq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkd_t3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xke_wi2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkf_bx1.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03) -177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04) -177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04) -177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, 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0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08) -177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 20.601, -11.189) ( -0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp5_4ff.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp6_4g2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp7_4f8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp8_4fy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp9_4g8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpa_4g5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpb_4ge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpc_051.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpk_z0m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xpw_otc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xqj_vx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xru_400.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xsh_dc5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xsi_9ne.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xtu_bng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xtv_mc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xu3_xu3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xud_dme.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xuf_tz4.sdf -177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) -177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) -177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) -177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05) -177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02) -177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02) -177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03) -177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05) -177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04) -177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02) -177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05) -177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01) -177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00) -177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08) -177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00) -177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: ok 18 # gradients -177: ok 19 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29) -177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06) -177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02) -177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00) -177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00) -177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04) -177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02) -177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01) -177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00) -177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00) -177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23) -177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01) -177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10) -177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00) -177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00) -177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19) -177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01) -177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00) -177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01) -177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00) -177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01) -177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01) -177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00) -177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00) -177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00) -177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42) -177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02) -177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12) -177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00) -177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00) -177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22) -177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05) -177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00) -177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00) -177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00) -177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04) -177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01) -177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00) -177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00) -177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00) -177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06) -177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03) -177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23) -177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00) -177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00) -177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11) -177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11) -177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00) -177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00) -177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00) -177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09) -177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05) -177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01) -177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00) -177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00) -177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60) -177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64) -177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47) -177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00) -177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00) -177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87) -177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03) -177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57) -177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) -177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xuj_tz5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xv1_eca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvd_as6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvn_kls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvq_9ds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvu_9dn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvw_9nr.sdf -177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) -177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) -177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) -177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00) -177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00) -177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03) -177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01) -177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00) -177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00) -177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00) -177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15) -177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00) -177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00) -177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00) -177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19) -177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21) -177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00) -177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00) -177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12) -177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14) -177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00) -177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00) -177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14) -177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15) -177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00) -177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00) -177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07) -177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xw0_9nf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xw1_9nv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xwd_lgs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xwo_slm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx2_13c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx3_tae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx4_13i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx5_13n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xya_7l4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xyd_3es.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xyj_wlm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xyu_q9g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xyw_08s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xyx_z00.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xzg_vh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xzi_kdm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xzj_kfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y00_y00.sdf -178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) -178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) -178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) -178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, 4.757) ( -0.499, -0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) -178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) -178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) -178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) -178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y02_whj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y04_68h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y0j_axc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1d_34f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1o_t26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1w_849.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1x_845.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2b_mhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2f_yi1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2v_me2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y37_a54.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y3i_la8.sdf -177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00) -177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00) -177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08) -177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10) -177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00) -177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00) -177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07) -177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09) -177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00) -177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00) -177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04) -177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04) -177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00) -177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00) -177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16) -177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16) -177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00) -177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00) -177: ok 20 # gradients -177: ok 21 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11) -177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21) -177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08) -177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00) -177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) -177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) -177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) -177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) -177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.943, 1.510, -15.520) (-17.943, 1.511, -15.520) ( 0.00, 0.00, 0.00) -177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00) -177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07) -177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09) -177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02) -177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.262, 7.953, -11.544) ( -9.262, 7.953, -11.543) ( 0.00, 0.01, 0.00) -177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00) -177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06) -177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11) -177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02) -177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00) -177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00) -177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07) -177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13) -177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01) -177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00) -177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00) -177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21) -177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02) -177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03) -177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00) -177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00) -177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33) -177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63) -177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15) -177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00) -177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00) -177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05) -177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06) -177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) -177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y41_ipm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5f_xwg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5g_fjd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5h_y5h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5k_ycu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5l_ro8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y60_m8f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y66_n04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y67_n21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y68_t04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y6c_tqi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y6d_tqj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y6f_m9f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y76_cb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y77_cb8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y7x_mza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y7z_c0z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y81_931.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y88_2er.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y91_98j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yac_937.sdf -177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) -177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) -177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) -177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06) -177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04) -177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00) -177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00) -177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09) -177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18) -177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03) -177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00) -177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00) -177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75) -177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13) -177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04) -177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00) -177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00) -177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11) -177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08) -177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01) -177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00) -177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00) -177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09) -177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07) -177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08) -177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00) -177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00) -177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39) -177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05) -177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02) -177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) -177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) -177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) -178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) -178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) -178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) -178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) -178: torsion ( 0.048, -0.001, 0.015) ( 0.050, 0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) -178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) -178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yak_osv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yb9_ha0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybs_s2g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybt_dw0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybu_cx9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yc3_mw5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yca_zm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycf_ycf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycm_30a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycn_p61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycq_upx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycr_hcw.sdf -177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) -177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) -177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.677, -13.640, 11.362) ( 7.677, -13.639, 11.362) ( 0.00, 0.00, 0.00) -177: electro ( -0.032, 0.235, -0.211) ( -0.032, 0.235, -0.211) ( 0.00, 0.00, 0.00) -177: 16 ( 31.729, -35.552, 15.159) ( 31.757, -35.525, 15.186) ( 0.09, 0.07, 0.17) -177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07) -177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02) -177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00) -177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00) -177: 17 ( 6.118, -32.326, -49.852) ( 6.145, -32.298, -49.826) ( 0.43, 0.09, 0.05) -177: bond (-11.675, -75.819, 2.896) (-11.658, -75.800, 2.913) ( 0.14, 0.02, 0.61) -177: angle ( 12.832, 40.812, -50.366) ( 12.841, 40.821, -50.358) ( 0.07, 0.02, 0.02) -177: torsion ( 1.947, 1.741, -2.677) ( 1.947, 1.741, -2.677) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.215, 1.061, 0.274) ( 3.216, 1.061, 0.274) ( 0.00, 0.00, 0.00) -177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00) -177: 18 (-33.161, 52.536, 15.536) (-33.134, 52.563, 15.562) ( 0.08, 0.05, 0.17) -177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92) -177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06) -177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00) -177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00) -177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17) -177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08) -177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04) -177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00) -177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00) -177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07) -177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45) -177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03) -177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00) -177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00) -177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) -177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) -177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycs_nxp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yct_9po.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yct_pli.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycw_cau.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycz_i32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydf_io3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydi_ydi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydj_ydj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydk_ydk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydm_slc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydu_79w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydv_nec.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydw_wsh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ye9_2d4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yek_eam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yfe_yfe.sdf -178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) -178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, -0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) -178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) -178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) -178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) -178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) -178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) -178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) -178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yfj_1it.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yfl_dc4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yg2_s1p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yid_td7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yig_5el.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yiq_yiq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yir_yir.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yit_yit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yix_yix.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yiy_yiy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yjd_yjd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ykb_ykb.sdf -177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) -177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00) -177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05) -177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07) -177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01) -177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00) -177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00) -177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04) -177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26) -177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01) -177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00) -177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00) -177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57) -177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15) -177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02) -177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00) -177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00) -177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10) -177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04) -177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01) -177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00) -177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00) -177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34) -177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04) -177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02) -177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00) -177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00) -177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06) -177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10) -177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02) -177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ykc_ykc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yke_yke.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yki_yki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ykj_ykj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ykm_ykn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ylo_ylo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ylp_056.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ylq_ylq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yly_su4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ym4_4ym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ym5_ym5.sdf -178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) -178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) -178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) -178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) -178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) -178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) -178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-423.091, -0.090, -682.022) (-423.070, 0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) -178: torsion ( -0.052, -0.001, 0.015) ( -0.050, 0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) -177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) -177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) -177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28) -177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00) -177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05) -177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04) -177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02) -177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00) -177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00) -177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09) -177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12) -177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01) -177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00) -177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00) -177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07) -177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04) -177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01) -177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00) -177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00) -177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19) -177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12) -177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04) -177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00) -177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00) -177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38) -177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06) -177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01) -177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00) -177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) -177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) -177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) -177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) -177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00) -177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00) -177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08) -177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07) -177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01) -177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00) -177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00) -177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16) -177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02) -177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03) -177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00) -177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00) -177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09) -177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08) -177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01) -177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00) -177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00) -177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22) -177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01) -177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03) -177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00) -177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00) -177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06) -177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02) -177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00) -177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00) -177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00) -177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08) -177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09) -177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) -177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ym8_ym8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ynf_whu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ynh_eur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yni_cxd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yoj_8y6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yol_ebn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ypu_i41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yvk_mru.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ywp_a42.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yxj_n3c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yxn_azy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yy1_nlc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yze_nob.sdf -178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) -178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) -178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) -178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) -178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) -178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) -178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) -178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z0p_4pt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z24_dor.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z2p_dol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z2w_770.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3h_blo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3i_bls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3y_f2n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4b_dc8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4w_749.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4x_252.sdf -177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) -177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) -177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10) -177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07) -177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00) -177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00) -177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15) -177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13) -177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01) -177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00) -177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08) -177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04) -177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02) -177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00) -177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48) -177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32) -177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01) -177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00) -177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00) -177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08) -177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06) -177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11) -177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00) -177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00) -177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06) -177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05) -177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01) -177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) -177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) -178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) -178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) -178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) -178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) -178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) -178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 18 # gradients -178: ok 19 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) -178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) -178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) -178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) -178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) -178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) -178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) -178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) -178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) -178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) -177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) -177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) -177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) -177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00) -177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00) -177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15) -177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07) -177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07) -177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00) -177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00) -177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07) -177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08) -177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01) -177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00) -177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00) -177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05) -177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07) -177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04) -177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00) -177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00) -177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12) -177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35) -177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03) -177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00) -177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00) -177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14) -177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13) -177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01) -177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00) -177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00) -177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) -177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) -177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4z_sc0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z50_028.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z52_h23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z5u_faj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z60_p3y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z68_til.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 13 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z6q_dcz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z71_pnv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z78_h86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7h_gg3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7i_742.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7k_bgu.sdf -178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) -178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) -178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) -178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) -178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) -178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) -178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) -178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) -178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) -178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) -178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) -178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) -178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) -178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) -178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) -178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) -178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) -178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) -178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) -178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) -178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) -178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) -178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) -178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) -178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) -178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) -178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) -178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) -178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) -178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) -178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) -178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) -178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) -178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) -178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) -178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) -178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) -178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) -178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) -178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) -178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) -178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) -178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) -178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) -178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) -178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) -178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) -178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) -178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) -178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) -178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) -178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) -178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) -178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) -178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) -177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) -177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00) -177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09) -177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07) -177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00) -177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00) -177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00) -177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30) -177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00) -177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07) -177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00) -177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64) -177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19) -177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00) -177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00) -177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05) -177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04) -177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07) -177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00) -177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00) -177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06) -177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05) -177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05) -177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00) -177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00) -177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29) -177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04) -177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02) -177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7l_s91.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z94_tld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9k_doz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9l_daz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9v_pxm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9z_ddr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2za0_mgi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2za5_2ff.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zas_1oh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zaz_gk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zb0_gk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zb1_gk4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zb4_5op.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zbh_bvl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zcq_b65.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zcr_b69.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zcs_b70.sdf -178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) -178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) -178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) -178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) -178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) -178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) -178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) -178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) -178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) -178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) -178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) -178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) -178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) -178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 20 # gradients -178: ok 21 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) -177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) -177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) -177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) -177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00) -177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00) -177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00) -177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07) -177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06) -177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02) -177: torsion ( -1.058, 2.524, 1.095) ( -1.058, 2.524, 1.095) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.958, 9.790, -7.974) ( 2.958, 9.790, -7.974) ( 0.00, 0.00, 0.00) -177: electro ( -0.024, 0.022, 0.013) ( -0.024, 0.022, 0.013) ( 0.00, 0.00, 0.00) -177: 62 (-18.793, -8.916, -2.322) (-18.790, -8.902, -2.319) ( 0.02, 0.16, 0.11) -177: bond ( -0.155, -1.815, 0.061) ( -0.155, -1.801, 0.061) ( 0.00, 0.77, 0.00) -177: angle ( 11.176, -0.415, 16.278) ( 11.178, -0.415, 16.280) ( 0.02, 0.00, 0.01) -177: torsion ( 3.102, -0.284, -0.492) ( 3.102, -0.284, -0.492) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-32.887, -6.407, -18.129) (-32.886, -6.407, -18.129) ( 0.00, 0.00, 0.00) -177: electro ( -0.028, 0.005, -0.039) ( -0.028, 0.005, -0.039) ( 0.00, 0.00, 0.00) -177: 63 ( -9.679, 4.907, 3.945) ( -9.671, 4.911, 3.952) ( 0.08, 0.08, 0.18) -177: bond ( -9.380, 5.378, 8.317) ( -9.373, 5.380, 8.322) ( 0.07, 0.04, 0.06) -177: angle ( 2.019, -0.632, 2.681) ( 2.020, -0.630, 2.682) ( 0.05, 0.11, 0.06) -177: torsion ( -1.826, -2.219, -0.622) ( -1.826, -2.219, -0.622) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.491, 2.299, -6.394) ( -0.491, 2.299, -6.394) ( 0.00, 0.00, 0.00) -177: electro ( -0.001, 0.081, -0.036) ( -0.001, 0.081, -0.036) ( 0.00, 0.00, 0.00) -177: 64 ( 14.765, -3.549, 0.688) ( 14.779, -3.547, 0.692) ( 0.09, 0.07, 0.24) -177: bond ( 5.465, 0.880, -1.324) ( 5.478, 0.880, -1.323) ( 0.24, 0.03, 0.06) -177: angle ( -3.603, -13.053, -23.595) ( -3.602, -13.051, -23.593) ( 0.01, 0.02, 0.01) -177: torsion ( 0.640, -2.270, 1.141) ( 0.640, -2.270, 1.141) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.181, 10.982, 24.513) ( 12.181, 10.982, 24.513) ( 0.00, 0.00, 0.00) -177: electro ( 0.082, -0.088, -0.046) ( 0.082, -0.088, -0.046) ( 0.00, 0.00, 0.00) -177: 65 ( 3.892, 10.006, -9.110) ( 3.898, 10.011, -9.101) ( 0.15, 0.04, 0.10) -177: bond ( -2.770, 2.059, -3.865) ( -2.766, 2.061, -3.858) ( 0.15, 0.11, 0.20) -177: angle ( 15.805, -10.041, -16.698) ( 15.807, -10.039, -16.697) ( 0.01, 0.02, 0.01) -177: torsion ( 1.831, 1.886, -0.305) ( 1.831, 1.887, -0.305) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-10.990, 16.110, 11.893) (-10.990, 16.110, 11.894) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) -177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) -177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdn_49u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdt_46c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdu_446.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdx_p4a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ze1_411.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ze6_dst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zeb_11m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zec_11n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zeu_b71.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zfs_12u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zfx_yr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zga_ydp.sdf -177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) -177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.663, -5.755, 14.342) (-17.663, -5.755, 14.342) ( 0.00, 0.00, 0.00) -177: electro ( 0.030, -0.120, 0.051) ( 0.030, -0.120, 0.051) ( 0.00, 0.00, 0.00) -177: 67 ( 5.918, -9.153, 3.030) ( 5.921, -9.139, 3.033) ( 0.05, 0.15, 0.08) -177: bond ( 1.178, -11.514, 0.493) ( 1.178, -11.500, 0.493) ( 0.02, 0.12, 0.00) -177: angle ( 6.250, 1.025, 8.968) ( 6.252, 1.025, 8.970) ( 0.04, 0.00, 0.02) -177: torsion ( 0.695, -0.077, -3.453) ( 0.695, -0.077, -3.453) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.325, 1.329, -2.927) ( -2.325, 1.329, -2.927) ( 0.01, 0.00, 0.00) -177: electro ( 0.121, 0.084, -0.051) ( 0.121, 0.084, -0.051) ( 0.00, 0.00, 0.00) -177: 68 ( 0.482, 2.947, 13.576) ( 0.486, 2.950, 13.588) ( 0.18, 0.12, 0.09) -177: bond ( -4.784, 4.778, 14.747) ( -4.782, 4.780, 14.759) ( 0.03, 0.03, 0.08) -177: angle ( 8.501, -1.938, 3.382) ( 8.503, -1.936, 3.382) ( 0.03, 0.10, 0.01) -177: torsion ( 0.482, -4.936, 1.755) ( 0.482, -4.936, 1.755) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.760, 4.943, -6.294) ( -3.759, 4.943, -6.294) ( 0.00, 0.00, 0.00) -177: electro ( 0.042, 0.099, -0.014) ( 0.042, 0.099, -0.014) ( 0.00, 0.00, 0.00) -177: 69 ( 9.153, -3.697, -10.224) ( 9.158, -3.692, -10.214) ( 0.05, 0.15, 0.09) -177: bond ( 0.831, -0.975, -1.503) ( 0.834, -0.971, -1.495) ( 0.21, 0.34, 0.54) -177: angle ( 2.396, -12.562, 9.494) ( 2.397, -12.560, 9.495) ( 0.08, 0.02, 0.01) -177: torsion ( 5.617, -2.100, 4.496) ( 5.617, -2.100, 4.496) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.258, 12.064, -22.714) ( 0.259, 12.064, -22.714) ( 0.02, 0.00, 0.00) -177: electro ( 0.051, -0.125, 0.004) ( 0.051, -0.125, 0.004) ( 0.00, 0.00, 0.00) -177: 70 ( 7.709, -1.420, 13.480) ( 7.716, -1.417, 13.489) ( 0.09, 0.22, 0.07) -177: bond ( 9.230, -2.843, 12.603) ( 9.235, -2.843, 12.611) ( 0.05, 0.02, 0.07) -177: angle ( -0.993, -6.827, -0.813) ( -0.992, -6.825, -0.812) ( 0.15, 0.03, 0.06) -177: torsion ( -3.437, 2.418, 3.061) ( -3.437, 2.418, 3.061) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.924, 5.851, -1.469) ( 2.924, 5.851, -1.469) ( 0.01, 0.00, 0.00) -177: electro ( -0.015, -0.018, 0.098) ( -0.015, -0.018, 0.098) ( 0.00, 0.00, 0.00) -177: 71 ( 15.337, 0.468, -6.953) ( 15.349, 0.472, -6.949) ( 0.08, 0.18, 0.06) -177: bond ( 10.156, 4.115, -3.749) ( 10.167, 4.117, -3.748) ( 0.11, 0.04, 0.04) -177: angle ( -2.895, -13.080, -22.219) ( -2.894, -13.078, -22.217) ( 0.02, 0.01, 0.01) -177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00) -177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00) -177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07) -177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) -177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) -177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi5_3l1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi6_3d1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi8_sdt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zia_cl9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zir_nh7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zis_nh8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ziz_ad3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjf_bsu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjv_ct4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjw_ref.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zk6_c08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zkc_bpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zl9_vda.sdf -178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) -178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) -178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) -178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) -178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) -178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) -178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) -178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) -178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) -178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) -178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) -178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) -178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) -178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) -178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) -178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) -178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) -178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) -178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) -178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) -178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) -178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) -178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) -178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) -178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) -178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) -178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) -178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) -178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) -178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) -178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) -178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) -178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zla_vdb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zlg_mrt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zm1_ksf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zm3_575.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zm4_ksm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmb_pxb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmh_nya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmi_tt2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmj_mi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmm_35b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zn7_410.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zno_s44.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2znp_k55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2znq_401.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zoq_5id.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zox_png.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zp0_pi0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zp1_iyr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zq2_13u.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) -177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) -177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07) -177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00) -177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02) -177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00) -177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00) -177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21) -177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19) -177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05) -177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00) -177: ok 22 # gradients -177: ok 23 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01) -177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01) -177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00) -177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00) -177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00) -177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01) -177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01) -177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00) -177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00) -177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00) -177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02) -177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01) -177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02) -177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00) -177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00) -177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04) -177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) -177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) -177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) -177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) -177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01) -177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02) -177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01) -177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00) -177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00) -177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01) -177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00) -177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00) -177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06) -177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00) -177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00) -177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01) -177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04) -177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00) -177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16) -177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00) -177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00) -177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00) -177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03) -177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01) -177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00) -177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05) -177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02) -177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00) -177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00) -177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05) -177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01) -177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01) -177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00) -177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00) -177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01) -177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02) -177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00) -177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06) -177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04) -177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00) -177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00) -178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) -178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) -178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) -178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) -178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) -178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) -178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) -178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) -178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) -178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) -178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) -178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) -178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) -178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) -178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) -178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) -178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) -178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) -178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) -178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) -178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) -178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) -178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) -178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) -178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) -178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) -178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) -178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) -178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zsi_ga4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zt5_b4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zt8_drv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ztx_dtz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zv2_609.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zvj_kom.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zwl_567.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxc_2ed.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxg_s23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxm_jb1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxn_jc1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxz_p26.sdf -177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06) -177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01) -177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01) -177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05) -177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00) -177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00) -177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00) -177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10) -177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15) -177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01) -177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01) -177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01) -177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00) -177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00) -177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16) -177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01) -177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00) -177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12) -177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05) -177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00) -177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00) -177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17) -177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04) -177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00) -177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01) -177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00) -177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00) -177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01) -177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06) -177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00) -177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04) -177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00) -177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00) -177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00) -177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01) -177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01) -177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01) -177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00) -177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) -177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) -177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) -177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) -177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00) -177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00) -177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24) -177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05) -177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02) -177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00) -177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00) -177: 19 ( 31.262, -3.433, -23.037) ( 31.290, -3.405, -23.010) ( 0.09, 0.81, 0.12) -177: bond ( 16.659, -41.413, -39.745) ( 16.677, -41.394, -39.726) ( 0.11, 0.05, 0.05) -177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12) -177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00) -177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00) -177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08) -177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56) -177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13) -177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00) -177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04) -177: bond ( 6.671, -4.488, 0.587) ( 6.681, -4.484, 0.587) ( 0.14, 0.10, 0.01) -177: angle (-10.824, -17.938, -13.829) (-10.823, -17.936, -13.827) ( 0.01, 0.01, 0.02) -177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00) -177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00) -177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11) -177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09) -177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01) -177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00) -177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42) -177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33) -177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34) -177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.052, 23.747, 5.943) ( -2.052, 23.748, 5.943) ( 0.00, 0.00, 0.00) -177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00) -177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18) -177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09) -177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04) -177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00) -177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00) -177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08) -177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35) -177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03) -177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00) -177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00) -177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19) -177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10) -177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02) -177: torsion ( -0.718, 1.139, 0.613) ( -0.718, 1.140, 0.613) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00) -177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00) -177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13) -177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06) -177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35) -177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00) -177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00) -177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21) -177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10) -177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01) -177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00) -177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00) -177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43) -177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14) -177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03) -177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) -177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zy0_21p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zy1_830.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zyb_ksl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zyu_pps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zz2_6cn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zzu_359.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a0i_aji.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a29_2t0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a2c_pdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a2i_tej.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a3z_2mv.sdf -177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) -177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) -177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00) -177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00) -177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12) -177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11) -177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01) -177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00) -177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00) -177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03) -177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17) -177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02) -177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00) -177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00) -177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00) -177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00) -177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00) -177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00) -177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03) -177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01) -177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01) -177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00) -177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00) -177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03) -177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01) -177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00) -177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00) -177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17) -177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15) -177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25) -177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a40_23r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a4p_dfq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a50_vd3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a73_pj2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a74_lyn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a78_3ev.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a7d_fbn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a7r_laq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a7y_o13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a7z_o14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a8b_br6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a9e_754.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aau_gzc.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00) -177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00) -177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13) -177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13) -177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08) -177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00) -177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00) -177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13) -177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15) -177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01) -177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00) -177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00) -177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13) -177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15) -177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08) -177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00) -177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00) -177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09) -177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08) -177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12) -177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00) -177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20) -177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23) -177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00) -177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00) -177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00) -177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43) -177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36) -177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00) -177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aav_a2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3abt_2pf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3abu_12f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac1_kzi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac2_kse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac3_ksh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac4_kzl.sdf -177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) -177: ok 24 # gradients -177: ok 25 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04) -177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01) -177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00) -177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00) -177: electro ( -0.012, -0.028, 0.089) ( -0.012, -0.028, 0.089) ( 0.00, 0.00, 0.00) -177: 2 ( 3.413, 2.349, 0.643) ( 3.448, 2.385, 0.649) ( 1.02, 1.53, 0.40) -177: bond (-27.832, -25.792, -4.889) (-27.806, -25.765, -4.889) ( 0.09, 0.10, 0.01) -177: angle ( 31.946, 28.998, 6.175) ( 31.954, 29.007, 6.174) ( 0.03, 0.03, 0.00) -177: torsion ( 0.090, 0.043, -0.861) ( 0.090, 0.043, -0.855) ( 0.00, 0.00, 0.50) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.935, -0.767, -0.059) ( -0.935, -0.767, -0.059) ( 0.01, 0.00, 0.00) -177: electro ( 0.144, -0.132, 0.277) ( 0.144, -0.132, 0.277) ( 0.00, 0.00, 0.00) -177: 3 (-60.076, -124.122, -11.442) (-60.041, -124.085, -11.437) ( 0.06, 0.03, 0.05) -177: bond ( -2.236, -32.032, -2.221) ( -2.211, -32.005, -2.221) ( 1.13, 0.08, 0.03) -177: angle (-35.495, -109.358, -13.161) (-35.486, -109.349, -13.161) ( 0.03, 0.01, 0.00) -177: torsion ( -0.728, -0.150, 6.625) ( -0.728, -0.150, 6.629) ( 0.01, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.763, 17.707, -2.867) (-21.763, 17.708, -2.867) ( 0.00, 0.00, 0.00) -177: electro ( 0.146, -0.289, 0.182) ( 0.146, -0.289, 0.182) ( 0.00, 0.00, 0.00) -177: 4 ( 69.645, 38.599, 20.809) ( 69.675, 38.633, 20.812) ( 0.04, 0.09, 0.02) -177: bond ( 80.610, 67.321, 13.988) ( 80.629, 67.349, 13.988) ( 0.02, 0.04, 0.00) -177: angle ( 13.985, -19.121, 10.319) ( 13.995, -19.114, 10.320) ( 0.07, 0.04, 0.01) -177: torsion ( -0.030, -0.023, -5.570) ( -0.030, -0.023, -5.568) ( 0.00, 0.00, 0.04) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-24.861, -9.584, 2.033) (-24.861, -9.584, 2.033) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, 0.005, 0.038) ( -0.058, 0.005, 0.038) ( 0.00, 0.00, 0.00) -177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35) -177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22) -177: angle (-83.340, 67.151, -0.747) (-83.331, 67.161, -0.740) ( 0.01, 0.02, 0.49) -177: torsion ( -0.408, 0.323, -5.983) ( -0.408, 0.323, -5.982) ( 0.01, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-20.691, 6.854, 8.178) (-20.690, 6.854, 8.178) ( 0.00, 0.01, 0.00) -177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00) -177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00) -177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00) -177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00) -177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, -0.011, 0.428) ( -0.058, -0.011, 0.428) ( 0.00, 0.00, 0.00) -177: 7 ( 40.249, 17.933, 48.945) ( 40.274, 17.958, 48.958) ( 0.06, 0.14, 0.03) -177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01) -177: angle (-15.006, 10.514, -13.322) (-14.999, 10.520, -13.316) ( 0.04, 0.06, 0.05) -177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 16.577, -2.819, 10.063) ( 16.578, -2.819, 10.063) ( 0.00, 0.01, 0.00) -177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00) -177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18) -177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16) -177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03) -177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.254, 0.282, 7.059) (-17.253, 0.282, 7.059) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.588, -1.858) ( 0.307, 0.588, -1.858) ( 0.00, 0.00, 0.00) -177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10) -177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09) -177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00) -177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00) -177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00) -177: 10 ( 23.620, -63.059, 12.308) ( 23.648, -63.031, 12.335) ( 0.12, 0.04, 0.22) -177: bond (-19.896, 28.244, -15.298) (-19.878, 28.263, -15.280) ( 0.09, 0.07, 0.12) -177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03) -177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00) -177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00) -177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66) -177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60) -177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05) -177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00) -177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00) -177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08) -177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07) -177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02) -177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00) -177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) -177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) -177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) -177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) -177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.157, -5.003, 3.406) ( 2.157, -5.003, 3.406) ( 0.00, 0.00, 0.00) -177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00) -177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10) -177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09) -177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01) -177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00) -177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00) -177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07) -177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08) -177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06) -177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00) -177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00) -177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05) -177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01) -177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00) -177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00) -177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00) -177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04) -177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00) -177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00) -177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00) -177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00) -177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09) -177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03) -177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02) -177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02) -177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00) -177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00) -177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08) -177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11) -177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04) -177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00) -177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00) -178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) -178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) -178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) -178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) -178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) -178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) -178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) -178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) -178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) -178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) -178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) -178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) -178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) -178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) -178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) -178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) -178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) -178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) -178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) -178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) -178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) -178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) -178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) -178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) -178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) -178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) -178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) -178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) -178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) -178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) -177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00) -177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56) -177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19) -177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06) -177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01) -177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00) -177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12) -177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15) -177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01) -177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00) -177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00) -177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20) -177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04) -177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03) -177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00) -177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00) -177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00) -177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00) -177: 23 (-13.869, 8.487, 10.338) (-13.842, 8.506, 10.373) ( 0.19, 0.21, 0.34) -177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11) -177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06) -177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00) -177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00) -177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00) -177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55) -177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20) -177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46) -177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00) -177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00) -177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00) -177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00) -177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70) -177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36) -177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04) -177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00) -177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00) -177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00) -177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac5_kzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ac8_ksk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3acj_kss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ack_ksr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3acl_3f1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3acw_651.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3acx_673.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3acy_702.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ad4_kbm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ad5_5pb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ad6_ksc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aez_paz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3af4_gcp.sdf -177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33) -177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03) -177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03) -177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00) -177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00) -177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00) -177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00) -177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09) -177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14) -177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02) -177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00) -177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00) -177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00) -177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26) -177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37) -177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04) -177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00) -177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00) -177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00) -177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00) -177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14) -177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53) -177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00) -177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00) -177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00) -177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00) -177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00) -177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21) -177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33) -177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00) -177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00) -177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00) -177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00) -177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00) -177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03) -177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05) -177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01) -177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00) -177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00) -177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00) -177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00) -177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) -177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) -177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3afr_icj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aga_rcc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ai8_hnq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ajh_bl3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3akg_ahr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aki_ah8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3akn_11d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3am9_fyo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anl_syc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anm_syd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ann_sye.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anq_ehb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anr_hrm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ans_s38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ant_s82.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao2_avx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao3_bmc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao4_833.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao5_bby.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aoc_ery.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aox_emh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apc_mmd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apd_mmy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apf_bmw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apv_tp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apw_dp0.sdf -177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) -177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00) -177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02) -177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02) -177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02) -177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00) -177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00) -177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03) -177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14) -177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02) -177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00) -177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00) -177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62) -177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58) -177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02) -177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00) -177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00) -177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09) -177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23) -177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01) -177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00) -177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00) -177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03) -177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02) -177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01) -177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00) -177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00) -177: ok 26 # gradients -177: ok 27 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08) -177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01) -177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03) -177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04) -177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04) -177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00) -177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00) -177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01) -177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05) -177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00) -177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02) -177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01) -177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00) -177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00) -177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02) -177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01) -177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06) -177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02) -177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02) -177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00) -177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00) -177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05) -177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02) -177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02) -177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10) -177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00) -177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00) -177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00) -177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03) -177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02) -177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00) -177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00) -177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00) -177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05) -177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08) -177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01) -177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17) -177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00) -177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00) -177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00) -177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11) -177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33) -177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02) -177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apx_z80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aq0_isy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqa_byh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqc_2de.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ar7_tg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ara_mkh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3arn_msj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asj_xym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asj_xyn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ask_m3l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asx_d99.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3at3_atk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3at4_cck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3au9_fom.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aua_f98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aun_yr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aur_ca9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3avp_mv2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3avq_mv1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ax7_xax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ax8_eim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3axw_tid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az1_ds2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az2_ds3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az3_ds6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b03_vnr.sdf -177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) -177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) -177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) -177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00) -177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00) -177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00) -177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15) -177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07) -177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06) -177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00) -177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00) -177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07) -177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21) -177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04) -177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02) -177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00) -177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00) -177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00) -177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31) -177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36) -177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22) -177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04) -177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00) -177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00) -177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08) -177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01) -177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00) -177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58) -177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00) -177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00) -177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) -177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) -177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) -177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) -177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) -177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) -177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00) -177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00) -177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42) -177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04) -177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01) -177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15) -177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01) -177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00) -177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00) -177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27) -177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01) -177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00) -177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26) -177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00) -177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00) -177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00) -177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79) -177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02) -177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00) -177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26) -177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01) -177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00) -177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02) -177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01) -177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00) -177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34) -177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00) -177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00) -177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00) -177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02) -177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01) -177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00) -177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00) -177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00) -177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00) -177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) -177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) -177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) -177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) -177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00) -177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00) -177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b04_oop.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b05_fnr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b0q_mc5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b0t_mcz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b0w_dgx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b1m_krc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b29_lsm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b2t_m33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b2w_9nh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b3o_ji3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b3p_ji7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b3x_a33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b5b_ndn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b5r_b5r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b65_3b6.sdf -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00) -177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00) -177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00) -177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00) -177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01) -177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00) -177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00) -177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06) -177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01) -177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01) -177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00) -177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00) -177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13) -177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03) -177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00) -177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00) -177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00) -177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03) -177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02) -177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02) -177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00) -177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00) -177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11) -177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08) -177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01) -177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) -177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) -177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) -177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) -177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) -177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00) -177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00) -177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14) -177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04) -177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13) -177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00) -177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00) -177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21) -177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08) -177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16) -177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00) -177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00) -177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06) -177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41) -177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00) -177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00) -177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12) -177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17) -177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00) -177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00) -177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06) -177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10) -177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00) -177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00) -177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) -177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) -177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) -177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00) -177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11) -177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13) -177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00) -177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00) -177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11) -177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17) -177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00) -177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00) -177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09) -177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00) -177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00) -177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05) -177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00) -177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00) -177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00) -177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08) -177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02) -177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00) -177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05) -177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00) -177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00) -177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08) -177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02) -177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00) -177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01) -177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00) -177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00) -177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00) -177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13) -177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00) -177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00) -177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) -177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) -177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) -177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) -177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) -177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) -177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) -177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) -178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) -178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) -178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) -178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) -178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) -178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) -178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) -178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) -178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) -178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) -178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) -178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) -178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) -178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) -178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) -178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) -178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) -178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) -178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) -178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) -178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) -178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) -178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) -178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) -178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) -178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) -178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) -178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) -178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) -178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b66_b66.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b67_b67.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b68_b68.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b6h_mxd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b7d_cni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b7j_jug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b7u_kel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b8q_900.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b8r_887.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b8x_g4m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b8z_294.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b92_440.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b99_u51.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9j_290.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9m_azz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9x_nos.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ba8_3b8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ba9_3b9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3baa_3ba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bab_3bd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bbt_fmm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bc3_opt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bc5_zaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bdj_141.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bdk_dno.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3be2_raj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3be9_p04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bea_ixh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bej_muf.sdf -177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) -177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) -177: ok 28 # gradients -177: ok 29 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05) -177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27) -177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02) -177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00) -177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00) -177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02) -177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02) -177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00) -177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00) -177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00) -177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01) -177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02) -177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00) -177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00) -177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00) -177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00) -177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00) -177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01) -177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02) -177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00) -177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00) -177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00) -177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02) -177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12) -177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01) -177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00) -177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00) -177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00) -177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00) -177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04) -177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01) -177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) -177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) -177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bel_pox.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ben_leh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bet_ctf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bfi_ndu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bg8_inh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgb_ljg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgc_ljh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgl_rid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgp_vx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgq_vx2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgx_mef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgz_vx3.sdf -177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) -177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) -177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) -177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27) -177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20) -177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01) -177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00) -177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00) -177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00) -177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00) -177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02) -177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00) -177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01) -177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00) -177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00) -177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00) -177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01) -177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02) -177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00) -177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00) -177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00) -177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00) -177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00) -177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00) -177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19) -177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00) -177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00) -177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00) -177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00) -177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00) -177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01) -177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20) -177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00) -177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00) -177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00) -177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00) -177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00) -177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01) -177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02) -177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00) -177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) -177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) -177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) -177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) -177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) -177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00) -177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00) -177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02) -177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01) -177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01) -177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00) -177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00) -177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01) -177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07) -177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00) -177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00) -177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00) -177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01) -177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02) -177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01) -177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00) -177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00) -177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03) -177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02) -177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00) -177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00) -177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00) -177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02) -177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02) -177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00) -177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00) -177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00) -177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01) -177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02) -177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhe_bzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhh_5cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhm_ab3.sdf -177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00) -177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00) -177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03) -177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02) -177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01) -177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00) -177: electro ( 0.215, -0.065, -0.065) ( 0.215, -0.065, -0.065) ( 0.00, 0.00, 0.00) -177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00) -177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01) -177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00) -177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00) -177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00) -177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00) -177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01) -177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00) -177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00) -177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00) -177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01) -177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02) -177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00) -177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00) -177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00) -177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00) -177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01) -177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00) -177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00) -177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00) -177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09) -177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15) -177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00) -177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00) -177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhm_ahe.sdf -177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00) -177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00) -177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00) -177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06) -177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00) -177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00) -177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00) -177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00) -177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00) -177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07) -177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32) -177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00) -177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00) -177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00) -177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00) -177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00) -177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01) -177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07) -177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00) -177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01) -177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00) -177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00) -177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00) -177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00) -177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01) -177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00) -177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00) -177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00) -177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00) -177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01) -177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00) -177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00) -177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00) -177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01) -177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02) -177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00) -177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) -177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) -177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhx_bhx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi1_3bi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi2_297.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi4_298.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi5_dia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi6_396.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3biz_61e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bjc_wan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bk0_cnu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bki_fqx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkk_kaf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkl_kaw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl1_bl1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl7_dd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl9_dd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bla_dd3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blb_swa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bll_bpq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blq_atp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blr_cpb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bmy_cxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnm_spj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnu_spz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnz_c16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bpr_olp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqd_day.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqf_ssm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqm_bqm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqn_bqn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqr_4rb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3br0_mgr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3br9_dey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bsa_1pd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bsc_2pd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3btj_deq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bto_ssb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvt_wz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvu_wz2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvv_wz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvw_wz4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvx_wz5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bxg_bg6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bym_am0.sdf -177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) -177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) -177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00) -177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00) -177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00) -177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03) -177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00) -177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00) -177: ok 30 # gradients -177: ok 31 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49) -177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97) -177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66) -177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00) -177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00) -177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01) -177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01) -177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01) -177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00) -177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00) -177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03) -177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00) -177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03) -177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00) -177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00) -177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13) -177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19) -177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01) -177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) -177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) -177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) -178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) -178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) -178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) -178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) -178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) -178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) -178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) -178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) -178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) -178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) -178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) -178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) -178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) -178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) -178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) -178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) -178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) -178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) -178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) -178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) -178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) -178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) -178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) -178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) -178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) -178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) -178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) -178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) -178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) -178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) -178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) -177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) -177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00) -177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00) -177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02) -177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01) -177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01) -177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00) -177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00) -177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01) -177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03) -177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00) -177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00) -177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00) -177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02) -177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02) -177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02) -177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00) -177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00) -177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02) -177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15) -177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01) -177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00) -177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00) -177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01) -177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03) -177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00) -177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00) -177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00) -177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05) -177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07) -177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byo_am9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bys_am5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byu_am6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byx_c00.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byz_h11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz7_bl4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz8_bl6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz9_bl7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bzu_a21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c06_14c.sdf -177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00) -177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00) -177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08) -177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06) -177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01) -177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00) -177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00) -177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02) -177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01) -177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01) -177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00) -177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00) -177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07) -177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04) -177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00) -177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00) -177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00) -177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03) -177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08) -177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00) -177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00) -177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10) -177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16) -177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00) -177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00) -177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00) -177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03) -177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06) -177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02) -177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) -177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) -177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) -177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) -177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02) -177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01) -177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00) -177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11) -177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18) -177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09) -177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00) -177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00) -177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06) -177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17) -177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02) -177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01) -177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00) -177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01) -177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02) -177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01) -177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00) -177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00) -177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09) -177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06) -177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05) -177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00) -177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00) -177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01) -177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01) -177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01) -177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00) -177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) -177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) -177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) -177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) -177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00) -177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00) -177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14) -177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07) -177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01) -177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00) -177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00) -177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07) -177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08) -177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02) -177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00) -177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00) -177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16) -177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05) -177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02) -177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00) -177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00) -177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06) -177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06) -177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02) -177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00) -177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00) -177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08) -177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07) -177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02) -177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00) -177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00) -177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02) -177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) -177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) -177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) -177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05) -177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04) -177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00) -177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00) -177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00) -177: ok 32 # gradients -177: ok 33 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01) -177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15) -177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04) -177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00) -177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00) -177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00) -177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29) -177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64) -177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21) -177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05) -177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00) -177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00) -177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00) -177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05) -177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02) -177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06) -177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08) -177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00) -177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00) -177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62) -177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54) -177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03) -177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00) -177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00) -177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05) -177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02) -177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06) -177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1k_t15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1x_ckk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c2y_s60.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c3u_c2u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c43_315.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c45_317.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c49_ku8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c4e_c4e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c4f_c4f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c4h_drl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c56_ph4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6n_2s8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6p_2s3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6t_m14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6u_m22.sdf -177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00) -177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00) -177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00) -177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28) -177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25) -177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20) -177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05) -177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00) -177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00) -177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00) -177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33) -177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18) -177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01) -177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00) -177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00) -177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00) -177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64) -177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08) -177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04) -177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28) -177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00) -177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00) -177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00) -177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17) -177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04) -177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04) -177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01) -177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00) -177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00) -177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00) -177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01) -177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00) -177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00) -177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00) -177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17) -177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04) -177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04) -177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) -177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00) -177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c72_cx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c7i_tvn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c7p_pof.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c9t_tps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cak_efs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cav_ci2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbf_n5f.sdf -177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57) -177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08) -177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04) -177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27) -177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00) -177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00) -177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00) -177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14) -177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12) -177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01) -177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01) -177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) -177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00) -177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00) -177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10) -177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13) -177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02) -177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00) -177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00) -177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07) -177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10) -177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07) -177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00) -177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00) -177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01) -177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00) -177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01) -177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00) -177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00) -177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14) -177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15) -177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02) -177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00) -177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00) -177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00) -177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00) -177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) -177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) -177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) -177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) -177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00) -177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14) -177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16) -177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02) -177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00) -177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00) -177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00) -177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00) -177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14) -177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13) -177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01) -177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01) -177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00) -177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00) -177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00) -177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10) -177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12) -177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02) -177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00) -177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00) -177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06) -177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10) -177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00) -177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00) -177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11) -177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07) -177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00) -177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00) -177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14) -177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12) -177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbl_stu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbp_sfg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbs_r12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccb_b2y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccc_7ac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccn_lkg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cct_3hi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccw_4hi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccz_5hi.sdf -178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) -178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) -178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) -178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) -178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) -178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) -178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) -178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) -178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) -178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) -178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) -178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) -178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) -178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) -178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) -178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) -178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) -178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) -178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) -178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) -178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) -178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) -178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) -178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) -178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) -178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) -178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) -178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) -178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) -178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) -178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd0_6hi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd5_7hi.sdf -177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) -177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) -177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) -177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00) -177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00) -177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25) -177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12) -177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00) -177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00) -177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11) -177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07) -177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00) -177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00) -177: ok 34 # gradients -177: ok 35 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01) -177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01) -177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04) -177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00) -177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00) -177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04) -177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03) -177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16) -177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00) -177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00) -177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03) -177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03) -177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10) -177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd8_l5g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cda_8hi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cdb_9hi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cde_n3h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ce3_1fn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ceh_ave.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cej_avf.sdf -177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) -177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) -177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) -177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) -177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) -177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) -177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) -177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) -177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) -177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) -177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) -177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) -177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) -177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) -177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) -177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) -177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) -177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) -177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) -177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) -177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) -177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) -177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) -177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) -177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) -177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) -177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) -177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) -177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) -177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) -177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) -177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cem_avd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cen_fxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cf6_sp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cf9_agi.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) -178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) -178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) -178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) -178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) -178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) -178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) -178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) -178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) -178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) -178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) -178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) -178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) -178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) -178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) -178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) -178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) -178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) -178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) -178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) -178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) -178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) -178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) -178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) -178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) -178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) -178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) -178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) -178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) -178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cfl_5ch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cgf_jnf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cgo_jno.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ch6_311.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ch9_xrg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chc_zrg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chd_wrg.sdf -177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) -177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) -177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) -177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) -177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) -177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) -177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) -177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) -177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) -177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) -177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) -177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) -177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) -177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) -177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) -177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) -177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) -177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) -177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) -177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) -177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) -177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) -177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) -177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) -177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) -177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) -177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) -177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) -177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) -177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) -177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) -177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) -177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) -177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) -177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) -177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) -177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) -177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) -177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) -177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) -177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) -177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) -177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cho_4bg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chp_4bo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chq_4bq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chr_4bs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chs_4bu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj0_sx2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj2_sx3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj3_sx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj4_sx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj5_sx6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjf_sav.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjg_kim.sdf -177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) -177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) -177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) -177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) -177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) -177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) -177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) -177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) -177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) -177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) -177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) -177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) -177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) -177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) -177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) -177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) -177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) -177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) -177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) -177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) -177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) -177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) -177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) -177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) -177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) -177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) -177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) -177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) -177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) -177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) -177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) -177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjo_k30.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjt_2mm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cke_fdf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cld_gw6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cm2_x23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cm7_x22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cmp_dbh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cmp_eb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cn8_spd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cnp_sp7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cns_sp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cnt_sp9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3co9_3ms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3coh_83h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cow_52h.sdf -177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) -177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) -177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) -177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) -177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) -177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) -177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) -177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) -177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) -177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) -177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) -177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) -177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) -177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) -177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) -177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) -177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) -177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) -177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) -177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) -177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) -177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) -177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) -177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) -177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) -177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) -177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) -177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) -177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) -177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) -177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) -177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3coy_53h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3coz_54h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cp6_rsx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cp9_c19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cpb_c92.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cpc_c52.sdf -178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) -178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) -178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) -178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) -178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) -178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) -178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) -178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) -178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) -178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) -178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) -178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) -178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) -178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) -178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) -178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) -178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) -178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) -178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) -178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) -178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) -178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) -178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) -178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) -178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) -178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) -178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) -178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) -178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) -178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) -178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cpo_fp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cqe_p91.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cqu_cqu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cqw_cqw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cr0_809.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cr5_pnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3crb_cou.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cs4_cov.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cs6_0co.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3csj_cbl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cso_xni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cth_319.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ctj_320.sdf -177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) -177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) -177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) -177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) -177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) -177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) -177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) -177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) -177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) -177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) -177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) -177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) -177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) -177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) -177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) -177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) -177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) -177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) -177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) -177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) -177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) -177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) -177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) -177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) -177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) -177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) -177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) -177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) -177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) -177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) -177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ctt_3cu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuf_9mr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cug_g3i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuh_g2i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cui_x4s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuj_x5s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuk_4p5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuw_445.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cv5_m5s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cv6_hxs.sdf -177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) -177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) -177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) -177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) -177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) -177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) -177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) -177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) -177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) -177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) -177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) -177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) -177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) -177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) -177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) -177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) -177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) -177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) -177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) -177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) -177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) -177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) -177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) -177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) -177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) -177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) -177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) -177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) -177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) -177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) -177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cvk_n34.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cwd_lna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cwe_825.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cwj_321.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cx9_lpx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cxo_1n5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cxo_3lr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cxw_7cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cy2_mb9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cy3_jn5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cyl_vit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czh_d2v.sdf -177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) -177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) -177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) -177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) -177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) -177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) -177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) -177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) -177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) -177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) -177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) -177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) -177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) -177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) -177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) -177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) -177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) -177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) -177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) -177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) -177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) -177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) -177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) -177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) -177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) -177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) -177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) -177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) -177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) -177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) -177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) -177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) -177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) -177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) -177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) -177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) -177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) -177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) -177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czn_m5g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czr_3cz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czy_ad8.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) -178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) -178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) -178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) -178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) -178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) -178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) -178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) -178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) -178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) -178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) -178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) -178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) -178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) -178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) -178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) -178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) -178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) -178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) -178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) -178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) -178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) -178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) -178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) -178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) -178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) -178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) -178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) -178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) -178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) -177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) -177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) -177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) -177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) -177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) -177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) -177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) -177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) -177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) -177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) -177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) -177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) -177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) -177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) -177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) -177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) -177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) -177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) -177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) -177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) -177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) -177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) -177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) -177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) -177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) -177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) -177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) -177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) -177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d04_sak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d0b_snx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d0e_g93.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d14_ak1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d15_ak2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d1g_322.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d1v_d1v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d27_w29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d28_b34.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d2i_ak3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d2k_ak4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d3e_d3e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d3p_20a.sdf -177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) -177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) -177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) -177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) -177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) -177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) -177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) -177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) -177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) -177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) -177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) -177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) -177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) -177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) -177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) -177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) -177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) -177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) -177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) -177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) -177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) -177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) -177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) -177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) -177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) -177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) -177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) -177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) -177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) -177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) -177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4b_dzd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4l_605.sdf -177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) -177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) -177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) -177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) -177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) -177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) -177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) -177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) -177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) -177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) -177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) -177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) -177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) -177: ok 36 # gradients -177: ok 37 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) -177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) -177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) -177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) -177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) -177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) -177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) -177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) -177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) -177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) -177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) -177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) -177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) -177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4n_d4n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4q_sm5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4s_clr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4s_tim.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4y_mvl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d50_oev.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d52_ghr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d5f_l41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d5m_4ms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d5q_t30.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6o_u1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6p_u2s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6q_u3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6u_t11.sdf -177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) -177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) -177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) -177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) -177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) -177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) -177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) -177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) -177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) -177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) -177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) -177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) -177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) -177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) -177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) -177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) -177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) -177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) -177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) -177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) -177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) -177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) -177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) -177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) -177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) -177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) -177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) -177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) -177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) -177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) -177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) -177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) -177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) -177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) -177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) -177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) -177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) -177: ok 38 # gradients -177: 1..38 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6v_tfq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6y_ber.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7b_u4s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7d_fbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7f_yby.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7g_mud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7h_yc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7z_gk5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d80_q22.sdf -170/229 Test #177: test_ffgaff_1 .................... Passed 7.41 sec -test 182 - Start 182: test_ffmmff94_4 - -182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" -182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -182: Environment variables: -182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -182: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d8y_t3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d8z_txs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d90_nog.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d91_rem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d94_d94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d9d_n6c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d9e_n8c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3da2_4md.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3da6_bz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3daj_fxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dap_da3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dbm_ho2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dbp_nup.sdf -182: # Testing MMFF94 Force Field... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dbs_gd9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dct_064.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dcu_o62.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dcv_55e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dd1_25d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dd8_2c7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ddf_gb6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ddg_gb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ddn_hpv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dds_26b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ddu_552.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ddw_055.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dea_hzh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3deh_rxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dei_rxb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dej_rxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dek_rxd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3df9_df9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dg8_rj6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dga_rj1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dgq_eaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dgr_a12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dh8_b4n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dha_c6l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dhc_cyk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dho_b2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dhy_3dh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3di6_pdz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dj5_ak5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dj6_ak6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dj7_ak7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dj8_exy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3djk_g55.sdf -178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) -178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) -178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) -178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) -178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) -178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) -178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) -178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) -178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) -178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) -178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) -178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) -178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) -178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) -178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) -178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) -178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) -178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) -178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) -178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) -178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) -178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) -178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) -178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) -178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) -178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) -178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) -178: ok 22 # gradients -178: ok 23 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) -178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dk1_g05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dk3_sx7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dkf_sx8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dkl_unu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dko_ihz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dl9_v2h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dle_gfa.sdf -178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) -178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) -178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) -178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) -178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) -178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) -178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) -178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) -178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) -178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) -178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) -178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) -178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) -178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) -178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) -178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) -178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) -178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) -178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) -178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) -178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) -178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) -178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) -178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) -178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) -178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) -178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) -178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) -178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) -178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) -178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) -178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) -178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dlg_gwe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dn5_53n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dnd_ll2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dne_ll1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dng_axa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dog_nnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dok_gwj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dol_gwi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dop_bdt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3doy_2be.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3doz_3be.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dp0_2bc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dp1_2rb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dp2_4be.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dp3_4bb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dp8_hct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dpd_41a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dpf_axb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dpk_8c5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dr1_c5d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3drp_r8e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3drs_r8d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ds6_a17.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dsi_t24.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dsz_liz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dt1_p40.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dt3_369.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dt7_gtp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dt7_spv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dtc_vin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dtu_trd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dtw_a96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3du8_553.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dv3_mek.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dws_fic.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dx1_yho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dx2_mzb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dx3_ytb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dx4_goo.sdf -178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) -178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) -178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) -178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) -178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) -178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) -178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) -178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) -178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) -178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) -178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) -178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) -178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) -178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) -178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) -178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) -178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) -178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) -178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) -178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) -178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) -178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) -178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) -178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) -178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) -178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) -178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) -178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) -178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) -178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) -178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) -178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) -178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) -178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) -178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) -178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) -178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) -178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) -178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) -178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) -178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) -178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) -178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) -178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) -178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) -178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) -178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) -178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) -178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) -178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) -178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) -178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) -178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) -178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) -178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) -178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) -178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) -178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) -178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) -178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) -178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) -178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) -178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) -178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) -178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) -178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) -178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) -178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) -178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dy6_dy6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dy7_1cx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dya_pzl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dyq_pcg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dz2_a8m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dz4_c8m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dz6_m8e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dz7_o8m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dzi_rgt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dzq_ifc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dzt_eah.sdf -182: ok 1 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : cudpas.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) -178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) -178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) -178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) -178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) -178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) -178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) -178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) -178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) -178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) -178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) -178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) -178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) -178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) -178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) -178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) -178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) -178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) -178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) -178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) -178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) -178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) -178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) -178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) -178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) -178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) -178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) -178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) -178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) -178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) -178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) -178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e01_pz2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e0p_b3c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e12_kd0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e16_b4c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e2m_e2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e30_ed4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e32_ed2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e33_ed7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e33_fpp.sdf -180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e34_ed1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e37_ed5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e4a_qix.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e4e_4pz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e51_n35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e62_5b1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e63_5b2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e64_5b3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e65_xxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e67_bvf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e68_at6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6i_lz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6k_abh.sdf -178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) -178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) -178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) -178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) -178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) -178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) -178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) -178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) -178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) -178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) -178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) -178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) -178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) -178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) -178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) -178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) -178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) -178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) -178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) -178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) -178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) -178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) -178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) -178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) -178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) -178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) -178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) -178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) -178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) -178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) -178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) -178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) -178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) -178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) -178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) -178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) -178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) -178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6l_a11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6n_as3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6o_a55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6t_1a2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e6y_cw1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7b_e7b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7c_866.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7i_b2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7m_at2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7o_35f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7t_b14.sdf -178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) -178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) -178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) -178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) -178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) -178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) -178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) -178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) -178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) -178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) -178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) -178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) -178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) -178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) -178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) -178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) -178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) -178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) -178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 24 # gradients -178: ok 25 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) -178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) -178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) -178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) -178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) -178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) -178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) -178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) -178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) -178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) -178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) -178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) -178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e7v_dzo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e80_hs2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e87_g95.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e8c_g96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e8e_g98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e8n_vra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e8r_615.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e92_g6a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e9i_xah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e9s_ttt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3e9y_1ms.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ea4_2sm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eah_327.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eai_328.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eau_pdn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eax_lzp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eb1_lzq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ebd_329.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ebf_332.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ebi_bey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ebs_n4e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ecg_065.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ecn_ibm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ed1_ga3.sdf -178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) -178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) -178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) -178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) -178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) -178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) -178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) -178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) -178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) -178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) -178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) -178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) -178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) -178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) -178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) -178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) -178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) -178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) -178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) -178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) -178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) -178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) -178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) -178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) -178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) -178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) -178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) -178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) -178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) -178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) -178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3edz_550.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eeo_pdi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3efj_mt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3efk_mt4.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) -178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) -178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) -178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) -178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) -178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) -178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) -178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) -178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) -178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) -178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) -178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) -178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) -178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) -178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) -178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) -178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) -178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) -178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) -178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) -178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) -178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) -178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) -178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) -178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) -178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) -178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) -178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) -178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) -178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) -178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) -178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) -178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3efl_706.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eft_3bs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3efw_ak8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3egw_mgd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ehx_bdl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ehy_tbl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ei6_pl4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ei8_pl5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eia_pl6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eio_ajh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ej5_ej5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ejp_hn2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ejq_hn3.sdf -178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) -178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) -178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) -178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) -178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) -178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) -178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) -178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) -178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) -178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) -178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) -178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) -178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) -178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) -178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) -178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) -178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) -178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) -178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) -178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) -178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) -178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) -178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) -178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) -178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) -178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) -178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) -178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) -178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) -178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) -178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) -178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) -178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) -178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) -178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) -178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) -178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) -178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) -171/229 Test #64: test_lssr_2 ...................... Passed 19.92 sec -test 183 - Start 183: test_ffmmff94_5 - -183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" -183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -183: Environment variables: -183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -183: Test timeout computed to be: 1500 -183: # Testing MMFF94 Force Field... -181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ejr_hn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ejs_hn5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ejt_hn6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eju_hn7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ejx_zdp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ekd_pam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ekk_gs2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ekm_zdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ekn_gs3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eku_cy9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3el3_el3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3el7_pd3.sdf -178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) -178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) -178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) -178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) -178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) -178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) -178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) -178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) -178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) -178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) -178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) -178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) -178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) -178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) -178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) -178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) -178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) -178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) -178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) -178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) -178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) -178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) -178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) -178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) -178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) -178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) -178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) -178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) -178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) -178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) -178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) -178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) -178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) -178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) -178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) -178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) -178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) -178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) -178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) -178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3elj_gs7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3elm_24f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3emg_685.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3emq_hah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3emz_hxh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3en5_ks4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3en6_ks5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3en7_abj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ene_npz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ens_ens.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3env_abf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eoc_t2a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eou_pk3.sdf -178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) -178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) -178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) -178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) -178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) -178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) -178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) -178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) -178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) -178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) -178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) -178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) -178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) -178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) -178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) -178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) -178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) -178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) -178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) -178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 26 # gradients -178: ok 27 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) -178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) -178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) -178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) -178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) -178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) -178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) -178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) -178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3epn_irn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3epo_mp5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eq7_x99.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eq8_x98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eq9_x97.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqb_lug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqc_3bm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqf_ksa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqg_4bm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqh_5bm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqp_t95.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eqr_t74.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3erk_sb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3esn_dz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eso_dz2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3esp_dz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ess_18n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3et3_et1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3et7_349.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eta_351.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3etd_b1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3etr_luz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eu5_gbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3euf_bau.sdf -178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) -178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) -178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) -178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) -178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) -178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) -178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) -178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) -178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) -178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) -178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) -178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) -178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) -178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) -178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) -178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) -178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) -178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) -178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) -178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) -178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) -178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) -178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) -178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) -178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) -178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) -178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) -178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) -178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) -178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) -178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) -178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) -178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ewh_k11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ewj_642.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ex8_aif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ey4_352.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eyk_eyk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eyl_smk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ezr_ezr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f07_age.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0b_53r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0q_52v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0t_ncv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0x_53t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f15_hs1.sdf -178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) -178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) -178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) -178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) -178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) -178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) -178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) -178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) -178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) -178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) -178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) -178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) -178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) -178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) -178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) -178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) -178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) -178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) -178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) -178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) -178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) -178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) -178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) -178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) -178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) -178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) -178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) -178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) -178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) -178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) -178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) -178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) -178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) -178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) -178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) -178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f16_hs3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f17_hs4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f18_hs5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f19_hs6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f1a_hs7.sdf -178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) -178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) -178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) -178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) -178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) -178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) -178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) -178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) -178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) -178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) -178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) -178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) -178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) -178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) -178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) -178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) -178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) -178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) -178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) -178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) -178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) -178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) -178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) -178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) -178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) -178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) -178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) -178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) -178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) -178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) -178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) -178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) -178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) -178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) -178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) -178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f1o_2xy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f1q_bce.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f28_s7b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f2n_izz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f2p_s3b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f3t_1au.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f3u_1aw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f3v_1bu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f46_i2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f5l_lb2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f5p_741.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f66_gbl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f66_ihx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f69_xdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f6b_8pa.sdf -178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) -178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) -178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) -178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) -178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) -178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) -178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) -178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) -178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) -178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) -178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) -178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) -178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) -178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) -178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) -178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) -178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) -178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) -178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) -178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) -178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) -178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) -178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) -178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) -178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) -178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) -178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) -178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) -178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f6x_ihh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f78_icf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7b_ag5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7d_p42.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7h_419.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7i_g13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7u_ag4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7z_34o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f80_6hn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f81_stt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f82_353.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f88_2ht.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) -178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) -178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) -178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) -178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) -178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) -178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) -178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) -178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) -178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) -178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) -178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) -178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) -178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) -178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) -178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) -178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) -178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) -178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) -178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) -178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) -178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) -178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) -178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) -178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) -178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) -178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) -178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) -178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) -178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) -178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) -178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) -178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) -178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) -178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) -178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) -178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) -178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) -178: ok 28 # gradients -178: ok 29 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f88_3ht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f8s_pf2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f8z_dh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f9b_pdv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f9n_38m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3faa_55f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fal_lo2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fat_amq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fc2_ibi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fc6_lx2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fc8_ifa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcb_ifb.sdf -178: ---------------------------------------------------------------------------------------- -178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) -178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) -178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) -178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) -178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) -178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) -178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) -178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) -178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) -178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) -178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) -178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) -178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) -178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) -178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) -178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) -178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) -178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) -178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) -178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) -178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) -178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) -178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) -178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) -178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) -178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) -178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) -178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) -178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) -178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) -178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) -178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) -178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) -178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) -178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) -178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) -178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) -178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) -178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) -178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) -178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) -178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) -178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) -178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) -178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) -178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) -178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) -178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) -178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) -178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) -178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) -178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) -178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) -178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) -178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) -178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) -178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) -178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) -178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) -178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) -178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) -178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) -178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) -178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) -178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) -178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) -178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) -178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) -178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) -178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) -178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcf_fcf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fci_3fi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcj_nie.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fck_fck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcl_3fl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fco_iig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcq_m3s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fdc_btf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fdn_mmh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fdz_dg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fed_bix.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fei_ctm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ffi_3ob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fgd_bya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fgo_cza.sdf -178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) -178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) -178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) -178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) -178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) -178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) -178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) -178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) -178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) -178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) -178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) -178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) -178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) -178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) -178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) -178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) -178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) -178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) -178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) -178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) -178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) -178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) -178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) -178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) -178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) -178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) -178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) -178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) -178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) -178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) -178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fh5_24p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fh7_25p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fh8_27p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fhe_28p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fhx_pxl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fi2_jk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fi3_jk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fi4_fi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fj6_cih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fjl_cjh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fjz_gpf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fk7_4dm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkb_tnm.sdf -178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) -178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) -178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) -178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) -178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) -178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) -178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) -178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) -178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) -178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) -178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) -178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) -178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) -178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) -178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) -178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) -178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) -178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) -178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) -178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) -178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) -178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) -178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) -178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) -178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) -178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) -178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) -178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) -178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) -178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) -178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) -178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) -178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) -178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) -178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) -178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) -178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) -178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) -178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkb_tnv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkl_fkl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkn_fkn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fl1_cgp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fl5_txq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3flf_ub3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fli_33y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fln_3fn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3flw_flw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3flz_flz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fmz_2t1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fne_8pc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fnf_jpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fng_jpl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fnh_jpj.sdf -178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) -178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) -178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) -178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) -178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) -178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) -178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) -178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) -178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) -178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) -178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) -178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) -178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) -178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) -178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) -178: ok 30 # gradients -178: ok 31 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) -178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) -178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) -178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) -178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) -178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) -178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) -178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) -178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) -178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) -178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) -178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) -178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) -178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) -178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) -178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) -178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) -178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) -178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) -178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) -178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) -178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) -178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) -178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) -178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) -178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) -178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) -178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) -178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) -178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) -178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) -178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) -178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) -178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) -178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) -178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) -178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) -178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) -178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) -178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) -178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) -178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) -178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) -178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) -178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) -178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) -178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) -178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) -178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) -178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) -178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) -178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) -178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) -183: ok 1 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3foo_pxx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3for_znp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fp0_fp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fpd_q4a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fpm_793.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqe_p5c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqh_057.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqk_79z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqo_n22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqs_585.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqv_11f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr0_ajb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr2_8ca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr3_gds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr4_f8a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr5_i4a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fra_i2h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frb_top.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frc_0hg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frg_sk4.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) -178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) -178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) -178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) -178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) -178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) -178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) -178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) -178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) -178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) -178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) -178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) -178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) -178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) -178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) -178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) -178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) -178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) -178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) -178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) -178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) -178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) -178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) -178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) -178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) -178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) -178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) -178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) -178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) -178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) -178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) -178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) -178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frj_a49.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frz_ag0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fsf_fss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fsk_ro6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fst_mry.sdf -178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) -178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) -178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) -178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) -178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) -178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) -178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) -178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) -178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) -178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) -178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) -178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) -178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) -178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) -178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) -178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) -178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) -178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) -178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) -178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) -178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) -178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) -178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) -178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) -178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) -178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) -178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) -178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) -178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) -178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) -178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) -178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) -178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) -178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ft8_moj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ftu_re2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ftv_11x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fty_3ip.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ftz_848.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu0_22f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu3_92g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu5_492.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu6_80g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu7_d2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu8_3dm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu9_kib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fue_11s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fue_bes.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuf_14o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fug_2e3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuh_5h1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fui_812.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuj_00g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuk_58z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ful_52d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fum_80a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fun_798.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fur_z12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv1_dyh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv2_ndz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv4_1u4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv5_1eu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv8_jk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvf_1jz.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) -178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) -178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) -178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) -178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) -178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) -178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) -178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) -178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) -178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) -178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) -178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) -178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) -178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) -178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) -178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) -178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) -178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) -178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) -178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) -178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) -178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) -178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) -178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) -178: ok 32 # gradients -178: ok 33 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) -178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) -178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) -178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) -178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) -178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) -178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) -178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) -178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) -178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) -178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) -178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) -178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) -178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) -178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) -178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) -178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) -178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) -178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) -178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) -178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) -178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) -178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) -178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) -178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) -178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) -178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) -178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) -178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) -178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) -178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) -178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) -178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) -178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) -178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) -178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) -178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) -178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) -178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvg_ms8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvi_osf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvk_8dx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvl_bhk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvn_9dx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvo_8ep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvp_ub2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fw0_hh3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fw3_ets.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fw9_slx.sdf -178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) -178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) -178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) -178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) -178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) -178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) -178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) -178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) -178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) -178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) -178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) -178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) -178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) -178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) -178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) -178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) -178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) -178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) -178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) -178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) -178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) -178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) -178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) -178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) -178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) -178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) -178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) -178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) -178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) -178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) -178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) -178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) -178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) -178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) -178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fwa_ren.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fx4_fx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fx6_bpx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxp_d38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxv_643.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxw_f10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxz_fll.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 5 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fy1_na1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fy9_xcf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fyk_b98.sdf -178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) -178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) -178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) -178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) -178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) -178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) -178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) -178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) -178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) -178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) -178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) -178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) -178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) -178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) -178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) -178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) -178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) -178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) -178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) -178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) -178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) -178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) -178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) -178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) -178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) -178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) -178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) -178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) -178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzh_3bh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzk_3bk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzl_3fd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzm_3go.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzn_d7k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzr_3jz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzt_4jz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0b_t22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0c_ruf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0e_b49.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0g_rum.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0u_mdy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0w_lgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0x_md7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0y_p9a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g11_p9c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g15_hc6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1f_2om.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1h_h2u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1l_rf2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1m_rf3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1o_rf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1r_fit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1v_5fu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g3e_g3e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g3n_tc8.sdf -178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) -178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) -178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) -178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) -178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) -178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) -178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) -178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) -178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) -178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 34 # gradients -178: ok 35 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) -178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) -178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) -178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) -178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) -178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) -178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) -178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) -178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) -178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) -178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) -178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) -178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) -178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) -178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) -178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) -178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g42_792.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g49_3g4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4f_fpf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4i_d71.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4q_mch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4u_0cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4v_7cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4w_8cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4y_9cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g52_cee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g53_lt1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g58_988.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g5e_q74.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g5h_ytt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g5m_xm5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g6g_g6g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g6h_g6h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g6z_a7t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g70_a5t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g72_a6t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g75_b48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g76_cz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g7b_b47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g7e_b46.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g7w_mlr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g82_mi3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g86_t18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g8e_is1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g8i_ro7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g8o_30x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g90_j72.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g93_pb2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g9l_j67.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g9n_j88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gal_1gn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gam_mxx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gb2_g3b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gb9_a2f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gc4_aaq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gc5_2mq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gc9_b45.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gch_oac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gd2_708.sdf -178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) -178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) -178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) -178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) -178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) -178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) -178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) -178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) -178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) -178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) -178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) -178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) -178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) -178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) -178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) -178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) -178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) -178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) -178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) -178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) -178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) -178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) -178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) -178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) -178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) -178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) -178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) -178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) -178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) -178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) -178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) -178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gdx_4bd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ge7_afq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gen_b43.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gep_24h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3geq_pp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gfe_p37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gfw_s22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggc_h26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggf_gvd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggj_25h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggs_2fd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ghc_ghc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gi2_ghw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gjr_dze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gjw_gjw.sdf -178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) -178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) -178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) -178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) -178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) -178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) -178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) -178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) -178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) -178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) -178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) -178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) -178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) -178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) -178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) -178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) -178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) -178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) -178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) -178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) -178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) -178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) -178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) -178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) -178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) -178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) -178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) -178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) -178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) -178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) -178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) -178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) -178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) -178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) -178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) -178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gk1_32a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gk2_27a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gk4_53a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gkn_bih.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gko_aza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gky_iph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3glz_1bd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gmd_2m3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gn0_dmo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gn7_3gn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gnv_xnz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gnw_xnc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3goi_loi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gok_p4o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gol_xnd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gph_oid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gqe_bcn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gql_gql.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gqy_dzg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gqz_gf7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gr2_gf4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gr4_dyy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3grj_g14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gs0_6bd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gs4_7bd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gsg_gf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gsm_vpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gsy_deh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gt3_brv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gt9_516.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gta_851.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gtc_gtc.sdf -179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gu8_3gu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gub_gub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gur_byg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gus_n11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gv5_adi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gv9_gv9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gvb_3gv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gw5_72x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gwt_066.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gwx_epa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gxl_qig.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gxo_mqa.sdf -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) -178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) -178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) -178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) -178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) -178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) -178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) -178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) -178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) -178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) -178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) -178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) -178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) -178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) -178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) -178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) -178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) -178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) -178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) -178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) -178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) -178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) -178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) -178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) -178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) -178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) -178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) -178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) -178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) -178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) -178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gyn_b42.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gz9_d32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gzj_evs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gzx_bnl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h03_ubp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h06_vbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0a_d30.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0c_ps4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0f_pg5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0q_b37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0s_b38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0v_m2t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0w_n8m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h0y_48b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h10_97b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h1v_tk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h2l_yak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h3c_p1e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h3f_oxm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h3q_h13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h3r_14h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h3s_h15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h3t_16h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h4b_bru.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h4v_dvp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h59_h59.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h5s_h5s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h5u_h5u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h61_enl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h63_nhc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h6k_33t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h6o_d8g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h7w_018.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h82_020.sdf -178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) -178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) -178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) -178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) -178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) -178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) -178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) -178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) -178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) -178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) -178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) -178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) -178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) -178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) -178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) -178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) -178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) -178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) -178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) -178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) -178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) -178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) -178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) -178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) -178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) -178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) -178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) -178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) -178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) -178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) -178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h89_nsx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h8b_nsy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h8c_nsz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h98_b5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9f_92m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9k_ufp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9o_9bd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9r_tak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ha6_2jz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hab_677.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hac_361.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hb4_e2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hc5_82x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hc6_088.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hc8_pd4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hcb_lt2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hcc_lt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hcf_lt5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hch_rsm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hcm_s45.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hcp_fde.sdf -178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) -178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) -178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) -178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) -178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) -178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) -178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) -178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) -178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) -178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) -178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) -178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) -178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) -178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) -178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) -178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) -178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) -178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) -178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) -178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) -178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) -178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) -178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) -178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) -178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) -178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) -178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) -178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) -178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hd2_pe0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hdm_mmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hdn_gmg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hdz_pd6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hek_bd0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hem_d22.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hf6_lx0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hf8_ml0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hfb_ml4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hfg_17r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hfj_dz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hfx_152.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hfz_mty.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hhk_77z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hhm_kwt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hhu_819.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hhx_pyg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hig_brn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hio_c2x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hj8_4cl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hjq_mbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hk1_b64.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hkt_2sd.sdf -178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) -178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) -178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) -178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) -178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) -178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) -178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) -178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) -178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) -178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) -178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) -178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) -178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) -178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) -178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) -178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) -178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) -178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) -178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) -178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) -178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) -178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) -178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) -178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) -178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) -178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) -178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) -178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) -178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) -178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) -178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) -178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) -178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) -178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hkv_3ab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hkw_ix6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hl5_9jz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hl7_i47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hl8_bbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hld_mja.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hlg_lva.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hll_i45.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hmm_855.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hmp_cx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hmv_hbt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hnb_768.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hng_8st.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hnh_ahq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ho0_dkd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ho2_n32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ho9_n3a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hod_zzh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hok_q80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hp9_cf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hpt_yet.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hq5_gkk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hqw_pf4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hqy_pf6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hqz_pf8.sdf -178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) -178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) -178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) -178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) -178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) -178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) -178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) -178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) -178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) -178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) -178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) -178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) -178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) -178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) -178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) -178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) -178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) -178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) -178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) -178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) -178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) -178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) -178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) -178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) -178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) -178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hr1_pf9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hrf_p47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hrr_hc8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hsw_mcw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3huj_agh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hvi_619.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hvj_705.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hvk_719.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hwe_rks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hwg_qed.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxb_bd5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxc_bd6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxd_bd7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxe_bd8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxf_bd9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxy_5al.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hy7_097.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hy9_098.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hyg_099.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hyx_auk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hz5_z64.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0a_2ds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0a_3et.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0a_mcj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0r_rt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0s_rt7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i1y_33n.sdf -180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) -178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) -178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) -178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) -178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) -178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) -178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) -178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) -178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) -178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) -178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) -178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) -178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) -178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) -178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) -178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) -178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) -178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) -178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) -178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) -178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) -178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) -178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) -178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) -178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) -178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) -178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) -178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) -178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) -178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 36 # gradients -178: 1..36 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i28_34n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i4v_3ce.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i4y_35c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i51_45c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i58_7na.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i5n_b2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i5u_5na.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i5z_z48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i60_e86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i64_dna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i65_jz8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i68_j4z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6c_gia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6m_g3x.sdf -172/229 Test #178: test_ffghemical_1 ................ Passed 14.14 sec -test 184 - Start 184: test_ffmmff94_6 - -184: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6" -184: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -184: Environment variables: -184: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -184: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -184: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6o_gr6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6r_j5z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6z_g6x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i7g_732.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i7i_518.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i81_ebi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8p_840.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8r_dtv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8u_18b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8v_0mo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i97_8dr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i9n_avw.sdf -184: # Testing MMFF94 Force Field... -184: ============================== -184: *** Open Babel Error in SafeOpen -184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode -184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt -173/229 Test #184: test_ffmmff94_6 .................. Passed 0.06 sec -test 185 - Start 185: test_ffuff_1 - -185: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1" -185: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -185: Environment variables: -185: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -185: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ia6_unt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iad_15x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iak_ev1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ic0_b77.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3idp_l1e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iej_599.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ies_m24.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ig6_438.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3igv_b80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ii5_831.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iiq_jza.sdf -185: # Testing UFF Force Field... -182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iiu_pid.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ijj_avr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ijj_en1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ik9_bob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ikd_j9z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ikg_j8z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3il5_b82.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3il6_b83.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ilo_ph2.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ip0_hhr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iph_g11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ips_o90.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ipu_o40.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ipx_b86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ipy_b87.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ir7_md1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iro_2cy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3irx_udr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3is9_ac7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3isj_a8d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3itz_p66.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iu2_096.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iu7_fcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iu8_t03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iu9_t07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iub_fg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iue_fg3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ivc_fg4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ivg_fg5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ivh_1li.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ivx_fg6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iw2_eko.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iw4_lw4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iw6_pp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iw7_bog.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iw7_ipk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iw8_hiz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iwl_tce.sdf -27: ============================== -27: *** Open Babel Error in CalcCanonicalLabels -27: maximum time exceeded... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iww_yze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iwx_cpt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ix3_ohn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ix4_tx1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ix8_tx3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ixp_834.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpn_g2c.sdf -185: ok 1 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpo_g1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpp_g1m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpq_gbr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpr_g2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jps_gfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpt_gfc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpu_ty4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpv_1dr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3js2_vm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsi_wtc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsu_ka5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsw_jar.sdf -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsx_cc2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jtk_x55.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jut_gtq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jvh_hhv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jvr_agx.sdf -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jvs_agy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jwq_via.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jww_ji4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jxw_lxg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jy0_lyg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jy9_jzh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jya_lwg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jyj_jzi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jzk_yin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k0v_dxi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k14_535.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k1o_poz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k1w_bfx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k1x_dbx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k22_jzs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k23_jzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k2x_i5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3b_l31.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3h_bye.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3j_f4c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3l_dbs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3l_mck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k45_51p.sdf -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) -185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) -185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) -185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) -185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) -185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 2 # gradients -185: ok 3 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) -185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) -185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) -185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) -185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) -185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) -185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) -185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) -185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) -185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) -185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) -185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) -185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) -185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) -185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) -185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) -185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) -185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) -185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) -185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) -185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) -185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) -185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) -185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) -185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) -185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) -185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) -185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) -185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 4 # gradients -185: ok 5 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) -185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) -185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) -185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) -185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) -185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) -185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) -185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) -185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) -185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) -185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) -185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) -185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) -185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) -185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) -185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) -185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) -185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) -185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) -185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) -185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) -185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) -185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) -185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) -185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) -185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) -185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) -185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) -185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) -185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) -185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) -185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) -185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) -185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) -185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) -185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) -185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) -185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) -185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 6 # gradients -185: ok 7 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) -185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) -185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) -185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) -185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) -185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) -185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) -185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) -185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) -185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) -185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) -185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) -185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) -185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) -185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) -185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) -185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) -185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) -185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) -185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) -185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) -185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) -185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) -185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) -185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) -185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) -185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) -185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) -185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) -185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) -185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) -185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 8 # gradients -185: ok 9 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) -185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) -185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) -185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) -185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) -185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) -185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) -185: torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) -185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) -185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) -185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) -185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) -185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) -185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) -185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) -185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) -185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) -185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) -185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) -185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) -185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) -185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) -185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) -185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) -185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) -185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) -185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) -185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) -185: angle ( 0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) -185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) -185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) -185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) -185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) -185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) -185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) -185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) -185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) -185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) -185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) -185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) -185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) -185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) -185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 10 # gradients -185: ok 11 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) -185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) -185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) -185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) -185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) -185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) -185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) -185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) -185: torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) -185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) -185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) -185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) -185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) -185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) -185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) -185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) -185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) -185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) -185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) -185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) -185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) -185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) -185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) -185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) -185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) -185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) -185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) -185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) -185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) -185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) -185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) -185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) -185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) -185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) -185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) -185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) -185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) -185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) -185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k47_d09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k4f_q86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k56_is3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k5e_k5e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k5k_dxq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k5v_stj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k6l_2bb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k6p_5fb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8o_229.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8q_22a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8s_z27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8x_b89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k98_1rc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k9w_4ps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ka0_mk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kaa_psf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kab_4bl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kac_4bx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kad_4c0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kaf_4d9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kag_4d7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kah_4dh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kai_4fi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kb7_071.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kba_wow.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kbo_ndb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kbz_2t4.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) -185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) -185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) -185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) -185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) -185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) -185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 12 # gradients -185: ok 13 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) -185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) -185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) -185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) -185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) -185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) -185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) -185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) -185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) -185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) -185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) -185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) -185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) -185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) -185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) -185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) -185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) -185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) -185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) -185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) -185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kc0_2t5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kc1_2t6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kc3_mk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kce_4by.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcf_jzo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kck_3kc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcx_cql.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcy_hqy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kds_nhx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kdt_7ha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kdu_nks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ke1_829.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ke8_eip.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) -185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) -185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) -185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) -185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) -185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) -185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) -185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) -185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) -185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) -185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) -185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) -185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) -185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) -185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) -185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) -185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) -185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) -185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) -185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) -185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) -185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) -185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) -185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) -185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) -185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) -185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) -185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) -185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) -185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) -185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) -181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) -185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) -185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) -185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) -185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) -185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) -185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) -185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) -185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) -185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) -185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) -185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) -185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) -185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) -185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) -185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) -185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) -185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) -185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) -185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) -185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) -185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) -185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) -185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) -185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) -185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) -185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) -185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) -185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) -185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) -185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) -185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) -185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kec_3ke.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ked_dab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kee_30b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kef_dma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kej_3ej.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kek_3ek.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf4_b90.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf7_l9g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfa_b91.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfc_61x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfj_yen.sdf -185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) -185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) -185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) -185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) -185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) -185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) -185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) -185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) -185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) -185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) -185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) -185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) -185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) -185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) -185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) -185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) -185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) -185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) -185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) -185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) -185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) -185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) -185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) -185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) -185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) -185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) -185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) -185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfx_mcy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfy_jzm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kga_lx9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kgp_4az.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3khj_c64.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3khv_4al.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki0_g9d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki1_g9f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki2_g9g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki3_g9h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki4_g9p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki5_g9m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki6_g9l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki7_g9i.sdf -185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) -185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) -185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) -185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) -185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) -185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) -185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) -185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) -185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) -185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) -185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) -185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) -185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) -185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) -185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) -185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) -185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) -185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) -185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) -185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) -185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) -185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) -185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) -185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kid_2bs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kiv_aca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kjs_dq1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kjs_nap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kkm_gnp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kkt_0cp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kku_b95.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kkv_b99.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kl6_443.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3klp_b81.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3km4_22x.sdf -185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) -185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) -185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) -185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) -185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) -185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) -185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) -185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) -185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) -185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) -185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) -185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) -185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) -185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) -185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) -185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) -185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) -185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, 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0.00, 0.00) -185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) -185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) -185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) -185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) -185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3km8_9di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmc_403.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kme_z59.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmg_538.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmr_eqn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmz_eqo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ko0_tfp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koh_oio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koo_24d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kox_z98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koy_z97.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kpy_es2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kpz_zne.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqm_es3.sdf -185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) -185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) -185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) -185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) -185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) -185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) -185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) -185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) -185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) -185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) -185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) -185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) -185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) -185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) -185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) -185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) -185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) -185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) -185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) -185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) -185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) -185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) -185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) -185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) -185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) -185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) -185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) -185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) -185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) -185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) -185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqo_es4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqp_es5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqq_es6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqr_ope.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqs_ax7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqt_es7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqv_fan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqw_es9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqy_es0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kr1_vgd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kr2_et2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krj_krj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krl_krl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krq_3tr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kry_3kr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksl_szh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksq_z96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksw_vnf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kt0_emn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kv2_nnh.sdf -185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) -185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) -185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) -185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) -185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) -185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) -185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) -185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) -185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) -185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) -185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) -185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) -185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) -185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) -185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) -185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) -185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) -185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) -185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) -185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) -185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) -185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) -185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 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0.00) -185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) -185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) -185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) -185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) -185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) -185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) -185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) -185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) -185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) -185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) -185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) -185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) -185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) -185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) -185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) -185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0l_hc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0n_s5p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0t_z94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0v_724.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l13_jzw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l16_jzx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l17_jzy.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) -185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) -185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) -185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) -185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) -185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) -185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) -185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) -185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) -185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) -185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) -185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) -185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) -185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) -185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) -185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) -185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) -185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) -185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) -185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l1b_635.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l1m_hqi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l1s_z92.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l2u_elv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l30_dbw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3a_625.sdf -185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) -185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) -185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) -185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) -185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) -185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) -185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) -185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) -185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) -185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) -185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 14 # gradients -185: ok 15 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) -185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) -185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) -185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) -185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) -185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) -185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) -185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) -185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) -185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) -185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) -185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3l_l3l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3m_a92.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3n_lsw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4t_bj1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4u_dsk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4v_ktl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4x_nr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4y_nr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l54_lxx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l5p_428.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l5s_88x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l5t_956.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l5u_zec.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l7g_m44.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l7k_c2g.sdf -185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) -185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) -185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) -185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) -185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) -185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) -185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) -185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) -185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) -185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) -185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) -185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) -185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) -185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) -185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) -185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) -185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) -185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) -185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) -185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) -185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) -185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) -185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) -185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) -185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) -185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) -185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) -185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) -185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) -185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) -185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) -185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) -185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) -185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) -185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) -185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) -185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) -185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) -185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) -185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) -185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) -185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) -185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) -185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) -185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) -185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) -185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) -185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) -185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) -185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) -185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) -185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) -185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) -185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) -185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) -185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) -185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) -185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) -185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) -185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) -185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) -185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) -185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) -185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) -185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) -185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) -185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) -185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) -185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) -185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) -185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) -185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) -185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) -185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) -185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) -185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) -185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) -185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) -185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) -185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) -185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) -185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) -185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) -185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) -185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) -185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) -185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) -185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) -185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m08_rar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m0w_p77.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m11_aki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1o_cjz.sdf -185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) -185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) -185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) -185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) -185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) -185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) -185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) -185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 16 # gradients -185: ok 17 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) -185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) -185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) -185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( -0.049, -281.337, -143.091) ( 0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, -0.352) ( 0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) -185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1s_dw1.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1z_bmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2j_f5m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2n_j74.sdf -185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) -185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) -185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) -185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) -185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) -185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) -185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) -185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) -185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) -185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) -185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) -185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) -185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) -185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) -185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) -185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) -185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) -185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2w_l8i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2x_bex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m35_m35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3x_js7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3z_3f5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m42_hgf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m50_ebt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m51_yr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5c_pa9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5e_jdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m67_e36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m6f_bjz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m6g_lo3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8q_djz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8r_hxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m8s_hxb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m96_e38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m98_e02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ma3_01i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mag_3ma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3max_llx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mb7_14i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mbl_lsg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mbm_717.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mct_3mc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mcy_zh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mdc_gtf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mdm_fjz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mdr_gjz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mdv_cl6.sdf -185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) -185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) -185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) -185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) -185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) -185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) -185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) -185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) -185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) -185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) -185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) -185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) -185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) -185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, -0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3me3_3sz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3me6_cge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mee_t27.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mf5_hjz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mfh_dtp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mfv_z70.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mfw_b3u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mg3_ech.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhj_m3f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhl_j71.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhm_j75.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhw_abv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mj1_614.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mj2_mjg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mj5_grm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjl_2ai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjm_ncd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjn_rnp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjw_wyf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjx_bit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mke_cb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mkn_dnb.sdf -185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) -185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) -185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) -185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) -185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) -185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) -185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) -185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) -185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) -185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) -185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) -185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) -185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) -185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (143.041, -0.049, 281.242) (143.058, -0.000, 281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mkp_sgn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mks_c1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ml2_su0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ml8_ml8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ml9_ml9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mla_jjz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mlb_ljz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mmx_kjz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mna_dwh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mnp_dex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mnr_sd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mo2_e67.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mo5_e72.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3moo_vea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mow_b2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mpf_n2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mpm_5lk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mq4_z99.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mqe_416.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mqf_20x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mrt_12e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mrv_16f.sdf -185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) -185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) -185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) -185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) -185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) -185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) -185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) -185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) -185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) -185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) -185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) -185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) -185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, -0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) -185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) -185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) -185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mrx_17s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms2_18s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms3_anl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms4_21n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms5_oga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms5_ree.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms7_22s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms9_ms9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msa_b3r.sdf -179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msc_24s.sdf -185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) -185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (143.041, -0.049, -281.337) (143.058, -0.000, -281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( 0.325, -0.005, 0.101) ( 0.338, -0.000, 0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) -185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) -185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) -185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) -185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) -185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) -185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) -185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) -185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) -185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mss_ms7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msx_mgf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt7_16o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt8_17t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt9_18o.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mzb_bhr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n0n_p9b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n0t_opy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n1v_3n1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n1w_3n2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2e_osa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2p_ayx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2r_xjh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2u_d3x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2v_jt5.sdf -185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) -185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) -185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-143.091, -0.049, 281.242) (-143.058, 0.000, 281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) -185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) -185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) -185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) -185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) -185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) -185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) -185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) -185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) -185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) -185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2y_tef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n31_fca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n33_aes.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n36_gla.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n8n_n88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n9r_td3.sdf -185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) -185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) -185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) -185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) -185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) -185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) -185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) -185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) -185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) -185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) -185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) -185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) -185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) -185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) -185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-143.091, -0.049, -281.337) (-143.058, 0.000, -281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( -0.352, -0.005, 0.101) ( -0.338, 0.000, 0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n9s_td4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3na0_2dc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3na1_hcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nal_dbk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nam_otk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nam_pty.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nan_hz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nay_mp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nb5_r21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbe_dld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbk_pns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbp_jgz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbw_tr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc2_quz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc4_26o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc6_piw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc9_tr3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nca_tr2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ncz_3nc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nd7_pny.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ndm_3nd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3neo_g24.sdf -185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) -185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) -185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) -185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) -185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) -185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) -185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) -185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) -185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) -185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) -185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) -185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) -185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) -185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf6_imv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf7_ciw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf8_cdq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf9_cd9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfa_cbj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfb_oae.sdf -185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) -185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) -185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) -185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) -185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) -185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) -185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) -185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) -185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) -185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) -185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) -185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) -185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, 0.006, 0.012) ( 0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 18 # gradients -185: ok 19 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) -185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) -185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) -185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) -185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) -185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) -185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) -185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) -185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) -185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) -185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) -185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) -185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) -185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) -185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) -185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) -185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) -185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) -185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) -185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) -185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) -185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) -185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) -185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) -185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) -185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) -185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) -185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) -185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) -185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) -185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) -185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) -185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) -185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) -185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) -185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) -185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) -185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) -185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) -185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) -185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) -185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) -185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) -185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) -185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) -185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) -185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) -185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) -185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) -185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) -185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) -185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) -185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) -185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) -185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) -185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) -185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) -185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) -185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) -185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) -185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) -185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) -185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) -185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) -185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) -185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) -185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) -185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) -185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) -185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) -185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) -185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) -185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) -185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) -185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) -185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) -185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) -185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) -185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) -185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) -185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) -185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) -185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) -185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) -185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) -185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) -185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) -185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) -185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfr_ewq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhf_vvv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhj_a2z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhk_vap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhl_ytr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhp_hgz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhr_rzw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhu_m42.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhw_zxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhy_a7b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nif_nif.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nj1_pyv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nj4_afx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3njo_p2m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3njq_njq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3njy_8xq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nko_nko.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nkq_nkq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nkr_nkr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlb_5be.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nld_jss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlt_3xf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlu_3xb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlv_3xa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nly_3xc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nly_h4b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlz_3xd.sdf -185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) -185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) -185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) -185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) -185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) -185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) -185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) -185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) -185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) -185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) -185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) -185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) -185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) -185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 20 # gradients -185: ok 21 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) -185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) -185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) -185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) -185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nm0_3xe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nmq_7pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nn7_bxa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nnu_edb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nnv_437.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nny_59r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nod_sci.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nox_6a5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3npr_ps7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nq9_oca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nr9_nr9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nri_dh7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nrm_nrm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ns1_pm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ns9_ns9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nsg_tam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nsq_chz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nt5_ise.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntb_t1n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nte_i3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntg_d72.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntp_rzd.sdf -185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) -185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) -185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) -185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) -185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) -185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) -185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) -185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) -185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) -185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) -185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) -185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) -185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) -185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) -185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) -185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) -185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) -185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) -185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) -185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) -185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) -185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) -185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) -185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) -185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) -185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) -185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) -185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nty_5p3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntz_3tz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nu0_3tu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nun_jmz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nup_3nu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nus_jnz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nuu_joz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nux_3nv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nuy_jpz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nvz_i3a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw2_mpw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw5_lgx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw6_lgw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw7_lgv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw9_637.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nwb_659.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nwe_662.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nww_3nw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nx7_nhk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nxo_d2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nxt_d2e.sdf -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) -185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) -185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) -185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) -185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) -185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) -185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) -185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) -185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) -185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) -185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o23_mqy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o2f_p54.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o2k_qrp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o2m_46a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o2n_mzx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o2x_3o2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o2y_plm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o3j_bb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o50_lje.sdf -185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) -185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) -185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) -185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) -185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) -185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) -185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) -185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) -185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) -185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) -185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) -185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) -185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) -185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) -185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) -185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) -185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) -185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o64_786.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o6j_hqn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o6o_94m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o73_o73.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o76_gtb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o7u_o7u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o8a_o8a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o8g_o8g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o8h_o8h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o8i_m1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o95_01t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o96_iqo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o99_k13.sdf -185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) -185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) -185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) -185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) -185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) -185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) -185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) -185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) -185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) -185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) -185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) -185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) -185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) -185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) -185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) -185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) -185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) -185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) -185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) -185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) -185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) -180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) -180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) -180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) -180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) -180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) -180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) -180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) -180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) -180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) -180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) -180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) -180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) -180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) -180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) -180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) -180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) -180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) -180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) -180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) -180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) -180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) -180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) -180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) -180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) -180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) -180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) -180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) -180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) -180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) -180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) -180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) -180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) -180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) -180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) -180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) -180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) -180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) -180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) -180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) -180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) -180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9a_k14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9b_k2a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9c_k20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9d_k19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9e_a60.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9f_k2d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9g_f53.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9h_k2e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9i_a61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9j_rp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9k_ett.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9l_lpn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9m_bez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3o9v_10t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oad_lpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oag_lpq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oaw_oaw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oax_id3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oc0_b2q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ocb_xm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3occ_dih.sdf -185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) -185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) -185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) -185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) -185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) -185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) -185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) -185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) -185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) -185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) -185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) -185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) -185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) -185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) -185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) -185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) -185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) -185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) -185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ocg_ocg.sdf -180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) -180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) -180: ok 2 # gradients -180: ok 3 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : fadvub.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3och_2mx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ocw_3am.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ocx_2am.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ocz_sra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3odk_odk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oe4_610.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oe5_611.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oe8_itd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oel_dgl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oem_oem.sdf -185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) -185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) -185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) -185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) -185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) -185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) -185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) -185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) -185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) -185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) -185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) -185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) -185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) -185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) -185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) -185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) -185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) -185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) -185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) -185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) -185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) -185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) -185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ogq_ab1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ogt_fmv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ohl_ohl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oho_z79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oi7_oi7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oia_a31.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oil_vz5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ojf_imj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ojs_xjs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oju_ssj.sdf -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) -185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) -185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) -185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) -185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) -185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) -185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) -185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) -185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) -185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) -185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) -185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) -185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) -185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) -185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) -185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) -185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) -185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) -185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3okh_okh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oki_oki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oku_vz4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ol5_saw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3olf_olf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ols_est.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3olt_acd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3olu_1ag.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omc_2mr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omk_omk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omm_omm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omo_wv7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omp_w14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omq_w23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3omu_ibd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oob_kdh.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) -185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) -185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) -185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) -185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) -185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) -185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) -185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) -185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) -185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) -185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) -185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) -185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) -185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) -185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) -185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) -185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) -185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) -185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) -185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oof_oof.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ook_ook.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oom_507.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oot_ssr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3op5_reb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3opm_lui.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oq1_3oq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oqf_s51.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oqj_3cx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oqk_s52.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3orn_3or.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oro_ags.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3os3_3os.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3os8_kn0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3osa_kn3.sdf -185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) -185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) -185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) -185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) -185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) -185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) -185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) -185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) -185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) -185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) -185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) -185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) -185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) -185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) -185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) -185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) -185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) -185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) -185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) -185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3osh_oin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ot3_22k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ot8_mi5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3otq_mzl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ouh_014.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oui_42z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovm_mzc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovr_5sp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovv_1sb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovv_bud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ovz_o96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ow3_smy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owd_mey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owh_52x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owj_1el.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owk_18e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owl_19e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3own_3ox.sdf -185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) -185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) -185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) -185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) -185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) -185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) -185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) -185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) -185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) -185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) -185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) -185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) -185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) -185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) -185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) -185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) -185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) -185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) -185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owp_2sb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3owx_xra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ox1_695.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ox2_79x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ox3_4x4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oxi_syy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oxt_3sb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oy1_589.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oy3_xy3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oya_rlt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyc_zzw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyd_zzv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oye_zyy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyf_zyp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyg_zyo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyh_zyn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oyl_zzx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oz0_3oz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oz1_bmb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozg_ssi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozj_bgv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozr_ozr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozs_ozs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozt_ozz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozu_x89.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozv_ecn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozw_dgg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ozw_kkk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p0g_p0g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p0m_4sb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p0p_nnf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p0q_nnl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p1f_3pf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p2b_p2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p2v_doy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p3g_3p3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p3r_3m1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p3s_3m2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p3t_3m3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p3u_3m4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p4w_dsf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p50_plc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p5k_p5k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p5r_fgg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6d_zgb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6e_zgc.sdf -185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) -185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) -185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) -185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) -185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) -185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) -185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) -185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) -185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) -185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) -185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) -185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) -185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) -185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) -185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) -185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) -185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) -185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) -185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) -185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6f_fbz.sdf -182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) -185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) -185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) -185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) -185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) -185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) -185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) -185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 22 # gradients -185: ok 23 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) -185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) -185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) -185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) -185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) -185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) -185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) -185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) -185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) -185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) -185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) -185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) -185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) -185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) -185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) -185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) -185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) -185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6n_dso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6o_etg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6p_a6b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6t_sbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6x_c3q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p76_p76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p78_p78.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p79_p79.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p7a_p7a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p7b_p7b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p88_p88.sdf -185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) -185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) -185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) -185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) -185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) -185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) -185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) -185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) -185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) -185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) -185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) -185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) -185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) -185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) -185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) -185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) -185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) -185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) -185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) -185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) -185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) -185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) -185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) -185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) -185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) -185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) -185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) -185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) -185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) -185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) -185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) -185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) -185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p89_89p.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) -185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) -185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) -185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) -185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) -185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) -185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) -185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) -185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) -185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) -185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) -185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) -185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) -185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) -185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) -185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) -185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) -185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) -185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) -185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) -185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) -185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) -185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) -185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) -185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) -185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) -185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) -185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) -185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) -185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) -185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8h_p8h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8n_l4t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8o_l5t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8p_ln6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8x_zyd.sdf -185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) -185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) -185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) -185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) -185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) -185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) -185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) -185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) -185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) -185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) -185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) -185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) -185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) -185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) -185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) -185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) -185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) -185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) -185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) -185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) -185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) -185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) -185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) -185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) -185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) -185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) -185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) -185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) -185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) -185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) -185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) -185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) -185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) -185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) -185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) -185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) -185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) -185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) -185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) -185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) -185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) -185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcb_3hb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pce_3hp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcf_fhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pch_chb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pci_ihb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcj_ino.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pck_nno.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcu_lx8.sdf -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) -185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) -185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) -185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) -185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) -185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) -185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) -185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) -185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) -185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) -185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) -185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) -185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) -185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) -185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) -185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) -185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) -185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) -185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) -185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) -185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) -185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) -185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) -185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) -185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) -185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcw_fbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pd4_a3g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pd8_ha7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pd9_ha5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pdc_zyi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pdj_3pj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pdq_kc6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pe1_3ng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pe2_e1b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pe6_zyh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pec_zyg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ped_zyf.sdf -185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) -185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) -185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) -185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) -185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) -185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) -185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) -185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) -185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) -185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) -185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) -185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) -185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) -185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) -185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) -185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) -185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) -185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) -185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) -185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 24 # gradients -185: ok 25 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) -185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) -185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) -185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) -185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) -185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) -185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) -185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) -185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) -185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) -185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) -185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) -185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) -185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) -185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) -185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) -185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) -185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) -185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) -185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) -185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) -185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) -185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) -185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) -185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) -185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) -185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) -185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) -185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) -185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3peq_3eq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pfp_035.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pfp_036.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pgi_f41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pgl_rzx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pgq_gy3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3phe_c9a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3phj_dhk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pi5_3p5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pix_027.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3piz_03c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj1_lhl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj2_04k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj3_04l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj8_404.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pjc_pjc.sdf -185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) -185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) -185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) -185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) -185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) -185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) -185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) -185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) -185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) -185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) -185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) -185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) -185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) -185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) -185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) -185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) -185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) -185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) -185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) -185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) -185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) -185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) -185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) -185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) -185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) -185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) -185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) -185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) -185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) -185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) -185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) -185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) -185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) -185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) -185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) -185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) -185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) -185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) -185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) -185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) -185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) -185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) -185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) -185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) -185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) -185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) -185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) -185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) -185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) -185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) -185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pka_y02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pkc_y08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pkd_y10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pld_f90.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pll_f06.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3plz_470.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pm4_f5n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pml_1gc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pmu_f7l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pmy_41l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pn1_ivh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pn3_pn3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pne_8ax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pnf_8bx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pnh_8cx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3po4_dds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3poo_s69.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pp0_03q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pp1_izg.sdf -185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) -185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) -185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) -185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) -185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) -185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) -185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) -185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) -185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) -185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) -185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) -185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) -185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) -185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) -185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) -185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) -185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) -185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) -185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) -185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) -185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) -185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) -185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) -185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) -185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) -185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) -185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) -185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) -185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) -185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) -185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) -185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) -185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) -185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) -185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) -185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) -185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) -185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) -185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) -185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) -185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) -185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) -185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) -185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) -185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) -185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) -185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) -185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) -185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) -185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) -185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) -185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) -185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) -185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) -185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) -185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) -185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) -185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) -185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) -185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ppk_fni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ppm_jg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ppo_dck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pr2_7mn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pre_3re.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3prf_fp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pri_fp4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3prz_3rz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps1_zh2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps2_zh4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps3_l53.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps6_3ps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3psb_sm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3psy_rb9.sdf -185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) -185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) -185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) -185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) -185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) -185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) -185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) -185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) -185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) -185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) -185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) -185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) -185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) -185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) -185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) -185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) -185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) -185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) -185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) -185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) -185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) -185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 26 # gradients -185: ok 27 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ptg_932.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ptq_nfg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pup_os1.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 18 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 26 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pvg_k68.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pvu_qrw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pvw_qrx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pwd_cz0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pwh_zma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3px8_jp2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3px9_jp3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pxk_pxk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pyb_a3c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pyh_3yh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pyy_3yy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pz3_pz3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pz4_3pz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pze_cfk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q0t_lge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q0u_ll3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q0v_ll4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q0w_ll5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q1m_m4a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q2f_oam.sdf -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q2g_qgf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q2h_qhf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q2z_d9a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q30_d61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q32_j2i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q3d_puy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q3k_d90.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q3s_o8b.sdf -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) -185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) -185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) -185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) -185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) -185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 28 # gradients -185: ok 29 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) -185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) -185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) -185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) -185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) -185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) -185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) -185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) -185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) -185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) -185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) -185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) -185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) -185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) -185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) -185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) -185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) -185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) -185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) -185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) -185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) -185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) -185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) -185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) -185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) -185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) -185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) -185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) -185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) -185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) -185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) -185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) -185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) -185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) -185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) -185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) -185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) -185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) -185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) -185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) -185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) -185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) -185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) -185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) -185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) -185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) -185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) -185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) -185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) -185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) -185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) -185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) -185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q3t_rx0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q43_d66.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q44_d50.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q4b_rx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q4c_rsw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q4u_ldn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q5h_rx6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q5r_kan.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q5s_ach.sdf -185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) -185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) -185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) -185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) -185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) -185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) -185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) -185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) -185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) -185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) -185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) -185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) -185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) -185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) -185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) -185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) -185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) -185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) -185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) -185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) -185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) -185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) -185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) -185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) -185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) -185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) -185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) -185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) -185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) -185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) -185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) -185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) -185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) -185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) -185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) -185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) -185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) -185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) -185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) -185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) -185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) -185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) -185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) -185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) -181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) -185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) -185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) -185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) -185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) -185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) -185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) -185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) -185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) -185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) -185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) -185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) -185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) -185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) -185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) -185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) -185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) -185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) -185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) -185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) -185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) -185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) -185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) -185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) -185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) -185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) -185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) -185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q6w_q6w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q6x_zz7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q6y_s47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q77_2hy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q7d_npx.sdf -185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) -185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) -185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) -185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) -185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) -185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) -185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 30 # gradients -185: ok 31 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) -185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) -185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) -185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) -185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) -185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) -185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) -185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) -185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) -185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) -185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) -185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) -185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) -185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) -185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) -185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) -185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) -185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) -185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) -185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) -185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) -185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) -185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) -185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) -185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) -185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) -185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) -185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) -185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) -185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) -185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) -185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) -185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) -185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) -185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) -185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) -185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) -185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) -185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) -185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) -185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) -185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) -185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) -185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) -185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) -185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) -185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) -185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) -185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) -185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) -185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) -185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) -185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) -185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) -185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) -185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) -185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) -185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) -185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) -185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) -185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) -185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) -185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) -185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) -185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) -185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) -185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) -185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) -185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) -185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) -185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q7j_fbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q8h_ao9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q92_xnb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q96_0nf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q9c_q9c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q9e_sp5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3q9k_fte.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qa2_xna.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qaa_g04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qai_xnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qak_uka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qaq_qaq.sdf -185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) -185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) -185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) -185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) -185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) -185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) -185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) -185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) -185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) -185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) -185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) -185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) -185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) -185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) -185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) -185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) -185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) -185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) -185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) -185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) -185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) -185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) -185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) -185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) -185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) -185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) -185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) -185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) -185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) -185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) -185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) -185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) -185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) -185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) -185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) -185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) -185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) -185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) -185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) -185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) -185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) -185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) -185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qar_qar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qbf_jhg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qbj_nxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qbn_e9z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qc4_mp7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qce_nxy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qch_nx2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qci_nx3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcj_nx4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qck_nx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcl_nxv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcm_nxw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcq_3q0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcs_3q1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcx_3q2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qcy_3q3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qd0_3q4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qd3_3q5.sdf -185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) -185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) -185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) -185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) -185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) -185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) -185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) -185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 32 # gradients -185: ok 33 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) -185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) -185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) -185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) -185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) -185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) -185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) -185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) -185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) -185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) -185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) -185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) -185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) -185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) -185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) -185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) -185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) -185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) -185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) -185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) -185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) -185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) -185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) -185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) -185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) -185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) -185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) -185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) -185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) -185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) -185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) -185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) -185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) -185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) -185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) -185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) -185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) -185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) -185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) -185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) -185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) -185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) -185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) -185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) -185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) -185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) -185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) -185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) -185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qd4_3q6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qe4_4cf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qel_qel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qem_qem.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qen_5bt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qeo_llt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qf1_pze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qf9_nm8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qfv_nm7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgd_26s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qge_26f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgf_46f.sdf -185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) -185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) -185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) -185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) -185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) -185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) -185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) -185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) -185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) -185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) -185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) -185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) -185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) -185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) -185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) -185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) -185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) -185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) -185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) -185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) -185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) -185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) -185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) -185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) -185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) -185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) -185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) -185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) -185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) -185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) -185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) -185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) -185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) -185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) -185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) -185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) -185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) -185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) -185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) -185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) -185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) -185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) -185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) -185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) -185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) -185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) -185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) -185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) -185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) -185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgg_63f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgi_33f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgw_l7a.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyo_q24.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyw_6pb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyz_z8b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r01_une.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r02_unm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r04_unq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r0f_ag7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r0i_c0k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r0t_fu9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r1n_05b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r21_d36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r22_d37.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r30_cd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r33_6me.sdf -185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) -185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) -185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) -185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) -185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) -185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) -185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) -185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) -185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) -185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) -185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 34 # gradients -185: ok 35 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) -185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) -185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) -185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) -185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) -185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) -185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) -185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) -185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) -185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) -185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) -185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r49_q8a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r4g_4so.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r4o_fu3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r4p_fu7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r54_fp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r57_n3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r58_nps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r59_3ao.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r5m_mlo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r5q_fu1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r6c_17n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r6t_lu1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7l_pal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7o_m61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7q_fav.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7r_faz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r88_14f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8a_hig.sdf -185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) -185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) -185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) -185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) -185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) -185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) -185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) -185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) -185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) -185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) -185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) -185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) -185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) -185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) -185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) -185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) -185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) -185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) -185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) -185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) -185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) -185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) -185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) -185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) -185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) -185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) -185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) -185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) -185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) -185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) -185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) -185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8h_zom.sdf -185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) -185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) -185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) -185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) -185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) -185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) -185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) -185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) -185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) -185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) -185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) -185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) -185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) -185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) -185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) -185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) -185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) -185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) -185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) -185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) -185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) -185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) -185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) -185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) -185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) -185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) -185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) -185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) -185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8i_xcx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r91_06h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r92_06j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rad_nfx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ral_04z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ras_dcv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ras_fm5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rba_cod.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcf_bs4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rci_m3i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcj_3rc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rck_1fp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcl_5ao.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rd9_msy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rda_mio.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdb_5mz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdd_ea4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdp_nmf.sdf -185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) -185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) -185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) -185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) -185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) -185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) -185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) -185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) -185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) -185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) -185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) -185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) -185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) -185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) -185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) -185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) -185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) -185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) -185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) -185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) -185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) -185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) -185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) -185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) -185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) -185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) -185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) -185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) -185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3re4_to1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rey_xac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rfm_cff.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rga_lsb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rgf_bax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rgt_ez4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rh4_ddg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rhk_m97.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rhx_3rh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ric_cis.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rik_3ri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ril_3rk.sdf -185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) -185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) -185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) -185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) -185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) -185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) -185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) -185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) -185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) -185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) -185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) -185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) -185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) -185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) -185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) -185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) -185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) -185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) -185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) -185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) -185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) -185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) -185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) -185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) -185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) -185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) -185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) -185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) -185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) -185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) -185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) -185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rin_i2o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rix_923.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rji_6cf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rjw_ciq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rke_mzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rlb_vib.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rlj_rlj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rll_rll.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rm4_3rm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rm6_18z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rm8_rm8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rm9_613.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rme_rme.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rmf_20z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rn6_iga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ro4_lj9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ro5_lgh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ro7_tdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3roc_29a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rog_t3p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3roy_22z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rpo_24z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rps_4b0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rpv_26z.sdf -185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) -185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) -185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) -185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) -185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) -185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) -185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) -185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) -185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) -185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) -185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) -185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) -185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) -185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) -185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) -185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) -185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) -185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) -185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) -185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) -185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) -185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) -185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) -185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) -185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) -185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) -185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) -185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) -185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) -185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) -185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) -185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) -185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) -185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) -185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) -185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) -185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) -185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) -185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) -185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) -185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) -185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) -185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) -185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) -185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) -185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rqj_y2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rqk_x2c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rqo_x2d.sdf -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) -185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) -185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) -185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) -185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) -185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) -185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) -185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) -185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) -185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) -185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) -185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) -185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) -185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) -185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) -185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) -185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) -185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) -185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) -185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) -185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) -185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) -185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) -185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) -185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rqp_x2e.sdf -61: 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( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) -185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) -185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) -185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) -185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sa9_a68.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3saa_77f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sab_f78.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sac_af8.sdf -185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) -185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) -185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) -185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) -185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) -185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) -185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) -185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) -185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) -185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 36 # gradients -185: 1..36 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sad_040.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sap_e2i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sax_e50.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3say_oft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3saz_043.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sb0_i93.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sc1_3s1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3scs_glf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3scu_ce5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3scz_hpa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sd0_tsk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sd5_sd5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdf_ltc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdg_3se.sdf -174/229 Test #185: test_ffuff_1 ..................... Passed 10.27 sec -test 186 - Start 186: test_formalcharge_1 - -186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" -186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -186: Environment variables: -186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -186: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdv_911.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sdx_gcy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sec_pfu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sfc_s53.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sff_0di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sfh_1di.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sfi_3sf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sfk_d67.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sgt_p09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sgv_2bj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sgx_0fw.sdf -186: # Testing molecular formal charges... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sgy_06w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sh0_sax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sh2_5dr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sh7_bb0.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t4v_md3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t55_4rg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t5i_far.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t67_caq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t6i_nc8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t6i_nc9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t6i_z82.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t7m_udp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t7p_7sp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t7q_rb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t83_sg5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t8m_3t8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t8v_btj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t8x_t8x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t8x_uli.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t9c_ihp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t9e_i7p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3t9i_3t9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3taj_nbo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tam_m06.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tbg_rtz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tc5_3t5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tcp_ckj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tct_3mi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tcz_r2z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3td8_d2r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tda_pn0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tdb_3tb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tdc_0eu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tdt_26p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3te7_te7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3teh_dah.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tem_6a1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfj_thg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfn_2cj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfp_03l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfq_07m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfr_f3a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfs_fha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfu_pl8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tfv_2cn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tg6_0mm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tge_tge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tgg_0h3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tgm_3tg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3th8_th9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3th9_9y9.sdf -186: ok 1 -186: 1..1 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3thb_3ta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tib_lvo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tj2_tj2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tjc_0tp.sdf -183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) -183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) -183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) -183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) -183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) -183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) -183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) -183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) -183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) -183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) -183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tjd_6tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tjp_13k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tjs_d0r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tk5_d1q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tk6_d46.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tkh_07s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tki_s25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tkm_gw0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tl1_jro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tl5_980.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tlb_dsz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tlc_7md.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tll_62d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tm0_b31.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tmz_06x.sdf -175/229 Test #186: test_formalcharge_1 .............. Passed 1.23 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tn8_f18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tod_xxb.sdf -test 187 - Start 187: test_format_1 - -187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" -187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -187: Environment variables: -187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -187: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tp0_fo5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tru_isj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tsk_qeg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tt0_07j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tt4_e1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tti_kbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ttj_jbi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ttr_lqz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ttz_07n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tu1_07g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tu9_5mm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tub_fpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tuc_fpw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tud_fpx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tuh_tuh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tuw_pza.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tv4_tv4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tv5_rcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tv6_b0r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tv7_07q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tv8_dgj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tvc_e3p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tvq_dqh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tvw_07h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3twd_gob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3twj_07r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tx9_3rn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3txo_07u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ty0_082.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ty3_ggg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tyl_axw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tym_08r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tyn_cxw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tyo_dxw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tyq_hi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tyv_hi3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz3_b36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz4_03h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz7_aqb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz8_aqm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tz9_aqu.sdf -27: ============================== -27: *** Open Babel Error in CalcCanonicalLabels -27: maximum time exceeded... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzb_aa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzm_085.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzs_phu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzv_hex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3tzv_lsc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u03_488.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u0p_und.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u0x_gti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u18_y0x.sdf -179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u1y_03i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u2d_08b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u2k_087.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u2o_03u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u2x_aso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u2z_07t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u3h_03w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u3k_03v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u4h_c8r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u4i_cvr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u4o_08e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u4r_08f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u4s_08p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u4u_lnh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u57_dh8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u5l_08k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u6a_18p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u6h_03x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u6i_044.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u7k_mdb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u7l_udb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u7m_fhf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u7n_uhf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8d_u8d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8f_fgm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8j_09o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8l_09q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8m_09r.sdf -187: # Unit tests for OBFormat -187: 1..4 -187: ok 1 -187: ok 2 -187: ok 3 -187: ok 4 -176/229 Test #187: test_format_1 .................... Passed 0.67 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8n_09s.sdf -test 188 - Start 188: test_formula_1 - -188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" -188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -188: Environment variables: -188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -188: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8q_npu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u8w_09j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u9c_04g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u9f_clm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3u9n_09h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ua1_08y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ua8_08w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ua9_iwr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uag_uma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uan_a3p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ud5_j1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udd_34m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ude_j1b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udl_kli.sdf -188: # Testing molecular formulas... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udn_09b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udp_09d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udq_09e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udv_j1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3udy_09g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ue8_09m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ueq_otu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3uf9_fst.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ufl_508.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ufo_hw4.sdf -61: 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vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) -182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) -182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) -182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) -182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) -182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) -182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) -182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) -182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) -182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) -182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) -182: angle ( -0.076, 0.463, -0.393) ( -0.076, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v7t_0gx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v7w_zas.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v7x_d7a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v7y_a3n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v80_aoc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8d_0gv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8n_5ci.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8p_znb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8q_5n5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8r_5nb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8s_0hd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v8w_0g2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v9b_ihm.sdf -188: ok 1 # molecular formula -188: ok 2 # molecular weight -188: ok 3 # molecular exact mass -188: ok 4 # molecular hydrogen-added formula -188: ok 5 # molecule + hydrogens weight -188: ok 6 # molecular exact mass after hydrogen addition -188: ok 7 # molecular formula -188: ok 8 # molecular weight -188: ok 9 # molecular exact mass -188: ok 10 # molecular hydrogen-added formula -188: ok 11 # molecule + hydrogens weight -188: ok 12 # molecular exact mass after hydrogen addition -188: ok 13 # molecular formula -188: ok 14 # molecular weight -188: ok 15 # molecular exact mass -188: ok 16 # molecular hydrogen-added formula -188: ok 17 # molecule + hydrogens weight -188: ok 18 # molecular exact mass after hydrogen addition -188: ok 19 # molecular formula -188: ok 20 # molecular weight -188: ok 21 # molecular exact mass -188: ok 22 # molecular hydrogen-added formula -188: ok 23 # molecule + hydrogens weight -188: ok 24 # molecular exact mass after hydrogen addition -188: ok 25 # molecular formula -188: ok 26 # molecular weight -188: ok 27 # molecular exact mass -188: ok 28 # molecular hydrogen-added formula -188: ok 29 # molecule + hydrogens weight -188: ok 30 # molecular exact mass after hydrogen addition -188: ok 31 # molecular formula -188: ok 32 # molecular weight -188: ok 33 # molecular exact mass -188: ok 34 # molecular hydrogen-added formula -188: ok 35 # molecule + hydrogens weight -188: ok 36 # molecular exact mass after hydrogen addition -188: ok 37 # molecular formula -188: ok 38 # molecular weight -188: ok 39 # molecular exact mass -188: ok 40 # molecular hydrogen-added formula -188: ok 41 # molecule + hydrogens weight -188: ok 42 # molecular exact mass after hydrogen addition -188: ok 43 # molecular formula -188: ok 44 # molecular weight -188: ok 45 # molecular exact mass -188: ok 46 # molecular hydrogen-added formula -188: ok 47 # molecule + hydrogens weight -188: ok 48 # molecular exact mass after hydrogen addition -188: ok 49 # molecular formula -188: ok 50 # molecular weight -188: ok 51 # molecular exact mass -188: ok 52 # molecular hydrogen-added formula -188: ok 53 # molecule + hydrogens weight -188: ok 54 # molecular exact mass after hydrogen addition -188: ok 55 # molecular formula -188: ok 56 # molecular weight -188: ok 57 # molecular exact mass -188: ok 58 # molecular hydrogen-added formula -188: ok 59 # molecule + hydrogens weight -188: ok 60 # molecular exact mass after hydrogen addition -188: ok 61 # molecular formula -188: ok 62 # molecular weight -188: ok 63 # molecular exact mass -188: ok 64 # molecular hydrogen-added formula -188: ok 65 # molecule + hydrogens weight -188: ok 66 # molecular exact mass after hydrogen addition -188: ok 67 # molecular formula -188: ok 68 # molecular weight -188: ok 69 # molecular exact mass -188: ok 70 # molecular hydrogen-added formula -188: ok 71 # molecule + hydrogens weight -188: ok 72 # molecular exact mass after hydrogen addition -188: ok 73 # molecular formula -188: ok 74 # molecular weight -188: ok 75 # molecular exact mass -188: ok 76 # molecular hydrogen-added formula -188: ok 77 # molecule + hydrogens weight -188: ok 78 # molecular exact mass after hydrogen addition -188: ok 79 # molecular formula -188: ok 80 # molecular weight -188: ok 81 # molecular exact mass -188: ok 82 # molecular hydrogen-added formula -188: ok 83 # molecule + hydrogens weight -188: ok 84 # molecular exact mass after hydrogen addition -188: ok 85 # molecular formula -188: ok 86 # molecular weight -188: ok 87 # molecular exact mass -188: ok 88 # molecular hydrogen-added formula -188: ok 89 # molecule + hydrogens weight -188: ok 90 # molecular exact mass after hydrogen addition -188: ok 91 # molecular formula -188: ok 92 # molecular weight -188: ok 93 # molecular exact mass -188: ok 94 # molecular hydrogen-added formula -188: ok 95 # molecule + hydrogens weight -188: ok 96 # molecular exact mass after hydrogen addition -188: ok 97 # molecular formula -188: ok 98 # molecular weight -188: ok 99 # molecular exact mass -188: ok 100 # molecular hydrogen-added formula -188: ok 101 # molecule + hydrogens weight -188: ok 102 # molecular exact mass after hydrogen addition -188: ok 103 # molecular formula -188: ok 104 # molecular weight -188: ok 105 # molecular exact mass -188: ok 106 # molecular hydrogen-added formula -188: ok 107 # molecule + hydrogens weight -188: ok 108 # molecular exact mass after hydrogen addition -188: ok 109 # molecular formula -188: ok 110 # molecular weight -188: ok 111 # molecular exact mass -188: ok 112 # molecular hydrogen-added formula -188: ok 113 # molecule + hydrogens weight -188: ok 114 # molecular exact mass after hydrogen addition -188: ok 115 # molecular formula -188: ok 116 # molecular weight -188: ok 117 # molecular exact mass -188: ok 118 # molecular hydrogen-added formula -188: ok 119 # molecule + hydrogens weight -188: ok 120 # molecular exact mass after hydrogen addition -188: ok 121 # molecular formula -188: ok 122 # molecular weight -188: ok 123 # molecular exact mass -188: ok 124 # molecular hydrogen-added formula -188: ok 125 # molecule + hydrogens weight -188: ok 126 # molecular exact mass after hydrogen addition -188: ok 127 # molecular formula -188: ok 128 # molecular weight -188: ok 129 # molecular exact mass -188: ok 130 # molecular hydrogen-added formula -188: ok 131 # molecule + hydrogens weight -188: ok 132 # molecular exact mass after hydrogen addition -188: ok 133 # molecular formula -188: ok 134 # molecular weight -188: ok 135 # molecular exact mass -188: ok 136 # molecular hydrogen-added formula -188: ok 137 # molecule + hydrogens weight -188: ok 138 # molecular exact mass after hydrogen addition -188: ok 139 # molecular formula -188: ok 140 # molecular weight -188: ok 141 # molecular exact mass -188: ok 142 # molecular hydrogen-added formula -188: ok 143 # molecule + hydrogens weight -188: ok 144 # molecular exact mass after hydrogen addition -188: ok 145 # molecular formula -188: ok 146 # molecular weight -188: ok 147 # molecular exact mass -188: ok 148 # molecular hydrogen-added formula -188: ok 149 # molecule + hydrogens weight -188: ok 150 # molecular exact mass after hydrogen addition -188: ok 151 # molecular formula -188: ok 152 # molecular weight -188: ok 153 # molecular exact mass -188: ok 154 # molecular hydrogen-added formula -188: ok 155 # molecule + hydrogens weight -188: ok 156 # molecular exact mass after hydrogen addition -188: ok 157 # molecular formula -188: ok 158 # molecular weight -188: ok 159 # molecular exact mass -188: ok 160 # molecular hydrogen-added formula -188: ok 161 # molecule + hydrogens weight -188: ok 162 # molecular exact mass after hydrogen addition -188: ok 163 # molecular formula -188: ok 164 # molecular weight -188: ok 165 # molecular exact mass -188: ok 166 # molecular hydrogen-added formula -188: ok 167 # molecule + hydrogens weight -188: ok 168 # molecular exact mass after hydrogen addition -188: ok 169 # molecular formula -188: ok 170 # molecular weight -188: ok 171 # molecular exact mass -188: ok 172 # molecular hydrogen-added formula -188: ok 173 # molecule + hydrogens weight -188: ok 174 # molecular exact mass after hydrogen addition -188: ok 175 # molecular formula -188: ok 176 # molecular weight -188: ok 177 # molecular exact mass -188: ok 178 # molecular hydrogen-added formula -188: ok 179 # molecule + hydrogens weight -188: ok 180 # molecular exact mass after hydrogen addition -188: ok 181 # molecular formula -188: ok 182 # molecular weight -188: ok 183 # molecular exact mass -188: ok 184 # molecular hydrogen-added formula -188: ok 185 # molecule + hydrogens weight -188: ok 186 # molecular exact mass after hydrogen addition -188: ok 187 # molecular formula -188: ok 188 # molecular weight -188: ok 189 # molecular exact mass -188: ok 190 # molecular hydrogen-added formula -188: ok 191 # molecule + hydrogens weight -188: ok 192 # molecular exact mass after hydrogen addition -188: ok 193 # molecular formula -188: ok 194 # molecular weight -188: ok 195 # molecular exact mass -188: ok 196 # molecular hydrogen-added formula -188: ok 197 # molecule + hydrogens weight -188: ok 198 # molecular exact mass after hydrogen addition -188: ok 199 # molecular formula -188: ok 200 # molecular weight -188: ok 201 # molecular exact mass -188: ok 202 # molecular hydrogen-added formula -188: ok 203 # molecule + hydrogens weight -188: ok 204 # molecular exact mass after hydrogen addition -188: ok 205 # molecular formula -188: ok 206 # molecular weight -188: ok 207 # molecular exact mass -188: ok 208 # molecular hydrogen-added formula -188: ok 209 # molecule + hydrogens weight -188: ok 210 # molecular exact mass after hydrogen addition -188: ok 211 # molecular formula -188: ok 212 # molecular weight -188: ok 213 # molecular exact mass -188: ok 214 # molecular hydrogen-added formula -188: ok 215 # molecule + hydrogens weight -188: ok 216 # molecular exact mass after hydrogen addition -188: ok 217 # molecular formula -188: ok 218 # molecular weight -188: ok 219 # molecular exact mass -188: ok 220 # molecular hydrogen-added formula -188: ok 221 # molecule + hydrogens weight -188: ok 222 # molecular exact mass after hydrogen addition -188: ok 223 # molecular formula -188: ok 224 # molecular weight -188: ok 225 # molecular exact mass -188: ok 226 # molecular hydrogen-added formula -188: ok 227 # molecule + hydrogens weight -188: ok 228 # molecular exact mass after hydrogen addition -188: ok 229 # molecular formula -188: ok 230 # molecular weight -188: ok 231 # molecular exact mass -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3v9t_17l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vad_0f1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vap_0fy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vbg_03m.sdf -188: ok 232 # molecular hydrogen-added formula -188: ok 233 # molecule + hydrogens weight -188: ok 234 # molecular exact mass after hydrogen addition -188: ok 235 # molecular formula -188: ok 236 # molecular weight -188: ok 237 # molecular exact mass -188: ok 238 # molecular hydrogen-added formula -188: ok 239 # molecule + hydrogens weight -188: ok 240 # molecular exact mass after hydrogen addition -188: ok 241 # molecular formula -188: ok 242 # molecular weight -188: ok 243 # molecular exact mass -188: ok 244 # molecular hydrogen-added formula -188: ok 245 # molecule + hydrogens weight -188: ok 246 # molecular exact mass after hydrogen addition -188: ok 247 # molecular formula -188: ok 248 # molecular weight -188: ok 249 # molecular exact mass -188: ok 250 # molecular hydrogen-added formula -188: ok 251 # molecule + hydrogens weight -188: ok 252 # molecular exact mass after hydrogen addition -188: ok 253 # molecular formula -188: ok 254 # molecular weight -188: ok 255 # molecular exact mass -188: ok 256 # molecular hydrogen-added formula -188: ok 257 # molecule + hydrogens weight -188: ok 258 # molecular exact mass after hydrogen addition -188: ok 259 # molecular formula -188: ok 260 # molecular weight -188: ok 261 # molecular exact mass -188: ok 262 # molecular hydrogen-added formula -188: ok 263 # molecule + hydrogens weight -188: ok 264 # molecular exact mass after hydrogen addition -188: ok 265 # molecular formula -188: ok 266 # molecular weight -188: ok 267 # molecular exact mass -188: ok 268 # molecular hydrogen-added formula -188: ok 269 # molecule + hydrogens weight -188: ok 270 # molecular exact mass after hydrogen addition -188: ok 271 # molecular formula -188: ok 272 # molecular weight -188: ok 273 # molecular exact mass -188: ok 274 # molecular hydrogen-added formula -188: ok 275 # molecule + hydrogens weight -188: ok 276 # molecular exact mass after hydrogen addition -188: ok 277 # molecular formula -188: ok 278 # molecular weight -188: ok 279 # molecular exact mass -188: ok 280 # molecular hydrogen-added formula -188: ok 281 # molecule + hydrogens weight -188: ok 282 # molecular exact mass after hydrogen addition -188: ok 283 # molecular formula -188: ok 284 # molecular weight -188: ok 285 # molecular exact mass -188: ok 286 # molecular hydrogen-added formula -188: ok 287 # molecule + hydrogens weight -188: ok 288 # molecular exact mass after hydrogen addition -188: ok 289 # molecular formula -188: ok 290 # molecular weight -188: ok 291 # molecular exact mass -188: ok 292 # molecular hydrogen-added formula -188: ok 293 # molecule + hydrogens weight -188: ok 294 # molecular exact mass after hydrogen addition -188: ok 295 # molecular formula -188: ok 296 # molecular weight -188: ok 297 # molecular exact mass -188: ok 298 # molecular hydrogen-added formula -188: ok 299 # molecule + hydrogens weight -188: ok 300 # molecular exact mass after hydrogen addition -188: ok 301 # molecular formula -188: ok 302 # molecular weight -188: ok 303 # molecular exact mass -188: ok 304 # molecular hydrogen-added formula -188: ok 305 # molecule + hydrogens weight -188: ok 306 # molecular exact mass after hydrogen addition -188: ok 307 # molecular formula -188: ok 308 # molecular weight -188: ok 309 # molecular exact mass -188: ok 310 # molecular hydrogen-added formula -188: ok 311 # molecule + hydrogens weight -188: ok 312 # molecular exact mass after hydrogen addition -188: ok 313 # molecular formula -188: ok 314 # molecular weight -188: ok 315 # molecular exact mass -188: ok 316 # molecular hydrogen-added formula -188: ok 317 # molecule + hydrogens weight -188: ok 318 # molecular exact mass after hydrogen addition -188: ok 319 # molecular formula -188: ok 320 # molecular weight -188: ok 321 # molecular exact mass -188: ok 322 # molecular hydrogen-added formula -188: ok 323 # molecule + hydrogens weight -188: ok 324 # molecular exact mass after hydrogen addition -188: ok 325 # molecular formula -188: ok 326 # molecular weight -188: ok 327 # molecular exact mass -188: ok 328 # molecular hydrogen-added formula -188: ok 329 # molecule + hydrogens weight -188: ok 330 # molecular exact mass after hydrogen addition -188: ok 331 # molecular formula -188: ok 332 # molecular weight -188: ok 333 # molecular exact mass -188: ok 334 # molecular hydrogen-added formula -188: ok 335 # molecule + hydrogens weight -188: ok 336 # molecular exact mass after hydrogen addition -188: ok 337 # molecular formula -188: ok 338 # molecular weight -188: ok 339 # molecular exact mass -188: ok 340 # molecular hydrogen-added formula -188: ok 341 # molecule + hydrogens weight -188: ok 342 # molecular exact mass after hydrogen addition -188: ok 343 # molecular formula -188: ok 344 # molecular weight -188: ok 345 # molecular exact mass -188: ok 346 # molecular hydrogen-added formula -188: ok 347 # molecule + hydrogens weight -188: ok 348 # molecular exact mass after hydrogen addition -188: ok 349 # molecular formula -188: ok 350 # molecular weight -188: ok 351 # molecular exact mass -188: ok 352 # molecular hydrogen-added formula -188: ok 353 # molecule + hydrogens weight -188: ok 354 # molecular exact mass after hydrogen addition -188: ok 355 # molecular formula -188: ok 356 # molecular weight -188: ok 357 # molecular exact mass -188: ok 358 # molecular hydrogen-added formula -188: ok 359 # molecule + hydrogens weight -188: ok 360 # molecular exact mass after hydrogen addition -188: ok 361 # molecular formula -188: ok 362 # molecular weight -188: ok 363 # molecular exact mass -188: ok 364 # molecular hydrogen-added formula -188: ok 365 # molecule + hydrogens weight -188: ok 366 # molecular exact mass after hydrogen addition -188: ok 367 # molecular formula -188: ok 368 # molecular weight -188: ok 369 # molecular exact mass -188: ok 370 # molecular hydrogen-added formula -188: ok 371 # molecule + hydrogens weight -188: ok 372 # molecular exact mass after hydrogen addition -188: ok 373 # molecular formula -188: ok 374 # molecular weight -188: ok 375 # molecular exact mass -188: ok 376 # molecular hydrogen-added formula -188: ok 377 # molecule + hydrogens weight -188: ok 378 # molecular exact mass after hydrogen addition -188: ok 379 # molecular formula -188: ok 380 # molecular weight -188: ok 381 # molecular exact mass -188: ok 382 # molecular hydrogen-added formula -188: ok 383 # molecule + hydrogens weight -188: ok 384 # molecular exact mass after hydrogen addition -188: ok 385 # molecular formula -188: ok 386 # molecular weight -188: ok 387 # molecular exact mass -188: ok 388 # molecular hydrogen-added formula -188: ok 389 # molecule + hydrogens weight -188: ok 390 # molecular exact mass after hydrogen addition -188: ok 391 # molecular formula -188: ok 392 # molecular weight -188: ok 393 # molecular exact mass -188: ok 394 # molecular hydrogen-added formula -188: ok 395 # molecule + hydrogens weight -188: ok 396 # molecular exact mass after hydrogen addition -188: ok 397 # molecular formula -188: ok 398 # molecular weight -188: ok 399 # molecular exact mass -188: ok 400 # molecular hydrogen-added formula -188: ok 401 # molecule + hydrogens weight -188: ok 402 # molecular exact mass after hydrogen addition -188: ok 403 # molecular formula -188: ok 404 # molecular weight -188: ok 405 # molecular exact mass -188: ok 406 # molecular hydrogen-added formula -188: ok 407 # molecule + hydrogens weight -188: ok 408 # molecular exact mass after hydrogen addition -188: ok 409 # molecular formula -188: ok 410 # molecular weight -188: ok 411 # molecular exact mass -188: ok 412 # molecular hydrogen-added formula -188: ok 413 # molecule + hydrogens weight -188: ok 414 # molecular exact mass after hydrogen addition -188: ok 415 # molecular formula -188: ok 416 # molecular weight -188: ok 417 # molecular exact mass -188: ok 418 # molecular hydrogen-added formula -188: ok 419 # molecule + hydrogens weight -188: ok 420 # molecular exact mass after hydrogen addition -188: ok 421 # molecular formula -188: ok 422 # molecular weight -188: ok 423 # molecular exact mass -188: ok 424 # molecular hydrogen-added formula -188: ok 425 # molecule + hydrogens weight -188: ok 426 # molecular exact mass after hydrogen addition -188: ok 427 # molecular formula -188: ok 428 # molecular weight -188: ok 429 # molecular exact mass -188: ok 430 # molecular hydrogen-added formula -188: ok 431 # molecule + hydrogens weight -188: ok 432 # molecular exact mass after hydrogen addition -188: ok 433 # molecular formula -188: ok 434 # molecular weight -188: ok 435 # molecular exact mass -188: ok 436 # molecular hydrogen-added formula -188: ok 437 # molecule + hydrogens weight -188: ok 438 # molecular exact mass after hydrogen addition -188: ok 439 # molecular formula -188: ok 440 # molecular weight -188: ok 441 # molecular exact mass -188: ok 442 # molecular hydrogen-added formula -188: ok 443 # molecule + hydrogens weight -188: ok 444 # molecular exact mass after hydrogen addition -188: ok 445 # molecular formula -188: ok 446 # molecular weight -188: ok 447 # molecular exact mass -188: ok 448 # molecular hydrogen-added formula -188: ok 449 # molecule + hydrogens weight -188: ok 450 # molecular exact mass after hydrogen addition -188: ok 451 # molecular formula -188: ok 452 # molecular weight -188: ok 453 # molecular exact mass -188: ok 454 # molecular hydrogen-added formula -188: ok 455 # molecule + hydrogens weight -188: ok 456 # molecular exact mass after hydrogen addition -188: ok 457 # molecular formula -188: ok 458 # molecular weight -188: ok 459 # molecular exact mass -188: ok 460 # molecular hydrogen-added formula -188: ok 461 # molecule + hydrogens weight -188: ok 462 # molecular exact mass after hydrogen addition -188: ok 463 # molecular formula -188: ok 464 # molecular weight -188: ok 465 # molecular exact mass -188: ok 466 # molecular hydrogen-added formula -188: ok 467 # molecule + hydrogens weight -188: ok 468 # molecular exact mass after hydrogen addition -188: ok 469 # molecular formula -188: ok 470 # molecular weight -188: ok 471 # molecular exact mass -188: ok 472 # molecular hydrogen-added formula -188: ok 473 # molecule + hydrogens weight -188: ok 474 # molecular exact mass after hydrogen addition -188: ok 475 # molecular formula -188: ok 476 # molecular weight -188: ok 477 # molecular exact mass -188: ok 478 # molecular hydrogen-added formula -188: ok 479 # molecule + hydrogens weight -188: ok 480 # molecular exact mass after hydrogen addition -188: ok 481 # molecular formula -188: ok 482 # molecular weight -188: ok 483 # molecular exact mass -188: ok 484 # molecular hydrogen-added formula -188: ok 485 # molecule + hydrogens weight -188: ok 486 # molecular exact mass after hydrogen addition -188: ok 487 # molecular formula -188: ok 488 # molecular weight -188: ok 489 # molecular exact mass -188: ok 490 # molecular hydrogen-added formula -188: ok 491 # molecule + hydrogens weight -188: ok 492 # molecular exact mass after hydrogen addition -188: ok 493 # molecular formula -188: ok 494 # molecular weight -188: ok 495 # molecular exact mass -188: ok 496 # molecular hydrogen-added formula -188: ok 497 # molecule + hydrogens weight -188: ok 498 # molecular exact mass after hydrogen addition -188: ok 499 # molecular formula -188: ok 500 # molecular weight -188: ok 501 # molecular exact mass -188: ok 502 # molecular hydrogen-added formula -188: ok 503 # molecule + hydrogens weight -188: ok 504 # molecular exact mass after hydrogen addition -188: ok 505 # molecular formula -188: ok 506 # molecular weight -188: ok 507 # molecular exact mass -188: ok 508 # molecular hydrogen-added formula -188: ok 509 # molecule + hydrogens weight -188: ok 510 # molecular exact mass after hydrogen addition -188: ok 511 # molecular formula -188: ok 512 # molecular weight -188: ok 513 # molecular exact mass -188: ok 514 # molecular hydrogen-added formula -188: ok 515 # molecule + hydrogens weight -188: ok 516 # molecular exact mass after hydrogen addition -188: ok 517 # molecular formula -188: ok 518 # molecular weight -188: ok 519 # molecular exact mass -188: ok 520 # molecular hydrogen-added formula -188: ok 521 # molecule + hydrogens weight -188: ok 522 # molecular exact mass after hydrogen addition -188: ok 523 # molecular formula -188: ok 524 # molecular weight -188: ok 525 # molecular exact mass -188: ok 526 # molecular hydrogen-added formula -188: ok 527 # molecule + hydrogens weight -188: ok 528 # molecular exact mass after hydrogen addition -188: ok 529 # molecular formula -188: ok 530 # molecular weight -188: ok 531 # molecular exact mass -188: ok 532 # molecular hydrogen-added formula -188: ok 533 # molecule + hydrogens weight -188: ok 534 # molecular exact mass after hydrogen addition -188: ok 535 # molecular formula -188: ok 536 # molecular weight -188: ok 537 # molecular exact mass -188: ok 538 # molecular hydrogen-added formula -188: ok 539 # molecule + hydrogens weight -188: ok 540 # molecular exact mass after hydrogen addition -188: ok 541 # molecular formula -188: ok 542 # molecular weight -188: ok 543 # molecular exact mass -188: ok 544 # molecular hydrogen-added formula -188: ok 545 # molecule + hydrogens weight -188: ok 546 # molecular exact mass after hydrogen addition -188: ok 547 # molecular formula -188: ok 548 # molecular weight -188: ok 549 # molecular exact mass -188: ok 550 # molecular hydrogen-added formula -188: ok 551 # molecule + hydrogens weight -188: ok 552 # molecular exact mass after hydrogen addition -188: ok 553 # molecular formula -188: ok 554 # molecular weight -188: ok 555 # molecular exact mass -188: ok 556 # molecular hydrogen-added formula -188: ok 557 # molecule + hydrogens weight -188: ok 558 # molecular exact mass after hydrogen addition -188: ok 559 # molecular formula -188: ok 560 # molecular weight -188: ok 561 # molecular exact mass -188: ok 562 # molecular hydrogen-added formula -188: ok 563 # molecule + hydrogens weight -188: ok 564 # molecular exact mass after hydrogen addition -188: ok 565 # molecular formula -188: ok 566 # molecular weight -188: ok 567 # molecular exact mass -188: ok 568 # molecular hydrogen-added formula -188: ok 569 # molecule + hydrogens weight -188: ok 570 # molecular exact mass after hydrogen addition -188: ok 571 # molecular formula -188: ok 572 # molecular weight -188: ok 573 # molecular exact mass -188: ok 574 # molecular hydrogen-added formula -188: ok 575 # molecule + hydrogens weight -188: ok 576 # molecular exact mass after hydrogen addition -188: ok 577 # molecular formula -188: ok 578 # molecular weight -188: ok 579 # molecular exact mass -188: ok 580 # molecular hydrogen-added formula -188: ok 581 # molecule + hydrogens weight -188: ok 582 # molecular exact mass after hydrogen addition -188: ok 583 # molecular formula -188: ok 584 # molecular weight -188: ok 585 # molecular exact mass -188: ok 586 # molecular hydrogen-added formula -188: ok 587 # molecule + hydrogens weight -188: ok 588 # molecular exact mass after hydrogen addition -188: ok 589 # molecular formula -188: ok 590 # molecular weight -188: ok 591 # molecular exact mass -188: ok 592 # molecular hydrogen-added formula -188: ok 593 # molecule + hydrogens weight -188: ok 594 # molecular exact mass after hydrogen addition -188: ok 595 # molecular formula -188: ok 596 # molecular weight -188: ok 597 # molecular exact mass -188: ok 598 # molecular hydrogen-added formula -188: ok 599 # molecule + hydrogens weight -188: ok 600 # molecular exact mass after hydrogen addition -188: ok 601 # molecular formula -188: ok 602 # molecular weight -188: ok 603 # molecular exact mass -188: ok 604 # molecular hydrogen-added formula -188: ok 605 # molecule + hydrogens weight -188: ok 606 # molecular exact mass after hydrogen addition -188: ok 607 # molecular formula -188: ok 608 # molecular weight -188: ok 609 # molecular exact mass -188: ok 610 # molecular hydrogen-added formula -188: ok 611 # molecule + hydrogens weight -188: ok 612 # molecular exact mass after hydrogen addition -188: ok 613 # molecular formula -188: ok 614 # molecular weight -188: ok 615 # molecular exact mass -188: ok 616 # molecular hydrogen-added formula -188: ok 617 # molecule + hydrogens weight -188: ok 618 # molecular exact mass after hydrogen addition -188: ok 619 # molecular formula -188: ok 620 # molecular weight -188: ok 621 # molecular exact mass -188: ok 622 # molecular hydrogen-added formula -188: ok 623 # molecule + hydrogens weight -188: ok 624 # molecular exact mass after hydrogen addition -188: ok 625 # molecular formula -188: ok 626 # molecular weight -188: ok 627 # molecular exact mass -188: ok 628 # molecular hydrogen-added formula -188: ok 629 # molecule + hydrogens weight -188: ok 630 # molecular exact mass after hydrogen addition -188: ok 631 # molecular formula -188: ok 632 # molecular weight -188: ok 633 # molecular exact mass -188: ok 634 # molecular hydrogen-added formula -188: ok 635 # molecule + hydrogens weight -188: ok 636 # molecular exact mass after hydrogen addition -188: ok 637 # molecular formula -188: ok 638 # molecular weight -188: ok 639 # molecular exact mass -188: ok 640 # molecular hydrogen-added formula -188: ok 641 # molecule + hydrogens weight -188: ok 642 # molecular exact mass after hydrogen addition -188: ok 643 # molecular formula -188: ok 644 # molecular weight -188: ok 645 # molecular exact mass -188: ok 646 # molecular hydrogen-added formula -188: ok 647 # molecule + hydrogens weight -188: ok 648 # molecular exact mass after hydrogen addition -188: ok 649 # molecular formula -188: ok 650 # molecular weight -188: ok 651 # molecular exact mass -188: ok 652 # molecular hydrogen-added formula -188: ok 653 # molecule + hydrogens weight -188: ok 654 # molecular exact mass after hydrogen addition -188: ok 655 # molecular formula -188: ok 656 # molecular weight -188: ok 657 # molecular exact mass -188: ok 658 # molecular hydrogen-added formula -188: ok 659 # molecule + hydrogens weight -188: ok 660 # molecular exact mass after hydrogen addition -188: ok 661 # molecular formula -188: ok 662 # molecular weight -188: ok 663 # molecular exact mass -188: ok 664 # molecular hydrogen-added formula -188: ok 665 # molecule + hydrogens weight -188: ok 666 # molecular exact mass after hydrogen addition -188: ok 667 # molecular formula -188: ok 668 # molecular weight -188: ok 669 # molecular exact mass -188: ok 670 # molecular hydrogen-added formula -188: ok 671 # molecule + hydrogens weight -188: ok 672 # molecular exact mass after hydrogen addition -188: ok 673 # molecular formula -188: ok 674 # molecular weight -188: ok 675 # molecular exact mass -188: ok 676 # molecular hydrogen-added formula -188: ok 677 # molecule + hydrogens weight -188: ok 678 # molecular exact mass after hydrogen addition -188: ok 679 # molecular formula -188: ok 680 # molecular weight -188: ok 681 # molecular exact mass -188: ok 682 # molecular hydrogen-added formula -188: ok 683 # molecule + hydrogens weight -188: ok 684 # molecular exact mass after hydrogen addition -188: ok 685 # molecular formula -188: ok 686 # molecular weight -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vbq_0f5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vby_0fr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vc4_0fs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3veh_0ga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vev_0h4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vey_0h5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vf3_0gs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vf6_0h6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vf8_0je.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vf9_477.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vfe_0hl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vgc_srb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vgn_fnn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vgw_nvz.sdf -182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) -182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) -182: ok 2 # gradients -182: ok 3 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fadvub.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) -180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) -180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) -180: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) -180: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) -180: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) -180: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) -180: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) -180: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) -180: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) -180: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) -180: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) -180: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) -180: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) -180: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) -180: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) -180: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) -180: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) -180: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) -180: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) -180: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) -180: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) -180: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) -180: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) -180: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) -180: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) -180: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) -180: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) -180: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) -180: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) -180: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) -180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) -180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) -180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vha_vha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhc_vhc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhd_vhe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhe_42q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhh_vhh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhi_vhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhk_bpk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhm_npk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhv_ld1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vhw_vhw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vi5_m4m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vi7_cbd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vi8_13m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vid_4tt.sdf -188: ok 687 # molecular exact mass -188: ok 688 # molecular hydrogen-added formula -188: ok 689 # molecule + hydrogens weight -188: ok 690 # molecular exact mass after hydrogen addition -188: ok 691 # molecular formula -188: ok 692 # molecular weight -188: ok 693 # molecular exact mass -188: ok 694 # molecular hydrogen-added formula -188: ok 695 # molecule + hydrogens weight -188: ok 696 # molecular exact mass after hydrogen addition -188: ok 697 # molecular formula -188: ok 698 # molecular weight -188: ok 699 # molecular exact mass -188: ok 700 # molecular hydrogen-added formula -188: ok 701 # molecule + hydrogens weight -188: ok 702 # molecular exact mass after hydrogen addition -188: ok 703 # molecular formula -188: ok 704 # molecular weight -188: ok 705 # molecular exact mass -188: ok 706 # molecular hydrogen-added formula -188: ok 707 # molecule + hydrogens weight -188: ok 708 # molecular exact mass after hydrogen addition -188: ok 709 # molecular formula -188: ok 710 # molecular weight -188: ok 711 # molecular exact mass -188: ok 712 # molecular hydrogen-added formula -188: ok 713 # molecule + hydrogens weight -188: ok 714 # molecular exact mass after hydrogen addition -188: ok 715 # molecular formula -188: ok 716 # molecular weight -188: ok 717 # molecular exact mass -188: ok 718 # molecular hydrogen-added formula -188: ok 719 # molecule + hydrogens weight -188: ok 720 # molecular exact mass after hydrogen addition -188: ok 721 # molecular formula -188: ok 722 # molecular weight -188: ok 723 # molecular exact mass -188: ok 724 # molecular hydrogen-added formula -188: ok 725 # molecule + hydrogens weight -188: ok 726 # molecular exact mass after hydrogen addition -188: ok 727 # molecular formula -188: ok 728 # molecular weight -188: ok 729 # molecular exact mass -188: ok 730 # molecular hydrogen-added formula -188: ok 731 # molecule + hydrogens weight -188: ok 732 # molecular exact mass after hydrogen addition -188: ok 733 # molecular formula -188: ok 734 # molecular weight -188: ok 735 # molecular exact mass -188: ok 736 # molecular hydrogen-added formula -188: ok 737 # molecule + hydrogens weight -188: ok 738 # molecular exact mass after hydrogen addition -188: ok 739 # molecular formula -188: ok 740 # molecular weight -188: ok 741 # molecular exact mass -188: ok 742 # molecular hydrogen-added formula -188: ok 743 # molecule + hydrogens weight -188: ok 744 # molecular exact mass after hydrogen addition -188: ok 745 # molecular formula -188: ok 746 # molecular weight -188: ok 747 # molecular exact mass -188: ok 748 # molecular hydrogen-added formula -188: ok 749 # molecule + hydrogens weight -188: ok 750 # molecular exact mass after hydrogen addition -188: ok 751 # molecular formula -188: ok 752 # molecular weight -188: ok 753 # molecular exact mass -188: ok 754 # molecular hydrogen-added formula -188: ok 755 # molecule + hydrogens weight -188: ok 756 # molecular exact mass after hydrogen addition -188: ok 757 # molecular formula -188: ok 758 # molecular weight -188: ok 759 # molecular exact mass -188: ok 760 # molecular hydrogen-added formula -188: ok 761 # molecule + hydrogens weight -188: ok 762 # molecular exact mass after hydrogen addition -188: ok 763 # molecular formula -188: ok 764 # molecular weight -188: ok 765 # molecular exact mass -188: ok 766 # molecular hydrogen-added formula -188: ok 767 # molecule + hydrogens weight -188: ok 768 # molecular exact mass after hydrogen addition -188: ok 769 # molecular formula -188: ok 770 # molecular weight -188: ok 771 # molecular exact mass -188: ok 772 # molecular hydrogen-added formula -188: ok 773 # molecule + hydrogens weight -188: ok 774 # molecular exact mass after hydrogen addition -188: ok 775 # molecular formula -188: ok 776 # molecular weight -188: ok 777 # molecular exact mass -188: ok 778 # molecular hydrogen-added formula -188: ok 779 # molecule + hydrogens weight -188: ok 780 # molecular exact mass after hydrogen addition -188: ok 781 # molecular formula -188: ok 782 # molecular weight -188: ok 783 # molecular exact mass -188: ok 784 # molecular hydrogen-added formula -188: ok 785 # molecule + hydrogens weight -188: ok 786 # molecular exact mass after hydrogen addition -188: ok 787 # molecular formula -188: ok 788 # molecular weight -188: ok 789 # molecular exact mass -188: ok 790 # molecular hydrogen-added formula -188: ok 791 # molecule + hydrogens weight -188: ok 792 # molecular exact mass after hydrogen addition -188: ok 793 # molecular formula -188: ok 794 # molecular weight -188: ok 795 # molecular exact mass -188: ok 796 # molecular hydrogen-added formula -188: ok 797 # molecule + hydrogens weight -188: ok 798 # molecular exact mass after hydrogen addition -188: ok 799 # molecular formula -188: ok 800 # molecular weight -188: ok 801 # molecular exact mass -188: ok 802 # molecular hydrogen-added formula -188: ok 803 # molecule + hydrogens weight -188: ok 804 # molecular exact mass after hydrogen addition -188: ok 805 # molecular formula -188: ok 806 # molecular weight -188: ok 807 # molecular exact mass -188: ok 808 # molecular hydrogen-added formula -188: ok 809 # molecule + hydrogens weight -188: ok 810 # molecular exact mass after hydrogen addition -188: ok 811 # molecular formula -188: ok 812 # molecular weight -188: ok 813 # molecular exact mass -188: ok 814 # molecular hydrogen-added formula -188: ok 815 # molecule + hydrogens weight -188: ok 816 # molecular exact mass after hydrogen addition -188: ok 817 # molecular formula -188: ok 818 # molecular weight -188: ok 819 # molecular exact mass -188: ok 820 # molecular hydrogen-added formula -188: ok 821 # molecule + hydrogens weight -188: ok 822 # molecular exact mass after hydrogen addition -188: ok 823 # molecular formula -188: ok 824 # molecular weight -188: ok 825 # molecular exact mass -188: ok 826 # molecular hydrogen-added formula -188: ok 827 # molecule + hydrogens weight -188: ok 828 # molecular exact mass after hydrogen addition -188: ok 829 # molecular formula -188: ok 830 # molecular weight -188: ok 831 # molecular exact mass -188: ok 832 # molecular hydrogen-added formula -188: ok 833 # molecule + hydrogens weight -188: ok 834 # molecular exact mass after hydrogen addition -188: ok 835 # molecular formula -188: ok 836 # molecular weight -188: ok 837 # molecular exact mass -188: ok 838 # molecular hydrogen-added formula -188: ok 839 # molecule + hydrogens weight -188: ok 840 # molecular exact mass after hydrogen addition -188: ok 841 # molecular formula -188: ok 842 # molecular weight -188: ok 843 # molecular exact mass -188: ok 844 # molecular hydrogen-added formula -188: ok 845 # molecule + hydrogens weight -188: ok 846 # molecular exact mass after hydrogen addition -188: ok 847 # molecular formula -188: ok 848 # molecular weight -188: ok 849 # molecular exact mass -188: ok 850 # molecular hydrogen-added formula -188: ok 851 # molecule + hydrogens weight -188: ok 852 # molecular exact mass after hydrogen addition -188: ok 853 # molecular formula -188: ok 854 # molecular weight -188: ok 855 # molecular exact mass -188: ok 856 # molecular hydrogen-added formula -188: ok 857 # molecule + hydrogens weight -188: ok 858 # molecular exact mass after hydrogen addition -188: ok 859 # molecular formula -188: ok 860 # molecular weight -188: ok 861 # molecular exact mass -188: ok 862 # molecular hydrogen-added formula -188: ok 863 # molecule + hydrogens weight -188: ok 864 # molecular exact mass after hydrogen addition -188: ok 865 # molecular formula -188: ok 866 # molecular weight -188: ok 867 # molecular exact mass -188: ok 868 # molecular hydrogen-added formula -188: ok 869 # molecule + hydrogens weight -188: ok 870 # molecular exact mass after hydrogen addition -188: ok 871 # molecular formula -188: ok 872 # molecular weight -188: ok 873 # molecular exact mass -188: ok 874 # molecular hydrogen-added formula -188: ok 875 # molecule + hydrogens weight -188: ok 876 # molecular exact mass after hydrogen addition -188: ok 877 # molecular formula -188: ok 878 # molecular weight -188: ok 879 # molecular exact mass -188: ok 880 # molecular hydrogen-added formula -188: ok 881 # molecule + hydrogens weight -188: ok 882 # molecular exact mass after hydrogen addition -188: ok 883 # molecular formula -188: ok 884 # molecular weight -188: ok 885 # molecular exact mass -188: ok 886 # molecular hydrogen-added formula -188: ok 887 # molecule + hydrogens weight -188: ok 888 # molecular exact mass after hydrogen addition -188: ok 889 # molecular formula -188: ok 890 # molecular weight -188: ok 891 # molecular exact mass -188: ok 892 # molecular hydrogen-added formula -188: ok 893 # molecule + hydrogens weight -188: ok 894 # molecular exact mass after hydrogen addition -188: ok 895 # molecular formula -188: ok 896 # molecular weight -188: ok 897 # molecular exact mass -188: ok 898 # molecular hydrogen-added formula -188: ok 899 # molecule + hydrogens weight -188: ok 900 # molecular exact mass after hydrogen addition -188: ok 901 # molecular formula -188: ok 902 # molecular weight -188: ok 903 # molecular exact mass -188: ok 904 # molecular hydrogen-added formula -188: ok 905 # molecule + hydrogens weight -188: ok 906 # molecular exact mass after hydrogen addition -188: ok 907 # molecular formula -188: ok 908 # molecular weight -188: ok 909 # molecular exact mass -188: ok 910 # molecular hydrogen-added formula -188: ok 911 # molecule + hydrogens weight -188: ok 912 # molecular exact mass after hydrogen addition -188: ok 913 # molecular formula -188: ok 914 # molecular weight -188: ok 915 # molecular exact mass -188: ok 916 # molecular hydrogen-added formula -188: ok 917 # molecule + hydrogens weight -188: ok 918 # molecular exact mass after hydrogen addition -188: ok 919 # molecular formula -188: ok 920 # molecular weight -188: ok 921 # molecular exact mass -188: ok 922 # molecular hydrogen-added formula -188: ok 923 # molecule + hydrogens weight -188: ok 924 # molecular exact mass after hydrogen addition -188: ok 925 # molecular formula -188: ok 926 # molecular weight -188: ok 927 # molecular exact mass -188: ok 928 # molecular hydrogen-added formula -188: ok 929 # molecule + hydrogens weight -188: ok 930 # molecular exact mass after hydrogen addition -188: ok 931 # molecular formula -188: ok 932 # molecular weight -188: ok 933 # molecular exact mass -188: ok 934 # molecular hydrogen-added formula -188: ok 935 # molecule + hydrogens weight -188: ok 936 # molecular exact mass after hydrogen addition -188: ok 937 # molecular formula -188: ok 938 # molecular weight -188: ok 939 # molecular exact mass -188: ok 940 # molecular hydrogen-added formula -188: ok 941 # molecule + hydrogens weight -188: ok 942 # molecular exact mass after hydrogen addition -188: ok 943 # molecular formula -188: ok 944 # molecular weight -188: ok 945 # molecular exact mass -188: ok 946 # molecular hydrogen-added formula -188: ok 947 # molecule + hydrogens weight -188: ok 948 # molecular exact mass after hydrogen addition -188: ok 949 # molecular formula -188: ok 950 # molecular weight -188: ok 951 # molecular exact mass -188: ok 952 # molecular hydrogen-added formula -188: ok 953 # molecule + hydrogens weight -188: ok 954 # molecular exact mass after hydrogen addition -188: ok 955 # molecular formula -188: ok 956 # molecular weight -188: ok 957 # molecular exact mass -188: ok 958 # molecular hydrogen-added formula -188: ok 959 # molecule + hydrogens weight -188: ok 960 # molecular exact mass after hydrogen addition -188: ok 961 # molecular formula -188: ok 962 # molecular weight -188: ok 963 # molecular exact mass -188: ok 964 # molecular hydrogen-added formula -188: ok 965 # molecule + hydrogens weight -188: ok 966 # molecular exact mass after hydrogen addition -188: ok 967 # molecular formula -188: ok 968 # molecular weight -188: ok 969 # molecular exact mass -188: ok 970 # molecular hydrogen-added formula -188: ok 971 # molecule + hydrogens weight -188: ok 972 # molecular exact mass after hydrogen addition -188: ok 973 # molecular formula -188: ok 974 # molecular weight -188: ok 975 # molecular exact mass -188: ok 976 # molecular hydrogen-added formula -188: ok 977 # molecule + hydrogens weight -188: ok 978 # molecular exact mass after hydrogen addition -188: ok 979 # molecular formula -188: ok 980 # molecular weight -188: ok 981 # molecular exact mass -188: ok 982 # molecular hydrogen-added formula -188: ok 983 # molecule + hydrogens weight -188: ok 984 # molecular exact mass after hydrogen addition -188: ok 985 # molecular formula -188: ok 986 # molecular weight -188: ok 987 # molecular exact mass -188: ok 988 # molecular hydrogen-added formula -188: ok 989 # molecule + hydrogens weight -188: ok 990 # molecular exact mass after hydrogen addition -188: ok 991 # molecular formula -188: ok 992 # molecular weight -188: ok 993 # molecular exact mass -188: ok 994 # molecular hydrogen-added formula -188: ok 995 # molecule + hydrogens weight -188: ok 996 # molecular exact mass after hydrogen addition -188: ok 997 # molecular formula -188: ok 998 # molecular weight -188: ok 999 # molecular exact mass -188: ok 1000 # molecular hydrogen-added formula -188: ok 1001 # molecule + hydrogens weight -188: ok 1002 # molecular exact mass after hydrogen addition -188: ok 1003 # molecular formula -188: ok 1004 # molecular weight -188: ok 1005 # molecular exact mass -188: ok 1006 # molecular hydrogen-added formula -188: ok 1007 # molecule + hydrogens weight -188: ok 1008 # molecular exact mass after hydrogen addition -188: ok 1009 # molecular formula -188: ok 1010 # molecular weight -188: ok 1011 # molecular exact mass -188: ok 1012 # molecular hydrogen-added formula -188: ok 1013 # molecule + hydrogens weight -188: ok 1014 # molecular exact mass after hydrogen addition -188: ok 1015 # molecular formula -188: ok 1016 # molecular weight -188: ok 1017 # molecular exact mass -188: ok 1018 # molecular hydrogen-added formula -188: ok 1019 # molecule + hydrogens weight -188: ok 1020 # molecular exact mass after hydrogen addition -188: ok 1021 # molecular formula -188: ok 1022 # molecular weight -188: ok 1023 # molecular exact mass -188: ok 1024 # molecular hydrogen-added formula -188: ok 1025 # molecule + hydrogens weight -188: ok 1026 # molecular exact mass after hydrogen addition -188: ok 1027 # molecular formula -188: ok 1028 # molecular weight -188: ok 1029 # molecular exact mass -188: ok 1030 # molecular hydrogen-added formula -188: ok 1031 # molecule + hydrogens weight -188: ok 1032 # molecular exact mass after hydrogen addition -188: ok 1033 # molecular formula -188: ok 1034 # molecular weight -188: ok 1035 # molecular exact mass -188: ok 1036 # molecular hydrogen-added formula -188: ok 1037 # molecule + hydrogens weight -188: ok 1038 # molecular exact mass after hydrogen addition -188: ok 1039 # molecular formula -188: ok 1040 # molecular weight -188: ok 1041 # molecular exact mass -188: ok 1042 # molecular hydrogen-added formula -188: ok 1043 # molecule + hydrogens weight -188: ok 1044 # molecular exact mass after hydrogen addition -188: ok 1045 # molecular formula -188: ok 1046 # molecular weight -188: ok 1047 # molecular exact mass -188: ok 1048 # molecular hydrogen-added formula -188: ok 1049 # molecule + hydrogens weight -188: ok 1050 # molecular exact mass after hydrogen addition -188: ok 1051 # molecular formula -188: ok 1052 # molecular weight -188: ok 1053 # molecular exact mass -188: ok 1054 # molecular hydrogen-added formula -188: ok 1055 # molecule + hydrogens weight -188: ok 1056 # molecular exact mass after hydrogen addition -188: ok 1057 # molecular formula -188: ok 1058 # molecular weight -188: ok 1059 # molecular exact mass -188: ok 1060 # molecular hydrogen-added formula -188: ok 1061 # molecule + hydrogens weight -188: ok 1062 # molecular exact mass after hydrogen addition -188: ok 1063 # molecular formula -188: ok 1064 # molecular weight -188: ok 1065 # molecular exact mass -188: ok 1066 # molecular hydrogen-added formula -188: ok 1067 # molecule + hydrogens weight -188: ok 1068 # molecular exact mass after hydrogen addition -188: ok 1069 # molecular formula -188: ok 1070 # molecular weight -188: ok 1071 # molecular exact mass -188: ok 1072 # molecular hydrogen-added formula -188: ok 1073 # molecule + hydrogens weight -188: ok 1074 # molecular exact mass after hydrogen addition -188: ok 1075 # molecular formula -188: ok 1076 # molecular weight -188: ok 1077 # molecular exact mass -188: ok 1078 # molecular hydrogen-added formula -188: ok 1079 # molecule + hydrogens weight -188: ok 1080 # molecular exact mass after hydrogen addition -188: ok 1081 # molecular formula -188: ok 1082 # molecular weight -188: ok 1083 # molecular exact mass -188: ok 1084 # molecular hydrogen-added formula -188: ok 1085 # molecule + hydrogens weight -188: ok 1086 # molecular exact mass after hydrogen addition -188: ok 1087 # molecular formula -188: ok 1088 # molecular weight -188: ok 1089 # molecular exact mass -188: ok 1090 # molecular hydrogen-added formula -188: ok 1091 # molecule + hydrogens weight -188: ok 1092 # molecular exact mass after hydrogen addition -188: ok 1093 # molecular formula -188: ok 1094 # molecular weight -188: ok 1095 # molecular exact mass -188: ok 1096 # molecular hydrogen-added formula -188: ok 1097 # molecule + hydrogens weight -188: ok 1098 # molecular exact mass after hydrogen addition -188: ok 1099 # molecular formula -188: ok 1100 # molecular weight -188: ok 1101 # molecular exact mass -188: ok 1102 # molecular hydrogen-added formula -188: ok 1103 # molecule + hydrogens weight -188: ok 1104 # molecular exact mass after hydrogen addition -188: ok 1105 # molecular formula -188: ok 1106 # molecular weight -188: ok 1107 # molecular exact mass -188: ok 1108 # molecular hydrogen-added formula -188: ok 1109 # molecule + hydrogens weight -188: ok 1110 # molecular exact mass after hydrogen addition -188: ok 1111 # molecular formula -188: ok 1112 # molecular weight -188: ok 1113 # molecular exact mass -188: ok 1114 # molecular hydrogen-added formula -188: ok 1115 # molecule + hydrogens weight -188: ok 1116 # molecular exact mass after hydrogen addition -188: ok 1117 # molecular formula -188: ok 1118 # molecular weight -188: ok 1119 # molecular exact mass -188: ok 1120 # molecular hydrogen-added formula -188: ok 1121 # molecule + hydrogens weight -188: ok 1122 # molecular exact mass after hydrogen addition -188: ok 1123 # molecular formula -188: ok 1124 # molecular weight -188: ok 1125 # molecular exact mass -188: ok 1126 # molecular hydrogen-added formula -188: ok 1127 # molecule + hydrogens weight -188: ok 1128 # molecular exact mass after hydrogen addition -188: ok 1129 # molecular formula -188: ok 1130 # molecular weight -188: ok 1131 # molecular exact mass -188: ok 1132 # molecular hydrogen-added formula -188: ok 1133 # molecule + hydrogens weight -188: ok 1134 # molecular exact mass after hydrogen addition -188: ok 1135 # molecular formula -188: ok 1136 # molecular weight -188: ok 1137 # molecular exact mass -188: ok 1138 # molecular hydrogen-added formula -188: ok 1139 # molecule + hydrogens weight -188: ok 1140 # molecular exact mass after hydrogen addition -188: ok 1141 # molecular formula -188: ok 1142 # molecular weight -188: ok 1143 # molecular exact mass -188: ok 1144 # molecular hydrogen-added formula -188: ok 1145 # molecule + hydrogens weight -188: ok 1146 # molecular exact mass after hydrogen addition -188: ok 1147 # molecular formula -188: ok 1148 # molecular weight -188: ok 1149 # molecular exact mass -188: ok 1150 # molecular hydrogen-added formula -188: ok 1151 # molecule + hydrogens weight -188: ok 1152 # molecular exact mass after hydrogen addition -188: ok 1153 # molecular formula -188: ok 1154 # molecular weight -188: ok 1155 # molecular exact mass -188: ok 1156 # molecular hydrogen-added formula -188: ok 1157 # molecule + hydrogens weight -188: ok 1158 # molecular exact mass after hydrogen addition -188: ok 1159 # molecular formula -188: ok 1160 # molecular weight -188: ok 1161 # molecular exact mass -188: ok 1162 # molecular hydrogen-added formula -188: ok 1163 # molecule + hydrogens weight -188: ok 1164 # molecular exact mass after hydrogen addition -188: ok 1165 # molecular formula -188: ok 1166 # molecular weight -188: ok 1167 # molecular exact mass -188: ok 1168 # molecular hydrogen-added formula -188: ok 1169 # molecule + hydrogens weight -188: ok 1170 # molecular exact mass after hydrogen addition -188: ok 1171 # molecular formula -188: ok 1172 # molecular weight -188: ok 1173 # molecular exact mass -188: ok 1174 # molecular hydrogen-added formula -188: ok 1175 # molecule + hydrogens weight -188: ok 1176 # molecular exact mass after hydrogen addition -188: ok 1177 # molecular formula -188: ok 1178 # molecular weight -188: ok 1179 # molecular exact mass -188: ok 1180 # molecular hydrogen-added formula -188: ok 1181 # molecule + hydrogens weight -188: ok 1182 # molecular exact mass after hydrogen addition -188: ok 1183 # molecular formula -188: ok 1184 # molecular weight -188: ok 1185 # molecular exact mass -188: ok 1186 # molecular hydrogen-added formula -188: ok 1187 # molecule + hydrogens weight -188: ok 1188 # molecular exact mass after hydrogen addition -188: ok 1189 # molecular formula -188: ok 1190 # molecular weight -188: ok 1191 # molecular exact mass -188: ok 1192 # molecular hydrogen-added formula -188: ok 1193 # molecule + hydrogens weight -188: ok 1194 # molecular exact mass after hydrogen addition -188: ok 1195 # molecular formula -188: ok 1196 # molecular weight -188: ok 1197 # molecular exact mass -188: ok 1198 # molecular hydrogen-added formula -188: ok 1199 # molecule + hydrogens weight -188: ok 1200 # molecular exact mass after hydrogen addition -188: ok 1201 # molecular formula -188: ok 1202 # molecular weight -188: ok 1203 # molecular exact mass -188: ok 1204 # molecular hydrogen-added formula -188: ok 1205 # molecule + hydrogens weight -188: ok 1206 # molecular exact mass after hydrogen addition -188: ok 1207 # molecular formula -188: ok 1208 # molecular weight -188: ok 1209 # molecular exact mass -188: ok 1210 # molecular hydrogen-added formula -188: ok 1211 # molecule + hydrogens weight -188: ok 1212 # molecular exact mass after hydrogen addition -188: ok 1213 # molecular formula -188: ok 1214 # molecular weight -188: ok 1215 # molecular exact mass -188: ok 1216 # molecular hydrogen-added formula -188: ok 1217 # molecule + hydrogens weight -188: ok 1218 # molecular exact mass after hydrogen addition -188: ok 1219 # molecular formula -188: ok 1220 # molecular weight -188: ok 1221 # molecular exact mass -188: ok 1222 # molecular hydrogen-added formula -188: ok 1223 # molecule + hydrogens weight -188: ok 1224 # molecular exact mass after hydrogen addition -188: ok 1225 # molecular formula -188: ok 1226 # molecular weight -188: ok 1227 # molecular exact mass -188: ok 1228 # molecular hydrogen-added formula -188: ok 1229 # molecule + hydrogens weight -188: ok 1230 # molecular exact mass after hydrogen addition -188: ok 1231 # molecular formula -188: ok 1232 # molecular weight -188: ok 1233 # molecular exact mass -188: ok 1234 # molecular hydrogen-added formula -188: ok 1235 # molecule + hydrogens weight -188: ok 1236 # molecular exact mass after hydrogen addition -188: ok 1237 # molecular formula -188: ok 1238 # molecular weight -188: ok 1239 # molecular exact mass -188: ok 1240 # molecular hydrogen-added formula -188: ok 1241 # molecule + hydrogens weight -188: ok 1242 # molecular exact mass after hydrogen addition -188: ok 1243 # molecular formula -188: ok 1244 # molecular weight -188: ok 1245 # molecular exact mass -188: ok 1246 # molecular hydrogen-added formula -188: ok 1247 # molecule + hydrogens weight -188: ok 1248 # molecular exact mass after hydrogen addition -188: ok 1249 # molecular formula -188: ok 1250 # molecular weight -188: ok 1251 # molecular exact mass -188: ok 1252 # molecular hydrogen-added formula -188: ok 1253 # molecule + hydrogens weight -188: ok 1254 # molecular exact mass after hydrogen addition -188: ok 1255 # molecular formula -188: ok 1256 # molecular weight -188: ok 1257 # molecular exact mass -188: ok 1258 # molecular hydrogen-added formula -188: ok 1259 # molecule + hydrogens weight -188: ok 1260 # molecular exact mass after hydrogen addition -188: ok 1261 # molecular formula -188: ok 1262 # molecular weight -188: ok 1263 # molecular exact mass -188: ok 1264 # molecular hydrogen-added formula -188: ok 1265 # molecule + hydrogens weight -188: ok 1266 # molecular exact mass after hydrogen addition -188: ok 1267 # molecular formula -188: ok 1268 # molecular weight -188: ok 1269 # molecular exact mass -188: ok 1270 # molecular hydrogen-added formula -188: ok 1271 # molecule + hydrogens weight -188: ok 1272 # molecular exact mass after hydrogen addition -188: ok 1273 # molecular formula -188: ok 1274 # molecular weight -188: ok 1275 # molecular exact mass -188: ok 1276 # molecular hydrogen-added formula -188: ok 1277 # molecule + hydrogens weight -188: ok 1278 # molecular exact mass after hydrogen addition -188: ok 1279 # molecular formula -188: ok 1280 # molecular weight -188: ok 1281 # molecular exact mass -188: ok 1282 # molecular hydrogen-added formula -188: ok 1283 # molecule + hydrogens weight -188: ok 1284 # molecular exact mass after hydrogen addition -188: ok 1285 # molecular formula -188: ok 1286 # molecular weight -188: ok 1287 # molecular exact mass -188: ok 1288 # molecular hydrogen-added formula -188: ok 1289 # molecule + hydrogens weight -188: ok 1290 # molecular exact mass after hydrogen addition -188: ok 1291 # molecular formula -188: ok 1292 # molecular weight -188: ok 1293 # molecular exact mass -188: ok 1294 # molecular hydrogen-added formula -188: ok 1295 # molecule + hydrogens weight -188: ok 1296 # molecular exact mass after hydrogen addition -188: ok 1297 # molecular formula -188: ok 1298 # molecular weight -188: ok 1299 # molecular exact mass -188: ok 1300 # molecular hydrogen-added formula -188: ok 1301 # molecule + hydrogens weight -188: ok 1302 # molecular exact mass after hydrogen addition -188: ok 1303 # molecular formula -188: ok 1304 # molecular weight -188: ok 1305 # molecular exact mass -188: ok 1306 # molecular hydrogen-added formula -188: ok 1307 # molecule + hydrogens weight -188: ok 1308 # molecular exact mass after hydrogen addition -188: ok 1309 # molecular formula -188: ok 1310 # molecular weight -188: ok 1311 # molecular exact mass -188: ok 1312 # molecular hydrogen-added formula -188: ok 1313 # molecule + hydrogens weight -188: ok 1314 # molecular exact mass after hydrogen addition -188: ok 1315 # molecular formula -188: ok 1316 # molecular weight -188: ok 1317 # molecular exact mass -188: ok 1318 # molecular hydrogen-added formula -188: ok 1319 # molecule + hydrogens weight -188: ok 1320 # molecular exact mass after hydrogen addition -188: ok 1321 # molecular formula -188: ok 1322 # molecular weight -188: ok 1323 # molecular exact mass -188: ok 1324 # molecular hydrogen-added formula -188: ok 1325 # molecule + hydrogens weight -188: ok 1326 # molecular exact mass after hydrogen addition -188: ok 1327 # molecular formula -188: ok 1328 # molecular weight -188: ok 1329 # molecular exact mass -188: ok 1330 # molecular hydrogen-added formula -188: ok 1331 # molecule + hydrogens weight -188: ok 1332 # molecular exact mass after hydrogen addition -188: ok 1333 # molecular formula -188: ok 1334 # molecular weight -188: ok 1335 # molecular exact mass -188: ok 1336 # molecular hydrogen-added formula -188: ok 1337 # molecule + hydrogens weight -188: ok 1338 # molecular exact mass after hydrogen addition -188: ok 1339 # molecular formula -188: ok 1340 # molecular weight -188: ok 1341 # molecular exact mass -188: ok 1342 # molecular hydrogen-added formula -188: ok 1343 # molecule + hydrogens weight -188: ok 1344 # molecular exact mass after hydrogen addition -188: ok 1345 # molecular formula -188: ok 1346 # molecular weight -188: ok 1347 # molecular exact mass -188: ok 1348 # molecular hydrogen-added formula -188: ok 1349 # molecule + hydrogens weight -188: ok 1350 # molecular exact mass after hydrogen addition -188: ok 1351 # molecular formula -188: ok 1352 # molecular weight -188: ok 1353 # molecular exact mass -188: ok 1354 # molecular hydrogen-added formula -188: ok 1355 # molecule + hydrogens weight -188: ok 1356 # molecular exact mass after hydrogen addition -188: ok 1357 # molecular formula -188: ok 1358 # molecular weight -188: ok 1359 # molecular exact mass -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vje_zga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vjh_j35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vji_j53.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vjk_m51.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vjl_w94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vjm_w61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vjs_10s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vjt_10r.sdf -188: ok 1360 # molecular hydrogen-added formula -188: ok 1361 # molecule + hydrogens weight -188: ok 1362 # molecular exact mass after hydrogen addition -188: ok 1363 # molecular formula -188: ok 1364 # molecular weight -188: ok 1365 # molecular exact mass -188: ok 1366 # molecular hydrogen-added formula -188: ok 1367 # molecule + hydrogens weight -188: ok 1368 # molecular exact mass after hydrogen addition -188: ok 1369 # molecular formula -188: ok 1370 # molecular weight -188: ok 1371 # molecular exact mass -188: ok 1372 # molecular hydrogen-added formula -188: ok 1373 # molecule + hydrogens weight -188: ok 1374 # molecular exact mass after hydrogen addition -188: ok 1375 # molecular formula -188: ok 1376 # molecular weight -188: ok 1377 # molecular exact mass -188: ok 1378 # molecular hydrogen-added formula -188: ok 1379 # molecule + hydrogens weight -188: ok 1380 # molecular exact mass after hydrogen addition -188: ok 1381 # molecular formula -188: ok 1382 # molecular weight -188: ok 1383 # molecular exact mass -188: ok 1384 # molecular hydrogen-added formula -188: ok 1385 # molecule + hydrogens weight -188: ok 1386 # molecular exact mass after hydrogen addition -188: ok 1387 # molecular formula -188: ok 1388 # molecular weight -188: ok 1389 # molecular exact mass -188: ok 1390 # molecular hydrogen-added formula -188: ok 1391 # molecule + hydrogens weight -188: ok 1392 # molecular exact mass after hydrogen addition -188: ok 1393 # molecular formula -188: ok 1394 # molecular weight -188: ok 1395 # molecular exact mass -188: ok 1396 # molecular hydrogen-added formula -188: ok 1397 # molecule + hydrogens weight -188: ok 1398 # molecular exact mass after hydrogen addition -188: ok 1399 # molecular formula -188: ok 1400 # molecular weight -188: ok 1401 # molecular exact mass -188: ok 1402 # molecular hydrogen-added formula -188: ok 1403 # molecule + hydrogens weight -188: ok 1404 # molecular exact mass after hydrogen addition -188: ok 1405 # molecular formula -188: ok 1406 # molecular weight -188: ok 1407 # molecular exact mass -188: ok 1408 # molecular hydrogen-added formula -188: ok 1409 # molecule + hydrogens weight -188: ok 1410 # molecular exact mass after hydrogen addition -188: ok 1411 # molecular formula -188: ok 1412 # molecular weight -188: ok 1413 # molecular exact mass -188: ok 1414 # molecular hydrogen-added formula -188: ok 1415 # molecule + hydrogens weight -188: ok 1416 # molecular exact mass after hydrogen addition -188: ok 1417 # molecular formula -188: ok 1418 # molecular weight -188: ok 1419 # molecular exact mass -188: ok 1420 # molecular hydrogen-added formula -188: ok 1421 # molecule + hydrogens weight -188: ok 1422 # molecular exact mass after hydrogen addition -188: ok 1423 # molecular formula -188: ok 1424 # molecular weight -188: ok 1425 # molecular exact mass -188: ok 1426 # molecular hydrogen-added formula -188: ok 1427 # molecule + hydrogens weight -188: ok 1428 # molecular exact mass after hydrogen addition -188: ok 1429 # molecular formula -188: ok 1430 # molecular weight -188: ok 1431 # molecular exact mass -188: ok 1432 # molecular hydrogen-added formula -188: ok 1433 # molecule + hydrogens weight -188: ok 1434 # molecular exact mass after hydrogen addition -188: ok 1435 # molecular formula -188: ok 1436 # molecular weight -188: ok 1437 # molecular exact mass -188: ok 1438 # molecular hydrogen-added formula -188: ok 1439 # molecule + hydrogens weight -188: ok 1440 # molecular exact mass after hydrogen addition -188: ok 1441 # molecular formula -188: ok 1442 # molecular weight -188: ok 1443 # molecular exact mass -188: ok 1444 # molecular hydrogen-added formula -188: ok 1445 # molecule + hydrogens weight -188: ok 1446 # molecular exact mass after hydrogen addition -188: ok 1447 # molecular formula -188: ok 1448 # molecular weight -188: ok 1449 # molecular exact mass -188: ok 1450 # molecular hydrogen-added formula -188: ok 1451 # molecule + hydrogens weight -188: ok 1452 # molecular exact mass after hydrogen addition -188: ok 1453 # molecular formula -188: ok 1454 # molecular weight -188: ok 1455 # molecular exact mass -188: ok 1456 # molecular hydrogen-added formula -188: ok 1457 # molecule + hydrogens weight -188: ok 1458 # molecular exact mass after hydrogen addition -188: ok 1459 # molecular formula -188: ok 1460 # molecular weight -188: ok 1461 # molecular exact mass -188: ok 1462 # molecular hydrogen-added formula -188: ok 1463 # molecule + hydrogens weight -188: ok 1464 # molecular exact mass after hydrogen addition -188: ok 1465 # molecular formula -188: ok 1466 # molecular weight -188: ok 1467 # molecular exact mass -188: ok 1468 # molecular hydrogen-added formula -188: ok 1469 # molecule + hydrogens weight -188: ok 1470 # molecular exact mass after hydrogen addition -188: ok 1471 # molecular formula -188: ok 1472 # molecular weight -188: ok 1473 # molecular exact mass -188: ok 1474 # molecular hydrogen-added formula -188: ok 1475 # molecule + hydrogens weight -188: ok 1476 # molecular exact mass after hydrogen addition -188: ok 1477 # molecular formula -188: ok 1478 # molecular weight -188: ok 1479 # molecular exact mass -188: ok 1480 # molecular hydrogen-added formula -188: ok 1481 # molecule + hydrogens weight -188: ok 1482 # molecular exact mass after hydrogen addition -188: ok 1483 # molecular formula -188: ok 1484 # molecular weight -188: ok 1485 # molecular exact mass -188: ok 1486 # molecular hydrogen-added formula -188: ok 1487 # molecule + hydrogens weight -188: ok 1488 # molecular exact mass after hydrogen addition -188: ok 1489 # molecular formula -188: ok 1490 # molecular weight -188: ok 1491 # molecular exact mass -188: ok 1492 # molecular hydrogen-added formula -188: ok 1493 # molecule + hydrogens weight -188: ok 1494 # molecular exact mass after hydrogen addition -188: ok 1495 # molecular formula -188: ok 1496 # molecular weight -188: ok 1497 # molecular exact mass -188: ok 1498 # molecular hydrogen-added formula -188: ok 1499 # molecule + hydrogens weight -188: ok 1500 # molecular exact mass after hydrogen addition -188: ok 1501 # molecular formula -188: ok 1502 # molecular weight -188: ok 1503 # molecular exact mass -188: ok 1504 # molecular hydrogen-added formula -188: ok 1505 # molecule + hydrogens weight -188: ok 1506 # molecular exact mass after hydrogen addition -188: ok 1507 # molecular formula -188: ok 1508 # molecular weight -188: ok 1509 # molecular exact mass -188: ok 1510 # molecular hydrogen-added formula -188: ok 1511 # molecule + hydrogens weight -188: ok 1512 # molecular exact mass after hydrogen addition -188: ok 1513 # molecular formula -188: ok 1514 # molecular weight -188: ok 1515 # molecular exact mass -188: ok 1516 # molecular hydrogen-added formula -188: ok 1517 # molecule + hydrogens weight -188: ok 1518 # molecular exact mass after hydrogen addition -188: ok 1519 # molecular formula -188: ok 1520 # molecular weight -188: ok 1521 # molecular exact mass -188: ok 1522 # molecular hydrogen-added formula -188: ok 1523 # molecule + hydrogens weight -188: ok 1524 # molecular exact mass after hydrogen addition -188: ok 1525 # molecular formula -188: ok 1526 # molecular weight -188: ok 1527 # molecular exact mass -188: ok 1528 # molecular hydrogen-added formula -188: ok 1529 # molecule + hydrogens weight -188: ok 1530 # molecular exact mass after hydrogen addition -188: ok 1531 # molecular formula -188: ok 1532 # molecular weight -188: ok 1533 # molecular exact mass -188: ok 1534 # molecular hydrogen-added formula -188: ok 1535 # molecule + hydrogens weight -188: ok 1536 # molecular exact mass after hydrogen addition -188: ok 1537 # molecular formula -188: ok 1538 # molecular weight -188: ok 1539 # molecular exact mass -188: ok 1540 # molecular hydrogen-added formula -188: ok 1541 # molecule + hydrogens weight -188: ok 1542 # molecular exact mass after hydrogen addition -188: ok 1543 # molecular formula -188: ok 1544 # molecular weight -188: ok 1545 # molecular exact mass -188: ok 1546 # molecular hydrogen-added formula -188: ok 1547 # molecule + hydrogens weight -188: ok 1548 # molecular exact mass after hydrogen addition -188: ok 1549 # molecular formula -188: ok 1550 # molecular weight -188: ok 1551 # molecular exact mass -188: ok 1552 # molecular hydrogen-added formula -188: ok 1553 # molecule + hydrogens weight -188: ok 1554 # molecular exact mass after hydrogen addition -188: ok 1555 # molecular formula -188: ok 1556 # molecular weight -188: ok 1557 # molecular exact mass -188: ok 1558 # molecular hydrogen-added formula -188: ok 1559 # molecule + hydrogens weight -188: ok 1560 # molecular exact mass after hydrogen addition -188: ok 1561 # molecular formula -188: ok 1562 # molecular weight -188: ok 1563 # molecular exact mass -188: ok 1564 # molecular hydrogen-added formula -188: ok 1565 # molecule + hydrogens weight -188: ok 1566 # molecular exact mass after hydrogen addition -188: ok 1567 # molecular formula -188: ok 1568 # molecular weight -188: ok 1569 # molecular exact mass -188: ok 1570 # molecular hydrogen-added formula -188: ok 1571 # molecule + hydrogens weight -188: ok 1572 # molecular exact mass after hydrogen addition -188: ok 1573 # molecular formula -188: ok 1574 # molecular weight -188: ok 1575 # molecular exact mass -188: ok 1576 # molecular hydrogen-added formula -188: ok 1577 # molecule + hydrogens weight -188: ok 1578 # molecular exact mass after hydrogen addition -188: ok 1579 # molecular formula -188: ok 1580 # molecular weight -188: ok 1581 # molecular exact mass -188: ok 1582 # molecular hydrogen-added formula -188: ok 1583 # molecule + hydrogens weight -188: ok 1584 # molecular exact mass after hydrogen addition -188: ok 1585 # molecular formula -188: ok 1586 # molecular weight -188: ok 1587 # molecular exact mass -188: ok 1588 # molecular hydrogen-added formula -188: ok 1589 # molecule + hydrogens weight -188: ok 1590 # molecular exact mass after hydrogen addition -188: ok 1591 # molecular formula -188: ok 1592 # molecular weight -188: ok 1593 # molecular exact mass -188: ok 1594 # molecular hydrogen-added formula -188: ok 1595 # molecule + hydrogens weight -188: ok 1596 # molecular exact mass after hydrogen addition -188: ok 1597 # molecular formula -188: ok 1598 # molecular weight -188: ok 1599 # molecular exact mass -188: ok 1600 # molecular hydrogen-added formula -188: ok 1601 # molecule + hydrogens weight -188: ok 1602 # molecular exact mass after hydrogen addition -188: ok 1603 # molecular formula -188: ok 1604 # molecular weight -188: ok 1605 # molecular exact mass -188: ok 1606 # molecular hydrogen-added formula -188: ok 1607 # molecule + hydrogens weight -188: ok 1608 # molecular exact mass after hydrogen addition -188: ok 1609 # molecular formula -188: ok 1610 # molecular weight -188: ok 1611 # molecular exact mass -188: ok 1612 # molecular hydrogen-added formula -188: ok 1613 # molecule + hydrogens weight -188: ok 1614 # molecular exact mass after hydrogen addition -188: ok 1615 # molecular formula -188: ok 1616 # molecular weight -188: ok 1617 # molecular exact mass -188: ok 1618 # molecular hydrogen-added formula -188: ok 1619 # molecule + hydrogens weight -188: ok 1620 # molecular exact mass after hydrogen addition -188: ok 1621 # molecular formula -188: ok 1622 # molecular weight -188: ok 1623 # molecular exact mass -188: ok 1624 # molecular hydrogen-added formula -188: ok 1625 # molecule + hydrogens weight -188: ok 1626 # molecular exact mass after hydrogen addition -188: ok 1627 # molecular formula -188: ok 1628 # molecular weight -188: ok 1629 # molecular exact mass -188: ok 1630 # molecular hydrogen-added formula -188: ok 1631 # molecule + hydrogens weight -188: ok 1632 # molecular exact mass after hydrogen addition -188: 1..1632 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vlj_ddj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vm6_ri2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vn2_tls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vn9_ank.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vng_fuu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vnj_psj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vnm_sdd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vo3_0kf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vp1_04a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vp2_bp0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vp3_bp8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vp4_bp9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vq5_mmj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vqe_fmq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vqs_jt1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vqu_o22.sdf -177/229 Test #188: test_formula_1 ................... Passed 1.76 sec -test 189 - Start 189: test_internalcoord_1 - -189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1" -189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -189: Environment variables: -189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -189: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vrt_ys2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vru_ys3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vrv_ysd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vrw_ys5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vrz_vrz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs0_vs0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs1_vsa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs2_vsb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs3_vse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs4_vsf.sdf -189: # Unit tests for z-matrix conversion -189: 1..2 -189: ok 1 -189: ok 2 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs5_vsg.sdf -178/229 Test #189: test_internalcoord_1 ............. Passed 0.12 sec -test 190 - Start 190: test_invalidsmarts_1 - -190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1" -190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -190: Environment variables: -190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -190: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs6_vsh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsj_2xp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vso_ek1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsp_ek8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsw_r31.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsx_r32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt3_vdx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt5_yi2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt6_5yi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt8_yi3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt9_yi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vtb_tka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vtc_tk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vtd_tkd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vu8_mds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vuc_hhe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vuz_k15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vv0_kh3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vv7_0b1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vva_chw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vw6_im6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vw7_vpx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vw8_df6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vw9_hpj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vwj_db3.sdf -190: # Testing invalid SMARTS parsing... -190: ok 1 -190: ok 2 -190: ok 3 -190: ok 4 -190: ok 5 -190: ok 6 -190: ok 7 -190: ok 8 -190: ok 9 -190: ok 10 -190: ok 11 -190: ok 12 -190: ok 13 -190: ok 14 -190: ok 15 -190: ok 16 -190: ok 17 -190: ok 18 -190: ok 19 -190: ok 20 # random data #1 -190: # read 104188 -190: ok 21 # random data #2 -190: # read 77768 -190: ok 22 # random data #3 -190: # read 100058 -190: 1..22 -179/229 Test #190: test_invalidsmarts_1 ............. Passed 0.18 sec -test 191 - Start 191: test_invalidsmiles_1 - -191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1" -191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -191: Environment variables: -191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -191: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vwk_4gh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vyd_vyd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vye_vye.sdf -191: Usage: invalid-smiles -191: Tests Open Babel SMILES parsing - rejecting invalid patterns. -180/229 Test #191: test_invalidsmiles_1 ............. Passed 0.08 sec -test 192 - Start 192: test_iterators_1 - -192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1" -192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -192: Environment variables: -192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -192: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vyf_vyf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vzb_sqs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vzc_uul.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vzv_vzv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0a_ds5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0c_6ds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0g_w07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0h_w12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0i_o11.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0j_t08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0t_hpu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0u_hpw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w0y_ds4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w10_ro9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w18_n13.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1f_1o5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1l_hro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1m_rro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1n_iro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1p_ero.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1q_yro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1r_mro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1t_wro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1u_lro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w1x_xro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w22_2ro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w23_3ro.sdf -192: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2c_n15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2j_qro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2k_kro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2l_vro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2m_zro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2n_rod.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2o_03p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2s_w2r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w2u_rou.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w32_w32.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w33_w19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w3j_c09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w3k_l07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w3l_rx8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w3o_roe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w4i_8lg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w4j_2ld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w4k_3ld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w54_rnb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w55_1fm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w5e_nvw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w5q_3kl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w5r_loa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w5t_lhp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w68_viv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w69_ltz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w6y_w6y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w70_w70.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w72_w7b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w73_w73.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w74_w74.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w75_w75.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w76_w76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7c_w7c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7d_w7d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7e_w7f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7g_w7g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7h_w7h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7i_w7i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7j_w7j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7k_w7k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7l_w7l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7m_w7m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7n_w7n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7o_w7o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7p_w7p.sdf -192: # Testing iterators... -192: ok 1 -192: ok 2 -192: ok 3 -192: ok 4 -192: ok 5 -192: ok 6 -192: ok 7 -192: ok 8 -192: ok 9 -192: ok 10 -192: ok 11 -192: ok 12 -192: ok 13 -192: ok 14 -192: ok 15 -192: ok 16 -192: ok 17 -192: ok 18 -192: ok 19 -192: ok 20 -192: ok 21 -192: ok 22 -192: ok 23 -192: ok 24 -192: ok 25 -192: ok 26 -192: ok 27 -192: ok 28 -192: ok 29 -192: ok 30 -192: ok 31 -192: ok 32 -192: ok 33 -192: ok 34 -192: ok 35 -192: ok 36 -192: ok 37 -192: ok 38 -192: ok 39 -192: ok 40 -192: ok 41 -192: ok 42 -192: ok 43 -192: ok 44 -192: ok 45 -192: ok 46 -192: ok 47 -192: ok 48 -192: ok 49 -192: ok 50 -192: ok 51 -192: ok 52 -192: ok 53 -192: ok 54 -192: ok 55 -192: ok 56 -192: ok 57 -192: ok 58 -192: ok 59 -192: ok 60 -192: ok 61 -192: ok 62 -192: ok 63 -192: ok 64 -192: ok 65 -192: ok 66 -192: ok 67 -192: ok 68 -192: ok 69 -192: ok 70 -192: ok 71 -192: ok 72 -192: ok 73 -192: ok 74 -192: ok 75 -192: ok 76 -192: ok 77 -192: ok 78 -192: ok 79 -192: ok 80 -192: ok 81 -192: ok 82 -192: ok 83 -192: ok 84 -192: ok 85 -192: ok 86 -192: ok 87 -192: ok 88 -192: ok 89 -192: ok 90 -192: ok 91 -192: ok 92 -192: ok 93 -192: ok 94 -192: ok 95 -192: ok 96 -192: ok 97 -192: ok 98 -192: ok 99 -192: ok 100 -192: ok 101 -192: ok 102 -192: ok 103 -192: ok 104 -192: ok 105 -192: ok 106 -192: ok 107 -192: ok 108 -192: ok 109 -192: ok 110 -192: ok 111 -192: ok 112 -192: ok 113 -192: ok 114 -192: ok 115 -192: ok 116 -192: ok 117 -192: ok 118 -192: ok 119 -192: ok 120 -192: ok 121 -192: ok 122 -192: ok 123 -192: ok 124 -192: ok 125 -192: ok 126 -192: ok 127 -192: ok 128 -192: ok 129 -192: ok 130 -192: ok 131 -192: ok 132 -192: ok 133 -192: ok 134 -192: ok 135 -192: ok 136 -192: ok 137 -192: ok 138 -192: ok 139 -192: ok 140 -192: ok 141 -192: ok 142 -192: ok 143 -192: ok 144 -192: ok 145 -192: ok 146 -192: ok 147 -192: ok 148 -192: ok 149 -192: ok 150 -192: ok 151 -192: ok 152 -192: ok 153 -192: ok 154 -192: ok 155 -192: ok 156 -192: ok 157 -192: ok 158 -192: ok 159 -192: ok 160 -192: ok 161 -192: ok 162 -192: ok 163 -192: ok 164 -192: ok 165 -192: ok 166 -192: ok 167 -192: ok 168 -192: ok 169 -192: ok 170 -192: ok 171 -192: ok 172 -192: ok 173 -192: ok 174 -192: ok 175 -192: ok 176 -192: ok 177 -192: ok 178 -192: ok 179 -192: ok 180 -192: ok 181 -192: ok 182 -192: ok 183 -192: ok 184 -192: ok 185 -192: ok 186 -192: ok 187 -192: ok 188 -192: ok 189 -192: ok 190 -192: ok 191 -192: ok 192 -192: ok 193 -192: ok 194 -192: ok 195 -192: ok 196 -192: ok 197 -192: ok 198 -192: ok 199 -192: ok 200 -192: ok 201 -192: ok 202 -192: ok 203 -192: ok 204 -192: ok 205 -192: ok 206 -192: ok 207 -192: ok 208 -192: ok 209 -192: ok 210 -192: ok 211 -192: ok 212 -192: ok 213 -192: ok 214 -192: ok 215 -192: ok 216 -192: ok 217 -192: ok 218 -192: ok 219 -192: ok 220 -192: ok 221 -192: ok 222 -192: ok 223 -192: ok 224 -192: ok 225 -192: ok 226 -192: ok 227 -192: ok 228 -192: ok 229 -192: ok 230 -192: ok 231 -192: ok 232 -192: ok 233 -192: ok 234 -192: ok 235 -192: ok 236 -192: ok 237 -192: ok 238 -192: ok 239 -192: ok 240 -192: ok 241 -192: ok 242 -192: ok 243 -192: ok 244 -192: ok 245 -192: ok 246 -192: ok 247 -192: ok 248 -192: ok 249 -192: ok 250 -192: ok 251 -192: ok 252 -192: ok 253 -192: ok 254 -192: ok 255 -192: ok 256 -192: ok 257 -192: ok 258 -192: ok 259 -192: ok 260 -192: ok 261 -192: ok 262 -192: ok 263 -192: ok 264 -192: ok 265 -192: ok 266 -192: ok 267 -192: ok 268 -192: ok 269 -192: ok 270 -192: ok 271 -192: ok 272 -192: ok 273 -192: ok 274 -192: ok 275 -192: ok 276 -192: ok 277 -192: ok 278 -192: ok 279 -192: ok 280 -192: ok 281 -192: ok 282 -192: ok 283 -192: ok 284 -192: ok 285 -192: ok 286 -192: ok 287 -192: ok 288 -192: ok 289 -192: ok 290 -192: ok 291 -192: ok 292 -192: ok 293 -192: ok 294 -192: ok 295 -192: ok 296 -192: ok 297 -192: ok 298 -192: ok 299 -192: ok 300 -192: ok 301 -192: ok 302 -192: ok 303 -192: ok 304 -192: ok 305 -192: ok 306 -192: ok 307 -192: ok 308 -192: ok 309 -192: ok 310 -192: ok 311 -192: ok 312 -192: ok 313 -192: ok 314 -192: ok 315 -192: ok 316 -192: ok 317 -192: ok 318 -192: ok 319 -192: ok 320 -192: ok 321 -192: ok 322 -192: ok 323 -192: ok 324 -192: ok 325 -192: ok 326 -192: ok 327 -192: ok 328 -192: ok 329 -192: ok 330 -192: ok 331 -192: ok 332 -192: ok 333 -192: ok 334 -192: ok 335 -192: ok 336 -192: ok 337 -192: ok 338 -192: ok 339 -192: ok 340 -192: ok 341 -192: ok 342 -192: ok 343 -192: ok 344 -192: ok 345 -192: ok 346 -192: ok 347 -192: ok 348 -192: ok 349 -192: ok 350 -192: ok 351 -192: ok 352 -192: ok 353 -192: ok 354 -192: ok 355 -192: ok 356 -192: ok 357 -192: ok 358 -192: ok 359 -192: ok 360 -192: ok 361 -192: ok 362 -192: ok 363 -192: ok 364 -192: ok 365 -192: ok 366 -192: ok 367 -192: ok 368 -192: ok 369 -192: ok 370 -192: ok 371 -192: ok 372 -192: ok 373 -192: ok 374 -192: ok 375 -192: ok 376 -192: ok 377 -192: ok 378 -192: ok 379 -192: ok 380 -192: ok 381 -192: ok 382 -192: ok 383 -192: ok 384 -192: ok 385 -192: ok 386 -192: ok 387 -192: ok 388 -192: ok 389 -192: ok 390 -192: ok 391 -192: ok 392 -192: ok 393 -192: ok 394 -192: ok 395 -192: ok 396 -192: ok 397 -192: ok 398 -192: ok 399 -192: ok 400 -192: ok 401 -192: ok 402 -192: ok 403 -192: ok 404 -192: ok 405 -192: ok 406 -192: ok 407 -192: ok 408 -192: ok 409 -192: ok 410 -192: ok 411 -192: ok 412 -192: ok 413 -192: ok 414 -192: ok 415 -192: ok 416 -192: ok 417 -192: ok 418 -192: ok 419 -192: ok 420 -192: ok 421 -192: ok 422 -192: ok 423 -192: ok 424 -192: ok 425 -192: ok 426 -192: ok 427 -192: ok 428 -192: ok 429 -192: ok 430 -192: ok 431 -192: ok 432 -192: ok 433 -192: ok 434 -192: ok 435 -192: ok 436 -192: ok 437 -192: ok 438 -192: ok 439 -192: ok 440 -192: ok 441 -192: ok 442 -192: ok 443 -192: ok 444 -192: ok 445 -192: ok 446 -192: ok 447 -192: ok 448 -192: ok 449 -192: ok 450 -192: ok 451 -192: ok 452 -192: ok 453 -192: ok 454 -192: ok 455 -192: ok 456 -192: ok 457 -192: ok 458 -192: ok 459 -192: ok 460 -192: ok 461 -192: ok 462 -192: ok 463 -192: ok 464 -192: ok 465 -192: ok 466 -192: ok 467 -192: ok 468 -192: ok 469 -192: ok 470 -192: ok 471 -192: ok 472 -192: ok 473 -192: ok 474 -192: ok 475 -192: ok 476 -192: ok 477 -192: ok 478 -192: ok 479 -192: ok 480 -192: ok 481 -192: ok 482 -192: ok 483 -192: ok 484 -192: ok 485 -192: ok 486 -192: ok 487 -192: ok 488 -192: ok 489 -192: ok 490 -192: ok 491 -192: ok 492 -192: ok 493 -192: ok 494 -192: ok 495 -192: ok 496 -192: ok 497 -192: ok 498 -192: ok 499 -192: ok 500 -192: ok 501 -192: ok 502 -192: ok 503 -192: ok 504 -192: ok 505 -192: ok 506 -192: ok 507 -192: ok 508 -192: ok 509 -192: ok 510 -192: ok 511 -192: ok 512 -192: ok 513 -192: ok 514 -192: ok 515 -192: ok 516 -192: ok 517 -192: ok 518 -192: ok 519 -192: ok 520 -192: ok 521 -192: ok 522 -192: ok 523 -192: ok 524 -192: ok 525 -192: ok 526 -192: ok 527 -192: ok 528 -192: ok 529 -192: ok 530 -192: ok 531 -192: ok 532 -192: ok 533 -192: ok 534 -192: ok 535 -192: ok 536 -192: ok 537 -192: ok 538 -192: ok 539 -192: ok 540 -192: ok 541 -192: ok 542 -192: ok 543 -192: ok 544 -192: ok 545 -192: ok 546 -192: ok 547 -192: ok 548 -192: ok 549 -192: ok 550 -192: ok 551 -192: ok 552 -192: ok 553 -192: ok 554 -192: ok 555 -192: ok 556 -192: ok 557 -192: ok 558 -192: ok 559 -192: ok 560 -192: ok 561 -192: ok 562 -192: ok 563 -192: ok 564 -192: ok 565 -192: ok 566 -192: ok 567 -192: ok 568 -192: ok 569 -192: ok 570 -192: ok 571 -192: ok 572 -192: ok 573 -192: ok 574 -192: ok 575 -192: ok 576 -192: ok 577 -192: ok 578 -192: ok 579 -192: ok 580 -192: ok 581 -192: ok 582 -192: ok 583 -192: ok 584 -192: ok 585 -192: ok 586 -192: ok 587 -192: ok 588 -192: ok 589 -192: ok 590 -192: ok 591 -192: ok 592 -192: ok 593 -192: ok 594 -192: ok 595 -192: ok 596 -192: ok 597 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7q_w7q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w7r_w7a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w83_w83.sdf -192: ok 598 -192: ok 599 -192: ok 600 -192: ok 601 -192: ok 602 -192: ok 603 -192: ok 604 -192: ok 605 -192: ok 606 -192: ok 607 -192: ok 608 -192: ok 609 -192: ok 610 -192: ok 611 -192: ok 612 -192: ok 613 -192: ok 614 -192: ok 615 -192: ok 616 -192: ok 617 -192: ok 618 -192: ok 619 -192: ok 620 -192: ok 621 -192: ok 622 -192: ok 623 -192: ok 624 -192: ok 625 -192: ok 626 -192: ok 627 -192: ok 628 -192: ok 629 -192: ok 630 -192: ok 631 -192: ok 632 -192: ok 633 -192: ok 634 -192: ok 635 -192: ok 636 -192: ok 637 -192: ok 638 -192: ok 639 -192: ok 640 -192: ok 641 -192: ok 642 -192: ok 643 -192: ok 644 -192: ok 645 -192: ok 646 -192: ok 647 -192: ok 648 -192: ok 649 -192: ok 650 -192: ok 651 -192: ok 652 -192: ok 653 -192: ok 654 -192: ok 655 -192: ok 656 -192: ok 657 -192: ok 658 -192: ok 659 -192: ok 660 -192: ok 661 -192: ok 662 -192: ok 663 -192: ok 664 -192: ok 665 -192: ok 666 -192: ok 667 -192: ok 668 -192: ok 669 -192: ok 670 -192: ok 671 -192: ok 672 -192: ok 673 -192: ok 674 -192: ok 675 -192: ok 676 -192: ok 677 -192: ok 678 -192: ok 679 -192: ok 680 -192: ok 681 -192: ok 682 -192: ok 683 -192: ok 684 -192: ok 685 -192: ok 686 -192: ok 687 -192: ok 688 -192: ok 689 -192: ok 690 -192: ok 691 -192: ok 692 -192: ok 693 -192: ok 694 -192: ok 695 -192: ok 696 -192: ok 697 -192: ok 698 -192: ok 699 -192: ok 700 -192: ok 701 -192: ok 702 -192: ok 703 -192: ok 704 -192: ok 705 -192: ok 706 -192: ok 707 -192: ok 708 -192: ok 709 -192: ok 710 -192: ok 711 -192: ok 712 -192: ok 713 -192: ok 714 -192: ok 715 -192: ok 716 -192: ok 717 -192: ok 718 -192: ok 719 -192: ok 720 -192: ok 721 -192: ok 722 -192: ok 723 -192: ok 724 -192: ok 725 -192: ok 726 -192: ok 727 -192: ok 728 -192: ok 729 -192: ok 730 -192: ok 731 -192: ok 732 -192: ok 733 -192: ok 734 -192: ok 735 -192: ok 736 -192: ok 737 -192: ok 738 -192: ok 739 -192: ok 740 -192: ok 741 -192: ok 742 -192: ok 743 -192: ok 744 -192: ok 745 -192: ok 746 -192: ok 747 -192: ok 748 -192: ok 749 -192: ok 750 -192: ok 751 -192: ok 752 -192: ok 753 -192: ok 754 -192: ok 755 -192: ok 756 -192: ok 757 -192: ok 758 -192: ok 759 -192: ok 760 -192: ok 761 -192: ok 762 -192: ok 763 -192: ok 764 -192: ok 765 -192: ok 766 -192: ok 767 -192: ok 768 -192: ok 769 -192: ok 770 -192: ok 771 -192: ok 772 -192: ok 773 -192: ok 774 -192: ok 775 -192: ok 776 -192: ok 777 -192: ok 778 -192: ok 779 -192: ok 780 -192: ok 781 -192: ok 782 -192: ok 783 -192: ok 784 -192: ok 785 -192: ok 786 -192: ok 787 -192: ok 788 -192: ok 789 -192: ok 790 -192: ok 791 -192: ok 792 -192: ok 793 -192: ok 794 -192: ok 795 -192: ok 796 -192: ok 797 -192: ok 798 -192: ok 799 -192: ok 800 -192: ok 801 -192: ok 802 -192: ok 803 -192: ok 804 -192: ok 805 -192: ok 806 -192: ok 807 -192: ok 808 -192: ok 809 -192: ok 810 -192: ok 811 -192: ok 812 -192: ok 813 -192: ok 814 -192: ok 815 -192: ok 816 -192: ok 817 -192: ok 818 -192: ok 819 -192: ok 820 -192: ok 821 -192: ok 822 -192: ok 823 -192: ok 824 -192: ok 825 -192: ok 826 -192: ok 827 -192: ok 828 -192: ok 829 -192: ok 830 -192: ok 831 -192: ok 832 -192: ok 833 -192: ok 834 -192: ok 835 -192: ok 836 -192: ok 837 -192: ok 838 -192: ok 839 -192: ok 840 -192: ok 841 -192: ok 842 -192: ok 843 -192: ok 844 -192: ok 845 -192: ok 846 -192: ok 847 -192: ok 848 -192: ok 849 -192: ok 850 -192: ok 851 -192: ok 852 -192: ok 853 -192: ok 854 -192: ok 855 -192: ok 856 -192: ok 857 -192: ok 858 -192: ok 859 -192: ok 860 -192: ok 861 -192: ok 862 -192: ok 863 -192: ok 864 -192: ok 865 -192: ok 866 -192: ok 867 -192: ok 868 -192: ok 869 -192: ok 870 -192: ok 871 -192: ok 872 -192: ok 873 -192: ok 874 -192: ok 875 -192: ok 876 -192: ok 877 -192: ok 878 -192: ok 879 -192: ok 880 -192: ok 881 -192: ok 882 -192: ok 883 -192: ok 884 -192: ok 885 -192: ok 886 -192: ok 887 -192: ok 888 -192: ok 889 -192: ok 890 -192: ok 891 -192: ok 892 -192: ok 893 -192: ok 894 -192: ok 895 -192: ok 896 -192: ok 897 -192: ok 898 -192: ok 899 -192: ok 900 -192: ok 901 -192: ok 902 -192: ok 903 -192: ok 904 -192: ok 905 -192: ok 906 -192: ok 907 -192: ok 908 -192: ok 909 -192: ok 910 -192: ok 911 -192: ok 912 -192: ok 913 -192: ok 914 -192: ok 915 -192: ok 916 -192: ok 917 -192: ok 918 -192: ok 919 -192: ok 920 -192: ok 921 -192: ok 922 -192: ok 923 -192: ok 924 -192: ok 925 -192: ok 926 -192: ok 927 -192: ok 928 -192: ok 929 -192: ok 930 -192: ok 931 -192: ok 932 -192: ok 933 -192: ok 934 -192: ok 935 -192: ok 936 -192: ok 937 -192: ok 938 -192: ok 939 -192: ok 940 -192: ok 941 -192: ok 942 -192: ok 943 -192: ok 944 -192: ok 945 -192: ok 946 -192: ok 947 -192: ok 948 -192: ok 949 -192: ok 950 -192: ok 951 -192: ok 952 -192: ok 953 -192: ok 954 -192: ok 955 -192: ok 956 -192: ok 957 -192: ok 958 -192: ok 959 -192: ok 960 -192: ok 961 -192: ok 962 -192: ok 963 -192: ok 964 -192: ok 965 -192: ok 966 -192: ok 967 -192: ok 968 -192: ok 969 -192: ok 970 -192: ok 971 -192: ok 972 -192: ok 973 -192: ok 974 -192: ok 975 -192: ok 976 -192: ok 977 -192: ok 978 -192: ok 979 -192: ok 980 -192: ok 981 -192: ok 982 -192: ok 983 -192: ok 984 -192: ok 985 -192: ok 986 -192: ok 987 -192: ok 988 -192: ok 989 -192: ok 990 -192: ok 991 -192: ok 992 -192: ok 993 -192: ok 994 -192: ok 995 -192: ok 996 -192: ok 997 -192: ok 998 -192: ok 999 -192: ok 1000 -192: ok 1001 -192: ok 1002 -192: ok 1003 -192: ok 1004 -192: ok 1005 -192: ok 1006 -192: ok 1007 -192: ok 1008 -192: ok 1009 -192: ok 1010 -192: ok 1011 -192: ok 1012 -192: ok 1013 -192: ok 1014 -192: ok 1015 -192: ok 1016 -192: ok 1017 -192: ok 1018 -192: ok 1019 -192: ok 1020 -192: ok 1021 -192: ok 1022 -192: ok 1023 -192: ok 1024 -192: ok 1025 -192: ok 1026 -192: ok 1027 -192: ok 1028 -192: ok 1029 -192: ok 1030 -192: ok 1031 -192: ok 1032 -192: ok 1033 -192: ok 1034 -192: ok 1035 -192: ok 1036 -192: ok 1037 -192: ok 1038 -192: ok 1039 -192: ok 1040 -192: ok 1041 -192: ok 1042 -192: ok 1043 -192: ok 1044 -192: ok 1045 -192: ok 1046 -192: ok 1047 -192: ok 1048 -192: ok 1049 -192: ok 1050 -192: ok 1051 -192: ok 1052 -192: ok 1053 -192: ok 1054 -192: ok 1055 -192: ok 1056 -192: ok 1057 -192: ok 1058 -192: ok 1059 -192: ok 1060 -192: ok 1061 -192: ok 1062 -192: ok 1063 -192: ok 1064 -192: ok 1065 -192: ok 1066 -192: ok 1067 -192: ok 1068 -192: ok 1069 -192: ok 1070 -192: ok 1071 -192: ok 1072 -192: ok 1073 -192: ok 1074 -192: ok 1075 -192: ok 1076 -192: ok 1077 -192: ok 1078 -192: ok 1079 -192: ok 1080 -192: ok 1081 -192: ok 1082 -192: ok 1083 -192: ok 1084 -192: ok 1085 -192: ok 1086 -192: ok 1087 -192: ok 1088 -192: ok 1089 -192: ok 1090 -192: ok 1091 -192: ok 1092 -192: ok 1093 -192: ok 1094 -192: ok 1095 -192: ok 1096 -192: ok 1097 -192: ok 1098 -192: ok 1099 -192: ok 1100 -192: ok 1101 -192: ok 1102 -192: ok 1103 -192: ok 1104 -192: ok 1105 -192: ok 1106 -192: ok 1107 -192: ok 1108 -192: ok 1109 -192: ok 1110 -192: ok 1111 -192: ok 1112 -192: ok 1113 -192: ok 1114 -192: ok 1115 -192: ok 1116 -192: ok 1117 -192: ok 1118 -192: ok 1119 -192: ok 1120 -192: ok 1121 -192: ok 1122 -192: ok 1123 -192: ok 1124 -192: ok 1125 -192: ok 1126 -192: ok 1127 -192: ok 1128 -192: ok 1129 -192: ok 1130 -192: ok 1131 -192: ok 1132 -192: ok 1133 -192: ok 1134 -192: ok 1135 -192: ok 1136 -192: ok 1137 -192: ok 1138 -192: ok 1139 -192: ok 1140 -192: ok 1141 -192: ok 1142 -192: ok 1143 -192: ok 1144 -192: ok 1145 -192: ok 1146 -192: ok 1147 -192: ok 1148 -192: ok 1149 -192: ok 1150 -192: ok 1151 -192: ok 1152 -192: ok 1153 -192: ok 1154 -192: ok 1155 -192: ok 1156 -192: ok 1157 -192: ok 1158 -192: ok 1159 -192: ok 1160 -192: ok 1161 -192: ok 1162 -192: ok 1163 -192: ok 1164 -192: ok 1165 -192: ok 1166 -192: ok 1167 -192: ok 1168 -192: ok 1169 -192: ok 1170 -192: ok 1171 -192: ok 1172 -192: ok 1173 -192: ok 1174 -192: ok 1175 -192: ok 1176 -192: ok 1177 -192: ok 1178 -192: ok 1179 -192: ok 1180 -192: ok 1181 -192: ok 1182 -192: ok 1183 -192: ok 1184 -192: ok 1185 -192: ok 1186 -192: ok 1187 -192: ok 1188 -192: ok 1189 -192: ok 1190 -192: ok 1191 -192: ok 1192 -192: ok 1193 -192: ok 1194 -192: ok 1195 -192: ok 1196 -192: ok 1197 -192: ok 1198 -192: ok 1199 -192: ok 1200 -192: ok 1201 -192: ok 1202 -192: ok 1203 -192: ok 1204 -192: ok 1205 -192: ok 1206 -192: ok 1207 -192: ok 1208 -192: ok 1209 -192: ok 1210 -192: ok 1211 -192: ok 1212 -192: ok 1213 -192: ok 1214 -192: ok 1215 -192: ok 1216 -192: ok 1217 -192: ok 1218 -192: ok 1219 -192: ok 1220 -192: ok 1221 -192: ok 1222 -192: ok 1223 -192: ok 1224 -192: ok 1225 -192: ok 1226 -192: ok 1227 -192: ok 1228 -192: ok 1229 -192: ok 1230 -192: ok 1231 -192: ok 1232 -192: ok 1233 -192: ok 1234 -192: ok 1235 -192: ok 1236 -192: ok 1237 -192: ok 1238 -192: ok 1239 -192: ok 1240 -192: ok 1241 -192: ok 1242 -192: ok 1243 -192: ok 1244 -192: ok 1245 -192: ok 1246 -192: ok 1247 -192: ok 1248 -192: ok 1249 -192: ok 1250 -192: ok 1251 -192: ok 1252 -192: ok 1253 -192: ok 1254 -192: ok 1255 -192: ok 1256 -192: ok 1257 -192: ok 1258 -192: ok 1259 -192: ok 1260 -192: ok 1261 -192: ok 1262 -192: ok 1263 -192: ok 1264 -192: ok 1265 -192: ok 1266 -192: ok 1267 -192: ok 1268 -192: ok 1269 -192: ok 1270 -192: ok 1271 -192: ok 1272 -192: ok 1273 -192: ok 1274 -192: ok 1275 -192: ok 1276 -192: ok 1277 -192: ok 1278 -192: ok 1279 -192: ok 1280 -192: ok 1281 -192: ok 1282 -192: ok 1283 -192: ok 1284 -192: ok 1285 -192: ok 1286 -192: ok 1287 -192: ok 1288 -192: ok 1289 -192: ok 1290 -192: ok 1291 -192: ok 1292 -192: ok 1293 -192: ok 1294 -192: ok 1295 -192: ok 1296 -192: ok 1297 -192: ok 1298 -192: ok 1299 -192: ok 1300 -192: ok 1301 -192: ok 1302 -192: ok 1303 -192: ok 1304 -192: ok 1305 -192: ok 1306 -192: ok 1307 -192: ok 1308 -192: ok 1309 -192: ok 1310 -192: ok 1311 -192: ok 1312 -192: ok 1313 -192: ok 1314 -192: ok 1315 -192: ok 1316 -192: ok 1317 -192: ok 1318 -192: ok 1319 -192: ok 1320 -192: ok 1321 -192: ok 1322 -192: ok 1323 -192: ok 1324 -192: ok 1325 -192: ok 1326 -192: ok 1327 -192: ok 1328 -192: ok 1329 -192: ok 1330 -192: ok 1331 -192: ok 1332 -192: ok 1333 -192: ok 1334 -192: ok 1335 -192: ok 1336 -192: ok 1337 -192: ok 1338 -192: ok 1339 -192: ok 1340 -192: ok 1341 -192: ok 1342 -192: 1..1342 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w84_w8z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w85_w85.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w86_w86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w87_w87.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w88_w88.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w9b_pe8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3w9h_p9d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wab_ddw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wav_dwv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3waw_dww.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wax_dwx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3way_dwy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wb2_ygp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wc5_ddk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wc7_ef1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wcf_bh8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wch_8ph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wci_bh5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wcj_e5s.sdf -181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -181/229 Test #192: test_iterators_1 ................. Passed 0.74 sec -test 193 - Start 193: test_logp_psa_1 - -193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1" -193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -193: Environment variables: -193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -193: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wcl_bh3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wcm_er4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wd1_st7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wd4_a1l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wd4_qub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wd9_qpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3weg_fps.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wez_n8v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf0_6dj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf1_6gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf2_ndj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf5_fz8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf6_fz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf7_fs9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf8_f76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wf9_fs7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wfa_edt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wff_wff.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wfg_wfg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wg8_6as.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wgp_ed9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wgt_qsc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wgw_t2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wh0_o4b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wha_wha.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3whw_rux.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 16 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wi2_p98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wi6_yrz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wig_chu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wik_lct.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wil_lcd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wio_h3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wix_lc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wiy_lc6.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wqs_kbk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ws8_x4c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ws9_x4d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wsj_mk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wsp_w09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wt5_ya1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wt7_ya2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wth_im4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wtk_th4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3wtm_n1y.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zg3_udd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zgg_iug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zgz_84t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zh8_c58.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zhs_td6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zht_td9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zhu_td8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zhv_tdw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zhx_fm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zhz_fm7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zi0_fm8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zi4_sfl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zj6_vm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zj7_c1k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zj8_lr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zk5_z18.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zk6_h1i.sdf -193: # Unit tests for OBLogP and OBPSA -193: 1..7 -193: ok 1 -193: ok 2 # 1.4008 -193: ok 3 # 29.46 -193: ok 4 # 2.5815 -193: ok 5 # 0 -193: ok 6 # 2.0264 -193: ok 7 # 29.1 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zkn_wzv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zkp_erb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zku_hcv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zky_wt4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zl2_bwg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zln_h0y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zlo_x8u.sdf -182/229 Test #193: test_logp_psa_1 .................. Passed 1.07 sec -test 194 - Start 194: test_math_1 - -194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1" -194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -194: Environment variables: -194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -194: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zlq_6t9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zlr_x0b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zls_92p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zlu_1ka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zlw_mt8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zlx_5ez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zly_yso.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zm4_22t.sdf -194: # math: repeating each test 1000 times -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zm9_qmq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zme_qc5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zn0_fad.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3znc_bz1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zno_se5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3znp_se2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3znq_ss8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3znr_nu9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zns_nu7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zo1_sij.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zo2_15i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zo3_qni.sdf -194: # Testing MMFF94 Force Field... -194: # math: entering testBasics_vector3 -194: ok 1 -194: ok 2 -194: ok 3 -194: ok 4 -194: ok 5 -194: ok 6 -194: ok 7 -194: ok 8 -194: ok 9 -194: ok 10 -194: ok 11 -194: ok 12 -194: ok 13 -194: ok 14 -194: ok 15 -194: ok 16 -194: ok 17 -194: ok 18 -194: ok 19 -194: ok 20 -194: ok 21 -194: ok 22 -194: ok 23 -194: ok 24 -194: ok 25 -194: ok 26 -194: ok 27 -194: ok 28 -194: ok 29 -194: ok 30 -194: ok 31 -194: ok 32 -194: ok 33 -194: ok 34 -194: ok 35 -194: ok 36 -194: ok 37 -194: ok 38 -194: ok 39 -194: ok 40 -194: ok 41 -194: ok 42 -194: ok 43 -194: ok 44 -194: ok 45 -194: ok 46 -194: ok 47 -194: ok 48 -194: ok 49 -194: ok 50 -194: ok 51 -194: ok 52 -194: ok 53 -194: ok 54 -194: ok 55 -194: ok 56 -194: ok 57 -194: ok 58 -194: ok 59 -194: ok 60 -194: ok 61 -194: ok 62 -194: ok 63 -194: ok 64 -194: ok 65 -194: ok 66 -194: ok 67 -194: ok 68 -194: ok 69 -194: ok 70 -194: ok 71 -194: ok 72 -194: ok 73 -194: ok 74 -194: ok 75 -194: ok 76 -194: ok 77 -194: ok 78 -194: ok 79 -194: ok 80 -194: ok 81 -194: ok 82 -194: ok 83 -194: ok 84 -194: ok 85 -194: ok 86 -194: ok 87 -194: ok 88 -194: ok 89 -194: ok 90 -194: ok 91 -194: ok 92 -194: ok 93 -194: ok 94 -194: ok 95 -194: ok 96 -194: ok 97 -194: ok 98 -194: ok 99 -194: ok 100 -194: ok 101 -194: ok 102 -194: ok 103 -194: ok 104 -194: ok 105 -194: ok 106 -194: ok 107 -194: ok 108 -194: ok 109 -194: ok 110 -194: ok 111 -194: ok 112 -194: ok 113 -194: ok 114 -194: ok 115 -194: ok 116 -194: ok 117 -194: ok 118 -194: ok 119 -194: ok 120 -194: ok 121 -194: ok 122 -194: ok 123 -194: ok 124 -194: ok 125 -194: ok 126 -194: ok 127 -194: ok 128 -194: ok 129 -194: ok 130 -194: ok 131 -194: ok 132 -194: ok 133 -194: ok 134 -194: ok 135 -194: ok 136 -194: ok 137 -194: ok 138 -194: ok 139 -194: ok 140 -194: ok 141 -194: ok 142 -194: ok 143 -194: ok 144 -194: ok 145 -194: ok 146 -194: ok 147 -194: ok 148 -194: ok 149 -194: ok 150 -194: ok 151 -194: ok 152 -194: ok 153 -194: ok 154 -194: ok 155 -194: ok 156 -194: ok 157 -194: ok 158 -194: ok 159 -194: ok 160 -194: ok 161 -194: ok 162 -194: ok 163 -194: ok 164 -194: ok 165 -194: ok 166 -194: ok 167 -194: ok 168 -194: ok 169 -194: ok 170 -194: ok 171 -194: ok 172 -194: ok 173 -194: ok 174 -194: ok 175 -194: ok 176 -194: ok 177 -194: ok 178 -194: ok 179 -194: ok 180 -194: ok 181 -194: ok 182 -194: ok 183 -194: ok 184 -194: ok 185 -194: ok 186 -194: ok 187 -194: ok 188 -194: ok 189 -194: ok 190 -194: ok 191 -194: ok 192 -194: ok 193 -194: ok 194 -194: ok 195 -194: ok 196 -194: ok 197 -194: ok 198 -194: ok 199 -194: ok 200 -194: ok 201 -194: ok 202 -194: ok 203 -194: ok 204 -194: ok 205 -194: ok 206 -194: ok 207 -194: ok 208 -194: ok 209 -194: ok 210 -194: ok 211 -194: ok 212 -194: ok 213 -194: ok 214 -194: ok 215 -194: ok 216 -194: ok 217 -194: ok 218 -194: ok 219 -194: ok 220 -194: ok 221 -194: ok 222 -194: ok 223 -194: ok 224 -194: ok 225 -194: ok 226 -194: ok 227 -194: ok 228 -194: ok 229 -194: ok 230 -194: ok 231 -194: ok 232 -194: ok 233 -194: ok 234 -194: ok 235 -194: ok 236 -194: ok 237 -194: ok 238 -194: ok 239 -194: ok 240 -194: ok 241 -194: ok 242 -194: ok 243 -194: ok 244 -194: ok 245 -194: ok 246 -194: ok 247 -194: ok 248 -194: ok 249 -194: ok 250 -194: ok 251 -194: ok 252 -194: ok 253 -194: ok 254 -194: ok 255 -194: ok 256 -194: ok 257 -194: ok 258 -194: ok 259 -194: ok 260 -194: ok 261 -194: ok 262 -194: ok 263 -194: ok 264 -194: ok 265 -194: ok 266 -194: ok 267 -194: ok 268 -194: ok 269 -194: ok 270 -194: ok 271 -194: ok 272 -194: ok 273 -194: ok 274 -194: ok 275 -194: ok 276 -194: ok 277 -194: ok 278 -194: ok 279 -194: ok 280 -194: ok 281 -194: ok 282 -194: ok 283 -194: ok 284 -194: ok 285 -194: ok 286 -194: ok 287 -194: ok 288 -194: ok 289 -194: ok 290 -194: ok 291 -194: ok 292 -194: ok 293 -194: ok 294 -194: ok 295 -194: ok 296 -194: ok 297 -194: ok 298 -194: ok 299 -194: ok 300 -194: ok 301 -194: ok 302 -194: ok 303 -194: ok 304 -194: ok 305 -194: ok 306 -194: ok 307 -194: ok 308 -194: ok 309 -194: ok 310 -194: ok 311 -194: ok 312 -194: ok 313 -194: ok 314 -194: ok 315 -194: ok 316 -194: ok 317 -194: ok 318 -194: ok 319 -194: ok 320 -194: ok 321 -194: ok 322 -194: ok 323 -194: ok 324 -194: ok 325 -194: ok 326 -194: ok 327 -194: ok 328 -194: ok 329 -194: ok 330 -194: ok 331 -194: ok 332 -194: ok 333 -194: ok 334 -194: ok 335 -194: ok 336 -194: ok 337 -194: ok 338 -194: ok 339 -194: ok 340 -194: ok 341 -194: ok 342 -194: ok 343 -194: ok 344 -194: ok 345 -194: ok 346 -194: ok 347 -194: ok 348 -194: ok 349 -194: ok 350 -194: ok 351 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ok 1398 -194: ok 1399 -194: ok 1400 -194: ok 1401 -194: ok 1402 -194: ok 1403 -194: ok 1404 -194: ok 1405 -194: ok 1406 -194: ok 1407 -194: ok 1408 -194: ok 1409 -194: ok 1410 -194: ok 1411 -194: ok 1412 -194: ok 1413 -194: ok 1414 -194: ok 1415 -194: ok 1416 -194: ok 1417 -194: ok 1418 -194: ok 1419 -194: ok 1420 -194: ok 1421 -194: ok 1422 -194: ok 1423 -194: ok 1424 -194: ok 1425 -194: ok 1426 -194: ok 1427 -194: ok 1428 -194: ok 1429 -194: ok 1430 -194: ok 1431 -194: ok 1432 -194: ok 1433 -194: ok 1434 -194: ok 1435 -194: ok 1436 -194: ok 1437 -194: ok 1438 -194: ok 1439 -194: ok 1440 -194: ok 1441 -194: ok 1442 -194: ok 1443 -194: ok 1444 -194: ok 1445 -194: ok 1446 -194: ok 1447 -194: ok 1448 -194: ok 1449 -194: ok 1450 -194: ok 1451 -194: ok 1452 -194: ok 1453 -194: ok 1454 -194: ok 1455 -194: ok 1456 -194: ok 1457 -194: ok 1458 -194: ok 1459 -194: ok 1460 -194: ok 1461 -194: ok 1462 -194: ok 1463 -194: ok 1464 -194: ok 1465 -194: ok 1466 -194: ok 1467 -194: ok 1468 -194: ok 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ok 1612 -194: ok 1613 -194: ok 1614 -194: ok 1615 -194: ok 1616 -194: ok 1617 -194: ok 1618 -194: ok 1619 -194: ok 1620 -194: ok 1621 -194: ok 1622 -194: ok 1623 -194: ok 1624 -194: ok 1625 -194: ok 1626 -194: ok 1627 -194: ok 1628 -194: ok 1629 -194: ok 1630 -194: ok 1631 -194: ok 1632 -194: ok 1633 -194: ok 1634 -194: ok 1635 -194: ok 1636 -194: ok 1637 -194: ok 1638 -194: ok 1639 -194: ok 1640 -194: ok 1641 -194: ok 1642 -194: ok 1643 -194: ok 1644 -194: ok 1645 -194: ok 1646 -194: ok 1647 -194: ok 1648 -194: ok 1649 -194: ok 1650 -194: ok 1651 -194: ok 1652 -194: ok 1653 -194: ok 1654 -194: ok 1655 -194: ok 1656 -194: ok 1657 -194: ok 1658 -194: ok 1659 -194: ok 1660 -194: ok 1661 -194: ok 1662 -194: ok 1663 -194: ok 1664 -194: ok 1665 -194: ok 1666 -194: ok 1667 -194: ok 1668 -194: ok 1669 -194: ok 1670 -194: ok 1671 -194: ok 1672 -194: ok 1673 -194: ok 1674 -194: ok 1675 -194: ok 1676 -194: ok 1677 -194: ok 1678 -194: ok 1679 -194: ok 1680 -194: ok 1681 -194: ok 1682 -194: ok 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ok 1826 -194: ok 1827 -194: ok 1828 -194: ok 1829 -194: ok 1830 -194: ok 1831 -194: ok 1832 -194: ok 1833 -194: ok 1834 -194: ok 1835 -194: ok 1836 -194: ok 1837 -194: ok 1838 -194: ok 1839 -194: ok 1840 -194: ok 1841 -194: ok 1842 -194: ok 1843 -194: ok 1844 -194: ok 1845 -194: ok 1846 -194: ok 1847 -194: ok 1848 -194: ok 1849 -194: ok 1850 -194: ok 1851 -194: ok 1852 -194: ok 1853 -194: ok 1854 -194: ok 1855 -194: ok 1856 -194: ok 1857 -194: ok 1858 -194: ok 1859 -194: ok 1860 -194: ok 1861 -194: ok 1862 -194: ok 1863 -194: ok 1864 -194: ok 1865 -194: ok 1866 -194: ok 1867 -194: ok 1868 -194: ok 1869 -194: ok 1870 -194: ok 1871 -194: ok 1872 -194: ok 1873 -194: ok 1874 -194: ok 1875 -194: ok 1876 -194: ok 1877 -194: ok 1878 -194: ok 1879 -194: ok 1880 -194: ok 1881 -194: ok 1882 -194: ok 1883 -194: ok 1884 -194: ok 1885 -194: ok 1886 -194: ok 1887 -194: ok 1888 -194: ok 1889 -194: ok 1890 -194: ok 1891 -194: ok 1892 -194: ok 1893 -194: ok 1894 -194: ok 1895 -194: ok 1896 -194: ok 1897 -194: ok 1898 -194: ok 1899 -194: ok 1900 -194: ok 1901 -194: ok 1902 -194: ok 1903 -194: ok 1904 -194: ok 1905 -194: ok 1906 -194: ok 1907 -194: ok 1908 -194: ok 1909 -194: ok 1910 -194: ok 1911 -194: ok 1912 -194: ok 1913 -194: ok 1914 -194: ok 1915 -194: ok 1916 -194: ok 1917 -194: ok 1918 -194: ok 1919 -194: ok 1920 -194: ok 1921 -194: ok 1922 -194: ok 1923 -194: ok 1924 -194: ok 1925 -194: ok 1926 -194: ok 1927 -194: ok 1928 -194: ok 1929 -194: ok 1930 -194: ok 1931 -194: ok 1932 -194: ok 1933 -194: ok 1934 -194: ok 1935 -194: ok 1936 -194: ok 1937 -194: ok 1938 -194: ok 1939 -194: ok 1940 -194: ok 1941 -194: ok 1942 -194: ok 1943 -194: ok 1944 -194: ok 1945 -194: ok 1946 -194: ok 1947 -194: ok 1948 -194: ok 1949 -194: ok 1950 -194: ok 1951 -194: ok 1952 -194: ok 1953 -194: ok 1954 -194: ok 1955 -194: ok 1956 -194: ok 1957 -194: ok 1958 -194: ok 1959 -194: ok 1960 -194: ok 1961 -194: ok 1962 -194: ok 1963 -194: ok 1964 -194: ok 1965 -194: ok 1966 -194: ok 1967 -194: ok 1968 -194: ok 1969 -194: ok 1970 -194: ok 1971 -194: ok 1972 -194: ok 1973 -194: ok 1974 -194: ok 1975 -194: ok 1976 -194: ok 1977 -194: ok 1978 -194: ok 1979 -194: ok 1980 -194: ok 1981 -194: ok 1982 -194: ok 1983 -194: ok 1984 -194: ok 1985 -194: ok 1986 -194: ok 1987 -194: ok 1988 -194: ok 1989 -194: ok 1990 -194: ok 1991 -194: ok 1992 -194: ok 1993 -194: ok 1994 -194: ok 1995 -194: ok 1996 -194: ok 1997 -194: ok 1998 -194: ok 1999 -194: ok 2000 -194: ok 2001 -194: ok 2002 -194: ok 2003 -194: ok 2004 -194: ok 2005 -194: ok 2006 -194: ok 2007 -194: ok 2008 -194: ok 2009 -194: ok 2010 -194: ok 2011 -194: ok 2012 -194: ok 2013 -194: ok 2014 -194: ok 2015 -194: ok 2016 -194: ok 2017 -194: ok 2018 -194: ok 2019 -194: ok 2020 -194: ok 2021 -194: ok 2022 -194: ok 2023 -194: ok 2024 -194: ok 2025 -194: ok 2026 -194: ok 2027 -194: ok 2028 -194: ok 2029 -194: ok 2030 -194: ok 2031 -194: ok 2032 -194: ok 2033 -194: ok 2034 -194: ok 2035 -194: ok 2036 -194: ok 2037 -194: ok 2038 -194: ok 2039 -194: ok 2040 -194: ok 2041 -194: ok 2042 -194: ok 2043 -194: ok 2044 -194: ok 2045 -194: ok 2046 -194: ok 2047 -194: ok 2048 -194: ok 2049 -194: ok 2050 -194: ok 2051 -194: ok 2052 -194: ok 2053 -194: ok 2054 -194: ok 2055 -194: ok 2056 -194: ok 2057 -194: ok 2058 -194: ok 2059 -194: ok 2060 -194: ok 2061 -194: ok 2062 -194: ok 2063 -194: ok 2064 -194: ok 2065 -194: ok 2066 -194: ok 2067 -194: ok 2068 -194: ok 2069 -194: ok 2070 -194: ok 2071 -194: ok 2072 -194: ok 2073 -194: ok 2074 -194: ok 2075 -194: ok 2076 -194: ok 2077 -194: ok 2078 -194: ok 2079 -194: ok 2080 -194: ok 2081 -194: ok 2082 -194: ok 2083 -194: ok 2084 -194: ok 2085 -194: ok 2086 -194: ok 2087 -194: ok 2088 -194: ok 2089 -194: ok 2090 -194: ok 2091 -194: ok 2092 -194: ok 2093 -194: ok 2094 -194: ok 2095 -194: ok 2096 -194: ok 2097 -194: ok 2098 -194: ok 2099 -194: ok 2100 -194: ok 2101 -194: ok 2102 -194: ok 2103 -194: ok 2104 -194: ok 2105 -194: ok 2106 -194: ok 2107 -194: ok 2108 -194: ok 2109 -194: ok 2110 -194: ok 2111 -194: ok 2112 -194: ok 2113 -194: ok 2114 -194: ok 2115 -194: ok 2116 -194: ok 2117 -194: ok 2118 -194: ok 2119 -194: ok 2120 -194: ok 2121 -194: ok 2122 -194: ok 2123 -194: ok 2124 -194: ok 2125 -194: ok 2126 -194: ok 2127 -194: ok 2128 -194: ok 2129 -194: ok 2130 -194: ok 2131 -194: ok 2132 -194: ok 2133 -194: ok 2134 -194: ok 2135 -194: ok 2136 -194: ok 2137 -194: ok 2138 -194: ok 2139 -194: ok 2140 -194: ok 2141 -194: ok 2142 -194: ok 2143 -194: ok 2144 -194: ok 2145 -194: ok 2146 -194: ok 2147 -194: ok 2148 -194: ok 2149 -194: ok 2150 -194: ok 2151 -194: ok 2152 -194: ok 2153 -194: ok 2154 -194: ok 2155 -194: ok 2156 -194: ok 2157 -194: ok 2158 -194: ok 2159 -194: ok 2160 -194: ok 2161 -194: ok 2162 -194: ok 2163 -194: ok 2164 -194: ok 2165 -194: ok 2166 -194: ok 2167 -194: ok 2168 -194: ok 2169 -194: ok 2170 -194: ok 2171 -194: ok 2172 -194: ok 2173 -194: ok 2174 -194: ok 2175 -194: ok 2176 -194: ok 2177 -194: ok 2178 -194: ok 2179 -194: ok 2180 -194: ok 2181 -194: ok 2182 -194: ok 2183 -194: ok 2184 -194: ok 2185 -194: ok 2186 -194: ok 2187 -194: ok 2188 -194: ok 2189 -194: ok 2190 -194: ok 2191 -194: ok 2192 -194: ok 2193 -194: ok 2194 -194: ok 2195 -194: ok 2196 -194: ok 2197 -194: ok 2198 -194: ok 2199 -194: ok 2200 -194: ok 2201 -194: ok 2202 -194: ok 2203 -194: ok 2204 -194: ok 2205 -194: ok 2206 -194: ok 2207 -194: ok 2208 -194: ok 2209 -194: ok 2210 -194: ok 2211 -194: ok 2212 -194: ok 2213 -194: ok 2214 -194: ok 2215 -194: ok 2216 -194: ok 2217 -194: ok 2218 -194: ok 2219 -194: ok 2220 -194: ok 2221 -194: ok 2222 -194: ok 2223 -194: ok 2224 -194: ok 2225 -194: ok 2226 -194: ok 2227 -194: ok 2228 -194: ok 2229 -194: ok 2230 -194: ok 2231 -194: ok 2232 -194: ok 2233 -194: ok 2234 -194: ok 2235 -194: ok 2236 -194: ok 2237 -194: ok 2238 -194: ok 2239 -194: ok 2240 -194: ok 2241 -194: ok 2242 -194: ok 2243 -194: ok 2244 -194: ok 2245 -194: ok 2246 -194: ok 2247 -194: ok 2248 -194: ok 2249 -194: ok 2250 -194: ok 2251 -194: ok 2252 -194: ok 2253 -194: ok 2254 -194: ok 2255 -194: ok 2256 -194: ok 2257 -194: ok 2258 -194: ok 2259 -194: ok 2260 -194: ok 2261 -194: ok 2262 -194: ok 2263 -194: ok 2264 -194: ok 2265 -194: ok 2266 -194: ok 2267 -194: ok 2268 -194: ok 2269 -194: ok 2270 -194: ok 2271 -194: ok 2272 -194: ok 2273 -194: ok 2274 -194: ok 2275 -194: ok 2276 -194: ok 2277 -194: ok 2278 -194: ok 2279 -194: ok 2280 -194: ok 2281 -194: ok 2282 -194: ok 2283 -194: ok 2284 -194: ok 2285 -194: ok 2286 -194: ok 2287 -194: ok 2288 -194: ok 2289 -194: ok 2290 -194: ok 2291 -194: ok 2292 -194: ok 2293 -194: ok 2294 -194: ok 2295 -194: ok 2296 -194: ok 2297 -194: ok 2298 -194: ok 2299 -194: ok 2300 -194: ok 2301 -194: ok 2302 -194: ok 2303 -194: ok 2304 -194: ok 2305 -194: ok 2306 -194: ok 2307 -194: ok 2308 -194: ok 2309 -194: ok 2310 -194: ok 2311 -194: ok 2312 -194: ok 2313 -194: ok 2314 -194: ok 2315 -194: ok 2316 -194: ok 2317 -194: ok 2318 -194: ok 2319 -194: ok 2320 -194: ok 2321 -194: ok 2322 -194: ok 2323 -194: ok 2324 -194: ok 2325 -194: ok 2326 -194: ok 2327 -194: ok 2328 -194: ok 2329 -194: ok 2330 -194: ok 2331 -194: ok 2332 -194: ok 2333 -194: ok 2334 -194: ok 2335 -194: ok 2336 -194: ok 2337 -194: ok 2338 -194: ok 2339 -194: ok 2340 -194: ok 2341 -194: ok 2342 -194: ok 2343 -194: ok 2344 -194: ok 2345 -194: ok 2346 -194: ok 2347 -194: ok 2348 -194: ok 2349 -194: ok 2350 -194: ok 2351 -194: ok 2352 -194: ok 2353 -194: ok 2354 -194: ok 2355 -194: ok 2356 -194: ok 2357 -194: ok 2358 -194: ok 2359 -194: ok 2360 -194: ok 2361 -194: ok 2362 -194: ok 2363 -194: ok 2364 -194: ok 2365 -194: ok 2366 -194: ok 2367 -194: ok 2368 -194: ok 2369 -194: ok 2370 -194: ok 2371 -194: ok 2372 -194: ok 2373 -194: ok 2374 -194: ok 2375 -194: ok 2376 -194: ok 2377 -194: ok 2378 -194: ok 2379 -194: ok 2380 -194: ok 2381 -194: ok 2382 -194: ok 2383 -194: ok 2384 -194: ok 2385 -194: ok 2386 -194: ok 2387 -194: ok 2388 -194: ok 2389 -194: ok 2390 -194: ok 2391 -194: ok 2392 -194: ok 2393 -194: ok 2394 -194: ok 2395 -194: ok 2396 -194: ok 2397 -194: ok 2398 -194: ok 2399 -194: ok 2400 -194: ok 2401 -194: ok 2402 -194: ok 2403 -194: ok 2404 -194: ok 2405 -194: ok 2406 -194: ok 2407 -194: ok 2408 -194: ok 2409 -194: ok 2410 -194: ok 2411 -194: ok 2412 -194: ok 2413 -194: ok 2414 -194: ok 2415 -194: ok 2416 -194: ok 2417 -194: ok 2418 -194: ok 2419 -194: ok 2420 -194: ok 2421 -194: ok 2422 -194: ok 2423 -194: ok 2424 -194: ok 2425 -194: ok 2426 -194: ok 2427 -194: ok 2428 -194: ok 2429 -194: ok 2430 -194: ok 2431 -194: ok 2432 -194: ok 2433 -194: ok 2434 -194: ok 2435 -194: ok 2436 -194: ok 2437 -194: ok 2438 -194: ok 2439 -194: ok 2440 -194: ok 2441 -194: ok 2442 -194: ok 2443 -194: ok 2444 -194: ok 2445 -194: ok 2446 -194: ok 2447 -194: ok 2448 -194: ok 2449 -194: ok 2450 -194: ok 2451 -194: ok 2452 -194: ok 2453 -194: ok 2454 -194: ok 2455 -194: ok 2456 -194: ok 2457 -194: ok 2458 -194: ok 2459 -194: ok 2460 -194: ok 2461 -194: ok 2462 -194: ok 2463 -194: ok 2464 -194: ok 2465 -194: ok 2466 -194: ok 2467 -194: ok 2468 -194: ok 2469 -194: ok 2470 -194: ok 2471 -194: ok 2472 -194: ok 2473 -194: ok 2474 -194: ok 2475 -194: ok 2476 -194: ok 2477 -194: ok 2478 -194: ok 2479 -194: ok 2480 -194: ok 2481 -194: ok 2482 -194: ok 2483 -194: ok 2484 -194: ok 2485 -194: ok 2486 -194: ok 2487 -194: ok 2488 -194: ok 2489 -194: ok 2490 -194: ok 2491 -194: ok 2492 -194: ok 2493 -194: ok 2494 -194: ok 2495 -194: ok 2496 -194: ok 2497 -194: ok 2498 -194: ok 2499 -194: ok 2500 -194: ok 2501 -194: ok 2502 -194: ok 2503 -194: ok 2504 -194: ok 2505 -194: ok 2506 -194: ok 2507 -194: ok 2508 -194: ok 2509 -194: ok 2510 -194: ok 2511 -194: ok 2512 -194: ok 2513 -194: ok 2514 -194: ok 2515 -194: ok 2516 -194: ok 2517 -194: ok 2518 -194: ok 2519 -194: ok 2520 -194: ok 2521 -194: ok 2522 -194: ok 2523 -194: ok 2524 -194: ok 2525 -194: ok 2526 -194: ok 2527 -194: ok 2528 -194: ok 2529 -194: ok 2530 -194: ok 2531 -194: ok 2532 -194: ok 2533 -194: ok 2534 -194: ok 2535 -194: ok 2536 -194: ok 2537 -194: ok 2538 -194: ok 2539 -194: ok 2540 -194: ok 2541 -194: ok 2542 -194: ok 2543 -194: ok 2544 -194: ok 2545 -194: ok 2546 -194: ok 2547 -194: ok 2548 -194: ok 2549 -194: ok 2550 -194: ok 2551 -194: ok 2552 -194: ok 2553 -194: ok 2554 -194: ok 2555 -194: ok 2556 -194: ok 2557 -194: ok 2558 -194: ok 2559 -194: ok 2560 -194: ok 2561 -194: ok 2562 -194: ok 2563 -194: ok 2564 -194: ok 2565 -194: ok 2566 -194: ok 2567 -194: ok 2568 -194: ok 2569 -194: ok 2570 -194: ok 2571 -194: ok 2572 -194: ok 2573 -194: ok 2574 -194: ok 2575 -194: ok 2576 -194: ok 2577 -194: ok 2578 -194: ok 2579 -194: ok 2580 -194: ok 2581 -194: ok 2582 -194: ok 2583 -194: ok 2584 -194: ok 2585 -194: ok 2586 -194: ok 2587 -194: ok 2588 -194: ok 2589 -194: ok 2590 -194: ok 2591 -194: ok 2592 -194: ok 2593 -194: ok 2594 -194: ok 2595 -194: ok 2596 -194: ok 2597 -194: ok 2598 -194: ok 2599 -194: ok 2600 -194: ok 2601 -194: ok 2602 -194: ok 2603 -194: ok 2604 -194: ok 2605 -194: ok 2606 -194: ok 2607 -194: ok 2608 -194: ok 2609 -194: ok 2610 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ok 2682 -194: ok 2683 -194: ok 2684 -194: ok 2685 -194: ok 2686 -194: ok 2687 -194: ok 2688 -194: ok 2689 -194: ok 2690 -194: ok 2691 -194: ok 2692 -194: ok 2693 -194: ok 2694 -194: ok 2695 -194: ok 2696 -194: ok 2697 -194: ok 2698 -194: ok 2699 -194: ok 2700 -194: ok 2701 -194: ok 2702 -194: ok 2703 -194: ok 2704 -194: ok 2705 -194: ok 2706 -194: ok 2707 -194: ok 2708 -194: ok 2709 -194: ok 2710 -194: ok 2711 -194: ok 2712 -194: ok 2713 -194: ok 2714 -194: ok 2715 -194: ok 2716 -194: ok 2717 -194: ok 2718 -194: ok 2719 -194: ok 2720 -194: ok 2721 -194: ok 2722 -194: ok 2723 -194: ok 2724 -194: ok 2725 -194: ok 2726 -194: ok 2727 -194: ok 2728 -194: ok 2729 -194: ok 2730 -194: ok 2731 -194: ok 2732 -194: ok 2733 -194: ok 2734 -194: ok 2735 -194: ok 2736 -194: ok 2737 -194: ok 2738 -194: ok 2739 -194: ok 2740 -194: ok 2741 -194: ok 2742 -194: ok 2743 -194: ok 2744 -194: ok 2745 -194: ok 2746 -194: ok 2747 -194: ok 2748 -194: ok 2749 -194: ok 2750 -194: ok 2751 -194: ok 2752 -194: ok 2753 -194: ok 2754 -194: ok 2755 -194: ok 2756 -194: ok 2757 -194: ok 2758 -194: ok 2759 -194: ok 2760 -194: ok 2761 -194: ok 2762 -194: ok 2763 -194: ok 2764 -194: ok 2765 -194: ok 2766 -194: ok 2767 -194: ok 2768 -194: ok 2769 -194: ok 2770 -194: ok 2771 -194: ok 2772 -194: ok 2773 -194: ok 2774 -194: ok 2775 -194: ok 2776 -194: ok 2777 -194: ok 2778 -194: ok 2779 -194: ok 2780 -194: ok 2781 -194: ok 2782 -194: ok 2783 -194: ok 2784 -194: ok 2785 -194: ok 2786 -194: ok 2787 -194: ok 2788 -194: ok 2789 -194: ok 2790 -194: ok 2791 -194: ok 2792 -194: ok 2793 -194: ok 2794 -194: ok 2795 -194: ok 2796 -194: ok 2797 -194: ok 2798 -194: ok 2799 -194: ok 2800 -194: ok 2801 -194: ok 2802 -194: ok 2803 -194: ok 2804 -194: ok 2805 -194: ok 2806 -194: ok 2807 -194: ok 2808 -194: ok 2809 -194: ok 2810 -194: ok 2811 -194: ok 2812 -194: ok 2813 -194: ok 2814 -194: ok 2815 -194: ok 2816 -194: ok 2817 -194: ok 2818 -194: ok 2819 -194: ok 2820 -194: ok 2821 -194: ok 2822 -194: ok 2823 -194: ok 2824 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ok 2896 -194: ok 2897 -194: ok 2898 -194: ok 2899 -194: ok 2900 -194: ok 2901 -194: ok 2902 -194: ok 2903 -194: ok 2904 -194: ok 2905 -194: ok 2906 -194: ok 2907 -194: ok 2908 -194: ok 2909 -194: ok 2910 -194: ok 2911 -194: ok 2912 -194: ok 2913 -194: ok 2914 -194: ok 2915 -194: ok 2916 -194: ok 2917 -194: ok 2918 -194: ok 2919 -194: ok 2920 -194: ok 2921 -194: ok 2922 -194: ok 2923 -194: ok 2924 -194: ok 2925 -194: ok 2926 -194: ok 2927 -194: ok 2928 -194: ok 2929 -194: ok 2930 -194: ok 2931 -194: ok 2932 -194: ok 2933 -194: ok 2934 -194: ok 2935 -194: ok 2936 -194: ok 2937 -194: ok 2938 -194: ok 2939 -194: ok 2940 -194: ok 2941 -194: ok 2942 -194: ok 2943 -194: ok 2944 -194: ok 2945 -194: ok 2946 -194: ok 2947 -194: ok 2948 -194: ok 2949 -194: ok 2950 -194: ok 2951 -194: ok 2952 -194: ok 2953 -194: ok 2954 -194: ok 2955 -194: ok 2956 -194: ok 2957 -194: ok 2958 -194: ok 2959 -194: ok 2960 -194: ok 2961 -194: ok 2962 -194: ok 2963 -194: ok 2964 -194: ok 2965 -194: ok 2966 -194: ok 2967 -194: ok 2968 -194: ok 2969 -194: ok 2970 -194: ok 2971 -194: ok 2972 -194: ok 2973 -194: ok 2974 -194: ok 2975 -194: ok 2976 -194: ok 2977 -194: ok 2978 -194: ok 2979 -194: ok 2980 -194: ok 2981 -194: ok 2982 -194: ok 2983 -194: ok 2984 -194: ok 2985 -194: ok 2986 -194: ok 2987 -194: ok 2988 -194: ok 2989 -194: ok 2990 -194: ok 2991 -194: ok 2992 -194: ok 2993 -194: ok 2994 -194: ok 2995 -194: ok 2996 -194: ok 2997 -194: ok 2998 -194: ok 2999 -194: ok 3000 -194: ok 3001 -194: ok 3002 -194: ok 3003 -194: ok 3004 -194: ok 3005 -194: ok 3006 -194: ok 3007 -194: ok 3008 -194: ok 3009 -194: ok 3010 -194: ok 3011 -194: ok 3012 -194: ok 3013 -194: ok 3014 -194: ok 3015 -194: ok 3016 -194: ok 3017 -194: ok 3018 -194: ok 3019 -194: ok 3020 -194: ok 3021 -194: ok 3022 -194: ok 3023 -194: ok 3024 -194: ok 3025 -194: ok 3026 -194: ok 3027 -194: ok 3028 -194: ok 3029 -194: ok 3030 -194: ok 3031 -194: ok 3032 -194: ok 3033 -194: ok 3034 -194: ok 3035 -194: ok 3036 -194: ok 3037 -194: ok 3038 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ok 3110 -194: ok 3111 -194: ok 3112 -194: ok 3113 -194: ok 3114 -194: ok 3115 -194: ok 3116 -194: ok 3117 -194: ok 3118 -194: ok 3119 -194: ok 3120 -194: ok 3121 -194: ok 3122 -194: ok 3123 -194: ok 3124 -194: ok 3125 -194: ok 3126 -194: ok 3127 -194: ok 3128 -194: ok 3129 -194: ok 3130 -194: ok 3131 -194: ok 3132 -194: ok 3133 -194: ok 3134 -194: ok 3135 -194: ok 3136 -194: ok 3137 -194: ok 3138 -194: ok 3139 -194: ok 3140 -194: ok 3141 -194: ok 3142 -194: ok 3143 -194: ok 3144 -194: ok 3145 -194: ok 3146 -194: ok 3147 -194: ok 3148 -194: ok 3149 -194: ok 3150 -194: ok 3151 -194: ok 3152 -194: ok 3153 -194: ok 3154 -194: ok 3155 -194: ok 3156 -194: ok 3157 -194: ok 3158 -194: ok 3159 -194: ok 3160 -194: ok 3161 -194: ok 3162 -194: ok 3163 -194: ok 3164 -194: ok 3165 -194: ok 3166 -194: ok 3167 -194: ok 3168 -194: ok 3169 -194: ok 3170 -194: ok 3171 -194: ok 3172 -194: ok 3173 -194: ok 3174 -194: ok 3175 -194: ok 3176 -194: ok 3177 -194: ok 3178 -194: ok 3179 -194: ok 3180 -194: ok 3181 -194: ok 3182 -194: ok 3183 -194: ok 3184 -194: ok 3185 -194: ok 3186 -194: ok 3187 -194: ok 3188 -194: ok 3189 -194: ok 3190 -194: ok 3191 -194: ok 3192 -194: ok 3193 -194: ok 3194 -194: ok 3195 -194: ok 3196 -194: ok 3197 -194: ok 3198 -194: ok 3199 -194: ok 3200 -194: ok 3201 -194: ok 3202 -194: ok 3203 -194: ok 3204 -194: ok 3205 -194: ok 3206 -194: ok 3207 -194: ok 3208 -194: ok 3209 -194: ok 3210 -194: ok 3211 -194: ok 3212 -194: ok 3213 -194: ok 3214 -194: ok 3215 -194: ok 3216 -194: ok 3217 -194: ok 3218 -194: ok 3219 -194: ok 3220 -194: ok 3221 -194: ok 3222 -194: ok 3223 -194: ok 3224 -194: ok 3225 -194: ok 3226 -194: ok 3227 -194: ok 3228 -194: ok 3229 -194: ok 3230 -194: ok 3231 -194: ok 3232 -194: ok 3233 -194: ok 3234 -194: ok 3235 -194: ok 3236 -194: ok 3237 -194: ok 3238 -194: ok 3239 -194: ok 3240 -194: ok 3241 -194: ok 3242 -194: ok 3243 -194: ok 3244 -194: ok 3245 -194: ok 3246 -194: ok 3247 -194: ok 3248 -194: ok 3249 -194: ok 3250 -194: ok 3251 -194: ok 3252 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ok 3324 -194: ok 3325 -194: ok 3326 -194: ok 3327 -194: ok 3328 -194: ok 3329 -194: ok 3330 -194: ok 3331 -194: ok 3332 -194: ok 3333 -194: ok 3334 -194: ok 3335 -194: ok 3336 -194: ok 3337 -194: ok 3338 -194: ok 3339 -194: ok 3340 -194: ok 3341 -194: ok 3342 -194: ok 3343 -194: ok 3344 -194: ok 3345 -194: ok 3346 -194: ok 3347 -194: ok 3348 -194: ok 3349 -194: ok 3350 -194: ok 3351 -194: ok 3352 -194: ok 3353 -194: ok 3354 -194: ok 3355 -194: ok 3356 -194: ok 3357 -194: ok 3358 -194: ok 3359 -194: ok 3360 -194: ok 3361 -194: ok 3362 -194: ok 3363 -194: ok 3364 -194: ok 3365 -194: ok 3366 -194: ok 3367 -194: ok 3368 -194: ok 3369 -194: ok 3370 -194: ok 3371 -194: ok 3372 -194: ok 3373 -194: ok 3374 -194: ok 3375 -194: ok 3376 -194: ok 3377 -194: ok 3378 -194: ok 3379 -194: ok 3380 -194: ok 3381 -194: ok 3382 -194: ok 3383 -194: ok 3384 -194: ok 3385 -194: ok 3386 -194: ok 3387 -194: ok 3388 -194: ok 3389 -194: ok 3390 -194: ok 3391 -194: ok 3392 -194: ok 3393 -194: ok 3394 -194: ok 3395 -194: ok 3396 -194: ok 3397 -194: ok 3398 -194: ok 3399 -194: ok 3400 -194: ok 3401 -194: ok 3402 -194: ok 3403 -194: ok 3404 -194: ok 3405 -194: ok 3406 -194: ok 3407 -194: ok 3408 -194: ok 3409 -194: ok 3410 -194: ok 3411 -194: ok 3412 -194: ok 3413 -194: ok 3414 -194: ok 3415 -194: ok 3416 -194: ok 3417 -194: ok 3418 -194: ok 3419 -194: ok 3420 -194: ok 3421 -194: ok 3422 -194: ok 3423 -194: ok 3424 -194: ok 3425 -194: ok 3426 -194: ok 3427 -194: ok 3428 -194: ok 3429 -194: ok 3430 -194: ok 3431 -194: ok 3432 -194: ok 3433 -194: ok 3434 -194: ok 3435 -194: ok 3436 -194: ok 3437 -194: ok 3438 -194: ok 3439 -194: ok 3440 -194: ok 3441 -194: ok 3442 -194: ok 3443 -194: ok 3444 -194: ok 3445 -194: ok 3446 -194: ok 3447 -194: ok 3448 -194: ok 3449 -194: ok 3450 -194: ok 3451 -194: ok 3452 -194: ok 3453 -194: ok 3454 -194: ok 3455 -194: ok 3456 -194: ok 3457 -194: ok 3458 -194: ok 3459 -194: ok 3460 -194: ok 3461 -194: ok 3462 -194: ok 3463 -194: ok 3464 -194: ok 3465 -194: ok 3466 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ok 3538 -194: ok 3539 -194: ok 3540 -194: ok 3541 -194: ok 3542 -194: ok 3543 -194: ok 3544 -194: ok 3545 -194: ok 3546 -194: ok 3547 -194: ok 3548 -194: ok 3549 -194: ok 3550 -194: ok 3551 -194: ok 3552 -194: ok 3553 -194: ok 3554 -194: ok 3555 -194: ok 3556 -194: ok 3557 -194: ok 3558 -194: ok 3559 -194: ok 3560 -194: ok 3561 -194: ok 3562 -194: ok 3563 -194: ok 3564 -194: ok 3565 -194: ok 3566 -194: ok 3567 -194: ok 3568 -194: ok 3569 -194: ok 3570 -194: ok 3571 -194: ok 3572 -194: ok 3573 -194: ok 3574 -194: ok 3575 -194: ok 3576 -194: ok 3577 -194: ok 3578 -194: ok 3579 -194: ok 3580 -194: ok 3581 -194: ok 3582 -194: ok 3583 -194: ok 3584 -194: ok 3585 -194: ok 3586 -194: ok 3587 -194: ok 3588 -194: ok 3589 -194: ok 3590 -194: ok 3591 -194: ok 3592 -194: ok 3593 -194: ok 3594 -194: ok 3595 -194: ok 3596 -194: ok 3597 -194: ok 3598 -194: ok 3599 -194: ok 3600 -194: ok 3601 -194: ok 3602 -194: ok 3603 -194: ok 3604 -194: ok 3605 -194: ok 3606 -194: ok 3607 -194: ok 3608 -194: ok 3609 -194: ok 3610 -194: ok 3611 -194: ok 3612 -194: ok 3613 -194: ok 3614 -194: ok 3615 -194: ok 3616 -194: ok 3617 -194: ok 3618 -194: ok 3619 -194: ok 3620 -194: ok 3621 -194: ok 3622 -194: ok 3623 -194: ok 3624 -194: ok 3625 -194: ok 3626 -194: ok 3627 -194: ok 3628 -194: ok 3629 -194: ok 3630 -194: ok 3631 -194: ok 3632 -194: ok 3633 -194: ok 3634 -194: ok 3635 -194: ok 3636 -194: ok 3637 -194: ok 3638 -194: ok 3639 -194: ok 3640 -194: ok 3641 -194: ok 3642 -194: ok 3643 -194: ok 3644 -194: ok 3645 -194: ok 3646 -194: ok 3647 -194: ok 3648 -194: ok 3649 -194: ok 3650 -194: ok 3651 -194: ok 3652 -194: ok 3653 -194: ok 3654 -194: ok 3655 -194: ok 3656 -194: ok 3657 -194: ok 3658 -194: ok 3659 -194: ok 3660 -194: ok 3661 -194: ok 3662 -194: ok 3663 -194: ok 3664 -194: ok 3665 -194: ok 3666 -194: ok 3667 -194: ok 3668 -194: ok 3669 -194: ok 3670 -194: ok 3671 -194: ok 3672 -194: ok 3673 -194: ok 3674 -194: ok 3675 -194: ok 3676 -194: ok 3677 -194: ok 3678 -194: ok 3679 -194: ok 3680 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ok 3752 -194: ok 3753 -194: ok 3754 -194: ok 3755 -194: ok 3756 -194: ok 3757 -194: ok 3758 -194: ok 3759 -194: ok 3760 -194: ok 3761 -194: ok 3762 -194: ok 3763 -194: ok 3764 -194: ok 3765 -194: ok 3766 -194: ok 3767 -194: ok 3768 -194: ok 3769 -194: ok 3770 -194: ok 3771 -194: ok 3772 -194: ok 3773 -194: ok 3774 -194: ok 3775 -194: ok 3776 -194: ok 3777 -194: ok 3778 -194: ok 3779 -194: ok 3780 -194: ok 3781 -194: ok 3782 -194: ok 3783 -194: ok 3784 -194: ok 3785 -194: ok 3786 -194: ok 3787 -194: ok 3788 -194: ok 3789 -194: ok 3790 -194: ok 3791 -194: ok 3792 -194: ok 3793 -194: ok 3794 -194: ok 3795 -194: ok 3796 -194: ok 3797 -194: ok 3798 -194: ok 3799 -194: ok 3800 -194: ok 3801 -194: ok 3802 -194: ok 3803 -194: ok 3804 -194: ok 3805 -194: ok 3806 -194: ok 3807 -194: ok 3808 -194: ok 3809 -194: ok 3810 -194: ok 3811 -194: ok 3812 -194: ok 3813 -194: ok 3814 -194: ok 3815 -194: ok 3816 -194: ok 3817 -194: ok 3818 -194: ok 3819 -194: ok 3820 -194: ok 3821 -194: ok 3822 -194: ok 3823 -194: ok 3824 -194: ok 3825 -194: ok 3826 -194: ok 3827 -194: ok 3828 -194: ok 3829 -194: ok 3830 -194: ok 3831 -194: ok 3832 -194: ok 3833 -194: ok 3834 -194: ok 3835 -194: ok 3836 -194: ok 3837 -194: ok 3838 -194: ok 3839 -194: ok 3840 -194: ok 3841 -194: ok 3842 -194: ok 3843 -194: ok 3844 -194: ok 3845 -194: ok 3846 -194: ok 3847 -194: ok 3848 -194: ok 3849 -194: ok 3850 -194: ok 3851 -194: ok 3852 -194: ok 3853 -194: ok 3854 -194: ok 3855 -194: ok 3856 -194: ok 3857 -194: ok 3858 -194: ok 3859 -194: ok 3860 -194: ok 3861 -194: ok 3862 -194: ok 3863 -194: ok 3864 -194: ok 3865 -194: ok 3866 -194: ok 3867 -194: ok 3868 -194: ok 3869 -194: ok 3870 -194: ok 3871 -194: ok 3872 -194: ok 3873 -194: ok 3874 -194: ok 3875 -194: ok 3876 -194: ok 3877 -194: ok 3878 -194: ok 3879 -194: ok 3880 -194: ok 3881 -194: ok 3882 -194: ok 3883 -194: ok 3884 -194: ok 3885 -194: ok 3886 -194: ok 3887 -194: ok 3888 -194: ok 3889 -194: ok 3890 -194: ok 3891 -194: ok 3892 -194: ok 3893 -194: ok 3894 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ok 3966 -194: ok 3967 -194: ok 3968 -194: ok 3969 -194: ok 3970 -194: ok 3971 -194: ok 3972 -194: ok 3973 -194: ok 3974 -194: ok 3975 -194: ok 3976 -194: ok 3977 -194: ok 3978 -194: ok 3979 -194: ok 3980 -194: ok 3981 -194: ok 3982 -194: ok 3983 -194: ok 3984 -194: ok 3985 -194: ok 3986 -194: ok 3987 -194: ok 3988 -194: ok 3989 -194: ok 3990 -194: ok 3991 -194: ok 3992 -194: ok 3993 -194: ok 3994 -194: ok 3995 -194: ok 3996 -194: ok 3997 -194: ok 3998 -194: ok 3999 -194: ok 4000 -194: ok 4001 -194: ok 4002 -194: ok 4003 -194: ok 4004 -194: ok 4005 -194: ok 4006 -194: ok 4007 -194: ok 4008 -194: ok 4009 -194: ok 4010 -194: ok 4011 -194: ok 4012 -194: ok 4013 -194: ok 4014 -194: ok 4015 -194: ok 4016 -194: ok 4017 -194: ok 4018 -194: ok 4019 -194: ok 4020 -194: ok 4021 -194: ok 4022 -194: ok 4023 -194: ok 4024 -194: ok 4025 -194: ok 4026 -194: ok 4027 -194: ok 4028 -194: ok 4029 -194: ok 4030 -194: ok 4031 -194: ok 4032 -194: ok 4033 -194: ok 4034 -194: ok 4035 -194: ok 4036 -194: ok 4037 -194: ok 4038 -194: ok 4039 -194: ok 4040 -194: ok 4041 -194: ok 4042 -194: ok 4043 -194: ok 4044 -194: ok 4045 -194: ok 4046 -194: ok 4047 -194: ok 4048 -194: ok 4049 -194: ok 4050 -194: ok 4051 -194: ok 4052 -194: ok 4053 -194: ok 4054 -194: ok 4055 -194: ok 4056 -194: ok 4057 -194: ok 4058 -194: ok 4059 -194: ok 4060 -194: ok 4061 -194: ok 4062 -194: ok 4063 -194: ok 4064 -194: ok 4065 -194: ok 4066 -194: ok 4067 -194: ok 4068 -194: ok 4069 -194: ok 4070 -194: ok 4071 -194: ok 4072 -194: ok 4073 -194: ok 4074 -194: ok 4075 -194: ok 4076 -194: ok 4077 -194: ok 4078 -194: ok 4079 -194: ok 4080 -194: ok 4081 -194: ok 4082 -194: ok 4083 -194: ok 4084 -194: ok 4085 -194: ok 4086 -194: ok 4087 -194: ok 4088 -194: ok 4089 -194: ok 4090 -194: ok 4091 -194: ok 4092 -194: ok 4093 -194: ok 4094 -194: ok 4095 -194: ok 4096 -194: ok 4097 -194: ok 4098 -194: ok 4099 -194: ok 4100 -194: ok 4101 -194: ok 4102 -194: ok 4103 -194: ok 4104 -194: ok 4105 -194: ok 4106 -194: ok 4107 -194: ok 4108 -194: ok 4109 -194: ok 4110 -194: ok 4111 -194: ok 4112 -194: ok 4113 -194: ok 4114 -194: ok 4115 -194: ok 4116 -194: ok 4117 -194: ok 4118 -194: ok 4119 -194: ok 4120 -194: ok 4121 -194: ok 4122 -194: ok 4123 -194: ok 4124 -194: ok 4125 -194: ok 4126 -194: ok 4127 -194: ok 4128 -194: ok 4129 -194: ok 4130 -194: ok 4131 -194: ok 4132 -194: ok 4133 -194: ok 4134 -194: ok 4135 -194: ok 4136 -194: ok 4137 -194: ok 4138 -194: ok 4139 -194: ok 4140 -194: ok 4141 -194: ok 4142 -194: ok 4143 -194: ok 4144 -194: ok 4145 -194: ok 4146 -194: ok 4147 -194: ok 4148 -194: ok 4149 -194: ok 4150 -194: ok 4151 -194: ok 4152 -194: ok 4153 -194: ok 4154 -194: ok 4155 -194: ok 4156 -194: ok 4157 -194: ok 4158 -194: ok 4159 -194: ok 4160 -194: ok 4161 -194: ok 4162 -194: ok 4163 -194: ok 4164 -194: ok 4165 -194: ok 4166 -194: ok 4167 -194: ok 4168 -194: ok 4169 -194: ok 4170 -194: ok 4171 -194: ok 4172 -194: ok 4173 -194: ok 4174 -194: ok 4175 -194: ok 4176 -194: ok 4177 -194: ok 4178 -194: ok 4179 -194: ok 4180 -194: ok 4181 -194: ok 4182 -194: ok 4183 -194: ok 4184 -194: ok 4185 -194: ok 4186 -194: ok 4187 -194: ok 4188 -194: ok 4189 -194: ok 4190 -194: ok 4191 -194: ok 4192 -194: ok 4193 -194: ok 4194 -194: ok 4195 -194: ok 4196 -194: ok 4197 -194: ok 4198 -194: ok 4199 -194: ok 4200 -194: ok 4201 -194: ok 4202 -194: ok 4203 -194: ok 4204 -194: ok 4205 -194: ok 4206 -194: ok 4207 -194: ok 4208 -194: ok 4209 -194: ok 4210 -194: ok 4211 -194: ok 4212 -194: ok 4213 -194: ok 4214 -194: ok 4215 -194: ok 4216 -194: ok 4217 -194: ok 4218 -194: ok 4219 -194: ok 4220 -194: ok 4221 -194: ok 4222 -194: ok 4223 -194: ok 4224 -194: ok 4225 -194: ok 4226 -194: ok 4227 -194: ok 4228 -194: ok 4229 -194: ok 4230 -194: ok 4231 -194: ok 4232 -194: ok 4233 -194: ok 4234 -194: ok 4235 -194: ok 4236 -194: ok 4237 -194: ok 4238 -194: ok 4239 -194: ok 4240 -194: ok 4241 -194: ok 4242 -194: ok 4243 -194: ok 4244 -194: ok 4245 -194: ok 4246 -194: ok 4247 -194: ok 4248 -194: ok 4249 -194: ok 4250 -194: ok 4251 -194: ok 4252 -194: ok 4253 -194: ok 4254 -194: ok 4255 -194: ok 4256 -194: ok 4257 -194: ok 4258 -194: ok 4259 -194: ok 4260 -194: ok 4261 -194: ok 4262 -194: ok 4263 -194: ok 4264 -194: ok 4265 -194: ok 4266 -194: ok 4267 -194: ok 4268 -194: ok 4269 -194: ok 4270 -194: ok 4271 -194: ok 4272 -194: ok 4273 -194: ok 4274 -194: ok 4275 -194: ok 4276 -194: ok 4277 -194: ok 4278 -194: ok 4279 -194: ok 4280 -194: ok 4281 -194: ok 4282 -194: ok 4283 -194: ok 4284 -194: ok 4285 -194: ok 4286 -194: ok 4287 -194: ok 4288 -194: ok 4289 -194: ok 4290 -194: ok 4291 -194: ok 4292 -194: ok 4293 -194: ok 4294 -194: ok 4295 -194: ok 4296 -194: ok 4297 -194: ok 4298 -194: ok 4299 -194: ok 4300 -194: ok 4301 -194: ok 4302 -194: ok 4303 -194: ok 4304 -194: ok 4305 -194: ok 4306 -194: ok 4307 -194: ok 4308 -194: ok 4309 -194: ok 4310 -194: ok 4311 -194: ok 4312 -194: ok 4313 -194: ok 4314 -194: ok 4315 -194: ok 4316 -194: ok 4317 -194: ok 4318 -194: ok 4319 -194: ok 4320 -194: ok 4321 -194: ok 4322 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ok 4394 -194: ok 4395 -194: ok 4396 -194: ok 4397 -194: ok 4398 -194: ok 4399 -194: ok 4400 -194: ok 4401 -194: ok 4402 -194: ok 4403 -194: ok 4404 -194: ok 4405 -194: ok 4406 -194: ok 4407 -194: ok 4408 -194: ok 4409 -194: ok 4410 -194: ok 4411 -194: ok 4412 -194: ok 4413 -194: ok 4414 -194: ok 4415 -194: ok 4416 -194: ok 4417 -194: ok 4418 -194: ok 4419 -194: ok 4420 -194: ok 4421 -194: ok 4422 -194: ok 4423 -194: ok 4424 -194: ok 4425 -194: ok 4426 -194: ok 4427 -194: ok 4428 -194: ok 4429 -194: ok 4430 -194: ok 4431 -194: ok 4432 -194: ok 4433 -194: ok 4434 -194: ok 4435 -194: ok 4436 -194: ok 4437 -194: ok 4438 -194: ok 4439 -194: ok 4440 -194: ok 4441 -194: ok 4442 -194: ok 4443 -194: ok 4444 -194: ok 4445 -194: ok 4446 -194: ok 4447 -194: ok 4448 -194: ok 4449 -194: ok 4450 -194: ok 4451 -194: ok 4452 -194: ok 4453 -194: ok 4454 -194: ok 4455 -194: ok 4456 -194: ok 4457 -194: ok 4458 -194: ok 4459 -194: ok 4460 -194: ok 4461 -194: ok 4462 -194: ok 4463 -194: ok 4464 -194: ok 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ok 4608 -194: ok 4609 -194: ok 4610 -194: ok 4611 -194: ok 4612 -194: ok 4613 -194: ok 4614 -194: ok 4615 -194: ok 4616 -194: ok 4617 -194: ok 4618 -194: ok 4619 -194: ok 4620 -194: ok 4621 -194: ok 4622 -194: ok 4623 -194: ok 4624 -194: ok 4625 -194: ok 4626 -194: ok 4627 -194: ok 4628 -194: ok 4629 -194: ok 4630 -194: ok 4631 -194: ok 4632 -194: ok 4633 -194: ok 4634 -194: ok 4635 -194: ok 4636 -194: ok 4637 -194: ok 4638 -194: ok 4639 -194: ok 4640 -194: ok 4641 -194: ok 4642 -194: ok 4643 -194: ok 4644 -194: ok 4645 -194: ok 4646 -194: ok 4647 -194: ok 4648 -194: ok 4649 -194: ok 4650 -194: ok 4651 -194: ok 4652 -194: ok 4653 -194: ok 4654 -194: ok 4655 -194: ok 4656 -194: ok 4657 -194: ok 4658 -194: ok 4659 -194: ok 4660 -194: ok 4661 -194: ok 4662 -194: ok 4663 -194: ok 4664 -194: ok 4665 -194: ok 4666 -194: ok 4667 -194: ok 4668 -194: ok 4669 -194: ok 4670 -194: ok 4671 -194: ok 4672 -194: ok 4673 -194: ok 4674 -194: ok 4675 -194: ok 4676 -194: ok 4677 -194: ok 4678 -194: ok 4679 -194: ok 4680 -194: ok 4681 -194: ok 4682 -194: ok 4683 -194: ok 4684 -194: ok 4685 -194: ok 4686 -194: ok 4687 -194: ok 4688 -194: ok 4689 -194: ok 4690 -194: ok 4691 -194: ok 4692 -194: ok 4693 -194: ok 4694 -194: ok 4695 -194: ok 4696 -194: ok 4697 -194: ok 4698 -194: ok 4699 -194: ok 4700 -194: ok 4701 -194: ok 4702 -194: ok 4703 -194: ok 4704 -194: ok 4705 -194: ok 4706 -194: ok 4707 -194: ok 4708 -194: ok 4709 -194: ok 4710 -194: ok 4711 -194: ok 4712 -194: ok 4713 -194: ok 4714 -194: ok 4715 -194: ok 4716 -194: ok 4717 -194: ok 4718 -194: ok 4719 -194: ok 4720 -194: ok 4721 -194: ok 4722 -194: ok 4723 -194: ok 4724 -194: ok 4725 -194: ok 4726 -194: ok 4727 -194: ok 4728 -194: ok 4729 -194: ok 4730 -194: ok 4731 -194: ok 4732 -194: ok 4733 -194: ok 4734 -194: ok 4735 -194: ok 4736 -194: ok 4737 -194: ok 4738 -194: ok 4739 -194: ok 4740 -194: ok 4741 -194: ok 4742 -194: ok 4743 -194: ok 4744 -194: ok 4745 -194: ok 4746 -194: ok 4747 -194: ok 4748 -194: ok 4749 -194: ok 4750 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ok 4822 -194: ok 4823 -194: ok 4824 -194: ok 4825 -194: ok 4826 -194: ok 4827 -194: ok 4828 -194: ok 4829 -194: ok 4830 -194: ok 4831 -194: ok 4832 -194: ok 4833 -194: ok 4834 -194: ok 4835 -194: ok 4836 -194: ok 4837 -194: ok 4838 -194: ok 4839 -194: ok 4840 -194: ok 4841 -194: ok 4842 -194: ok 4843 -194: ok 4844 -194: ok 4845 -194: ok 4846 -194: ok 4847 -194: ok 4848 -194: ok 4849 -194: ok 4850 -194: ok 4851 -194: ok 4852 -194: ok 4853 -194: ok 4854 -194: ok 4855 -194: ok 4856 -194: ok 4857 -194: ok 4858 -194: ok 4859 -194: ok 4860 -194: ok 4861 -194: ok 4862 -194: ok 4863 -194: ok 4864 -194: ok 4865 -194: ok 4866 -194: ok 4867 -194: ok 4868 -194: ok 4869 -194: ok 4870 -194: ok 4871 -194: ok 4872 -194: ok 4873 -194: ok 4874 -194: ok 4875 -194: ok 4876 -194: ok 4877 -194: ok 4878 -194: ok 4879 -194: ok 4880 -194: ok 4881 -194: ok 4882 -194: ok 4883 -194: ok 4884 -194: ok 4885 -194: ok 4886 -194: ok 4887 -194: ok 4888 -194: ok 4889 -194: ok 4890 -194: ok 4891 -194: ok 4892 -194: ok 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ok 5036 -194: ok 5037 -194: ok 5038 -194: ok 5039 -194: ok 5040 -194: ok 5041 -194: ok 5042 -194: ok 5043 -194: ok 5044 -194: ok 5045 -194: ok 5046 -194: ok 5047 -194: ok 5048 -194: ok 5049 -194: ok 5050 -194: ok 5051 -194: ok 5052 -194: ok 5053 -194: ok 5054 -194: ok 5055 -194: ok 5056 -194: ok 5057 -194: ok 5058 -194: ok 5059 -194: ok 5060 -194: ok 5061 -194: ok 5062 -194: ok 5063 -194: ok 5064 -194: ok 5065 -194: ok 5066 -194: ok 5067 -194: ok 5068 -194: ok 5069 -194: ok 5070 -194: ok 5071 -194: ok 5072 -194: ok 5073 -194: ok 5074 -194: ok 5075 -194: ok 5076 -194: ok 5077 -194: ok 5078 -194: ok 5079 -194: ok 5080 -194: ok 5081 -194: ok 5082 -194: ok 5083 -194: ok 5084 -194: ok 5085 -194: ok 5086 -194: ok 5087 -194: ok 5088 -194: ok 5089 -194: ok 5090 -194: ok 5091 -194: ok 5092 -194: ok 5093 -194: ok 5094 -194: ok 5095 -194: ok 5096 -194: ok 5097 -194: ok 5098 -194: ok 5099 -194: ok 5100 -194: ok 5101 -194: ok 5102 -194: ok 5103 -194: ok 5104 -194: ok 5105 -194: ok 5106 -194: ok 5107 -194: ok 5108 -194: ok 5109 -194: ok 5110 -194: ok 5111 -194: ok 5112 -194: ok 5113 -194: ok 5114 -194: ok 5115 -194: ok 5116 -194: ok 5117 -194: ok 5118 -194: ok 5119 -194: ok 5120 -194: ok 5121 -194: ok 5122 -194: ok 5123 -194: ok 5124 -194: ok 5125 -194: ok 5126 -194: ok 5127 -194: ok 5128 -194: ok 5129 -194: ok 5130 -194: ok 5131 -194: ok 5132 -194: ok 5133 -194: ok 5134 -194: ok 5135 -194: ok 5136 -194: ok 5137 -194: ok 5138 -194: ok 5139 -194: ok 5140 -194: ok 5141 -194: ok 5142 -194: ok 5143 -194: ok 5144 -194: ok 5145 -194: ok 5146 -194: ok 5147 -194: ok 5148 -194: ok 5149 -194: ok 5150 -194: ok 5151 -194: ok 5152 -194: ok 5153 -194: ok 5154 -194: ok 5155 -194: ok 5156 -194: ok 5157 -194: ok 5158 -194: ok 5159 -194: ok 5160 -194: ok 5161 -194: ok 5162 -194: ok 5163 -194: ok 5164 -194: ok 5165 -194: ok 5166 -194: ok 5167 -194: ok 5168 -194: ok 5169 -194: ok 5170 -194: ok 5171 -194: ok 5172 -194: ok 5173 -194: ok 5174 -194: ok 5175 -194: ok 5176 -194: ok 5177 -194: ok 5178 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ok 5250 -194: ok 5251 -194: ok 5252 -194: ok 5253 -194: ok 5254 -194: ok 5255 -194: ok 5256 -194: ok 5257 -194: ok 5258 -194: ok 5259 -194: ok 5260 -194: ok 5261 -194: ok 5262 -194: ok 5263 -194: ok 5264 -194: ok 5265 -194: ok 5266 -194: ok 5267 -194: ok 5268 -194: ok 5269 -194: ok 5270 -194: ok 5271 -194: ok 5272 -194: ok 5273 -194: ok 5274 -194: ok 5275 -194: ok 5276 -194: ok 5277 -194: ok 5278 -194: ok 5279 -194: ok 5280 -194: ok 5281 -194: ok 5282 -194: ok 5283 -194: ok 5284 -194: ok 5285 -194: ok 5286 -194: ok 5287 -194: ok 5288 -194: ok 5289 -194: ok 5290 -194: ok 5291 -194: ok 5292 -194: ok 5293 -194: ok 5294 -194: ok 5295 -194: ok 5296 -194: ok 5297 -194: ok 5298 -194: ok 5299 -194: ok 5300 -194: ok 5301 -194: ok 5302 -194: ok 5303 -194: ok 5304 -194: ok 5305 -194: ok 5306 -194: ok 5307 -194: ok 5308 -194: ok 5309 -194: ok 5310 -194: ok 5311 -194: ok 5312 -194: ok 5313 -194: ok 5314 -194: ok 5315 -194: ok 5316 -194: ok 5317 -194: ok 5318 -194: ok 5319 -194: ok 5320 -194: ok 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10293 -194: ok 10294 -194: ok 10295 -194: ok 10296 -194: ok 10297 -194: ok 10298 -194: ok 10299 -194: ok 10300 -194: ok 10301 -194: ok 10302 -194: ok 10303 -194: ok 10304 -194: ok 10305 -194: ok 10306 -194: ok 10307 -194: ok 10308 -194: ok 10309 -194: ok 10310 -194: ok 10311 -194: ok 10312 -194: ok 10313 -194: ok 10314 -194: ok 10315 -194: ok 10316 -194: ok 10317 -194: ok 10318 -194: ok 10319 -194: ok 10320 -194: ok 10321 -194: ok 10322 -194: ok 10323 -194: ok 10324 -194: ok 10325 -194: ok 10326 -194: ok 10327 -194: ok 10328 -194: ok 10329 -194: ok 10330 -194: ok 10331 -194: ok 10332 -194: ok 10333 -194: ok 10334 -194: ok 10335 -194: ok 10336 -194: ok 10337 -194: ok 10338 -194: ok 10339 -194: ok 10340 -194: ok 10341 -194: ok 10342 -194: ok 10343 -194: ok 10344 -194: ok 10345 -194: ok 10346 -194: ok 10347 -194: ok 10348 -194: ok 10349 -194: ok 10350 -194: ok 10351 -194: ok 10352 -194: ok 10353 -194: ok 10354 -194: ok 10355 -194: ok 10356 -194: ok 10357 -194: ok 10358 -194: ok 10359 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10426 -194: ok 10427 -194: ok 10428 -194: ok 10429 -194: ok 10430 -194: ok 10431 -194: ok 10432 -194: ok 10433 -194: ok 10434 -194: ok 10435 -194: ok 10436 -194: ok 10437 -194: ok 10438 -194: ok 10439 -194: ok 10440 -194: ok 10441 -194: ok 10442 -194: ok 10443 -194: ok 10444 -194: ok 10445 -194: ok 10446 -194: ok 10447 -194: ok 10448 -194: ok 10449 -194: ok 10450 -194: ok 10451 -194: ok 10452 -194: ok 10453 -194: ok 10454 -194: ok 10455 -194: ok 10456 -194: ok 10457 -194: ok 10458 -194: ok 10459 -194: ok 10460 -194: ok 10461 -194: ok 10462 -194: ok 10463 -194: ok 10464 -194: ok 10465 -194: ok 10466 -194: ok 10467 -194: ok 10468 -194: ok 10469 -194: ok 10470 -194: ok 10471 -194: ok 10472 -194: ok 10473 -194: ok 10474 -194: ok 10475 -194: ok 10476 -194: ok 10477 -194: ok 10478 -194: ok 10479 -194: ok 10480 -194: ok 10481 -194: ok 10482 -194: ok 10483 -194: ok 10484 -194: ok 10485 -194: ok 10486 -194: ok 10487 -194: ok 10488 -194: ok 10489 -194: ok 10490 -194: ok 10491 -194: ok 10492 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10559 -194: ok 10560 -194: ok 10561 -194: ok 10562 -194: ok 10563 -194: ok 10564 -194: ok 10565 -194: ok 10566 -194: ok 10567 -194: ok 10568 -194: ok 10569 -194: ok 10570 -194: ok 10571 -194: ok 10572 -194: ok 10573 -194: ok 10574 -194: ok 10575 -194: ok 10576 -194: ok 10577 -194: ok 10578 -194: ok 10579 -194: ok 10580 -194: ok 10581 -194: ok 10582 -194: ok 10583 -194: ok 10584 -194: ok 10585 -194: ok 10586 -194: ok 10587 -194: ok 10588 -194: ok 10589 -194: ok 10590 -194: ok 10591 -194: ok 10592 -194: ok 10593 -194: ok 10594 -194: ok 10595 -194: ok 10596 -194: ok 10597 -194: ok 10598 -194: ok 10599 -194: ok 10600 -194: ok 10601 -194: ok 10602 -194: ok 10603 -194: ok 10604 -194: ok 10605 -194: ok 10606 -194: ok 10607 -194: ok 10608 -194: ok 10609 -194: ok 10610 -194: ok 10611 -194: ok 10612 -194: ok 10613 -194: ok 10614 -194: ok 10615 -194: ok 10616 -194: ok 10617 -194: ok 10618 -194: ok 10619 -194: ok 10620 -194: ok 10621 -194: ok 10622 -194: ok 10623 -194: ok 10624 -194: ok 10625 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10692 -194: ok 10693 -194: ok 10694 -194: ok 10695 -194: ok 10696 -194: ok 10697 -194: ok 10698 -194: ok 10699 -194: ok 10700 -194: ok 10701 -194: ok 10702 -194: ok 10703 -194: ok 10704 -194: ok 10705 -194: ok 10706 -194: ok 10707 -194: ok 10708 -194: ok 10709 -194: ok 10710 -194: ok 10711 -194: ok 10712 -194: ok 10713 -194: ok 10714 -194: ok 10715 -194: ok 10716 -194: ok 10717 -194: ok 10718 -194: ok 10719 -194: ok 10720 -194: ok 10721 -194: ok 10722 -194: ok 10723 -194: ok 10724 -194: ok 10725 -194: ok 10726 -194: ok 10727 -194: ok 10728 -194: ok 10729 -194: ok 10730 -194: ok 10731 -194: ok 10732 -194: ok 10733 -194: ok 10734 -194: ok 10735 -194: ok 10736 -194: ok 10737 -194: ok 10738 -194: ok 10739 -194: ok 10740 -194: ok 10741 -194: ok 10742 -194: ok 10743 -194: ok 10744 -194: ok 10745 -194: ok 10746 -194: ok 10747 -194: ok 10748 -194: ok 10749 -194: ok 10750 -194: ok 10751 -194: ok 10752 -194: ok 10753 -194: ok 10754 -194: ok 10755 -194: ok 10756 -194: ok 10757 -194: ok 10758 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10825 -194: ok 10826 -194: ok 10827 -194: ok 10828 -194: ok 10829 -194: ok 10830 -194: ok 10831 -194: ok 10832 -194: ok 10833 -194: ok 10834 -194: ok 10835 -194: ok 10836 -194: ok 10837 -194: ok 10838 -194: ok 10839 -194: ok 10840 -194: ok 10841 -194: ok 10842 -194: ok 10843 -194: ok 10844 -194: ok 10845 -194: ok 10846 -194: ok 10847 -194: ok 10848 -194: ok 10849 -194: ok 10850 -194: ok 10851 -194: ok 10852 -194: ok 10853 -194: ok 10854 -194: ok 10855 -194: ok 10856 -194: ok 10857 -194: ok 10858 -194: ok 10859 -194: ok 10860 -194: ok 10861 -194: ok 10862 -194: ok 10863 -194: ok 10864 -194: ok 10865 -194: ok 10866 -194: ok 10867 -194: ok 10868 -194: ok 10869 -194: ok 10870 -194: ok 10871 -194: ok 10872 -194: ok 10873 -194: ok 10874 -194: ok 10875 -194: ok 10876 -194: ok 10877 -194: ok 10878 -194: ok 10879 -194: ok 10880 -194: ok 10881 -194: ok 10882 -194: ok 10883 -194: ok 10884 -194: ok 10885 -194: ok 10886 -194: ok 10887 -194: ok 10888 -194: ok 10889 -194: ok 10890 -194: ok 10891 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10958 -194: ok 10959 -194: ok 10960 -194: ok 10961 -194: ok 10962 -194: ok 10963 -194: ok 10964 -194: ok 10965 -194: ok 10966 -194: ok 10967 -194: ok 10968 -194: ok 10969 -194: ok 10970 -194: ok 10971 -194: ok 10972 -194: ok 10973 -194: ok 10974 -194: ok 10975 -194: ok 10976 -194: ok 10977 -194: ok 10978 -194: ok 10979 -194: ok 10980 -194: ok 10981 -194: ok 10982 -194: ok 10983 -194: ok 10984 -194: ok 10985 -194: ok 10986 -194: ok 10987 -194: ok 10988 -194: ok 10989 -194: ok 10990 -194: ok 10991 -194: ok 10992 -194: ok 10993 -194: ok 10994 -194: ok 10995 -194: ok 10996 -194: ok 10997 -194: ok 10998 -194: ok 10999 -194: ok 11000 -194: ok 11001 -194: ok 11002 -194: ok 11003 -194: ok 11004 -194: ok 11005 -194: ok 11006 -194: ok 11007 -194: ok 11008 -194: ok 11009 -194: ok 11010 -194: ok 11011 -194: ok 11012 -194: ok 11013 -194: ok 11014 -194: ok 11015 -194: ok 11016 -194: ok 11017 -194: ok 11018 -194: ok 11019 -194: ok 11020 -194: ok 11021 -194: ok 11022 -194: ok 11023 -194: ok 11024 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11091 -194: ok 11092 -194: ok 11093 -194: ok 11094 -194: ok 11095 -194: ok 11096 -194: ok 11097 -194: ok 11098 -194: ok 11099 -194: ok 11100 -194: ok 11101 -194: ok 11102 -194: ok 11103 -194: ok 11104 -194: ok 11105 -194: ok 11106 -194: ok 11107 -194: ok 11108 -194: ok 11109 -194: ok 11110 -194: ok 11111 -194: ok 11112 -194: ok 11113 -194: ok 11114 -194: ok 11115 -194: ok 11116 -194: ok 11117 -194: ok 11118 -194: ok 11119 -194: ok 11120 -194: ok 11121 -194: ok 11122 -194: ok 11123 -194: ok 11124 -194: ok 11125 -194: ok 11126 -194: ok 11127 -194: ok 11128 -194: ok 11129 -194: ok 11130 -194: ok 11131 -194: ok 11132 -194: ok 11133 -194: ok 11134 -194: ok 11135 -194: ok 11136 -194: ok 11137 -194: ok 11138 -194: ok 11139 -194: ok 11140 -194: ok 11141 -194: ok 11142 -194: ok 11143 -194: ok 11144 -194: ok 11145 -194: ok 11146 -194: ok 11147 -194: ok 11148 -194: ok 11149 -194: ok 11150 -194: ok 11151 -194: ok 11152 -194: ok 11153 -194: ok 11154 -194: ok 11155 -194: ok 11156 -194: ok 11157 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11224 -194: ok 11225 -194: ok 11226 -194: ok 11227 -194: ok 11228 -194: ok 11229 -194: ok 11230 -194: ok 11231 -194: ok 11232 -194: ok 11233 -194: ok 11234 -194: ok 11235 -194: ok 11236 -194: ok 11237 -194: ok 11238 -194: ok 11239 -194: ok 11240 -194: ok 11241 -194: ok 11242 -194: ok 11243 -194: ok 11244 -194: ok 11245 -194: ok 11246 -194: ok 11247 -194: ok 11248 -194: ok 11249 -194: ok 11250 -194: ok 11251 -194: ok 11252 -194: ok 11253 -194: ok 11254 -194: ok 11255 -194: ok 11256 -194: ok 11257 -194: ok 11258 -194: ok 11259 -194: ok 11260 -194: ok 11261 -194: ok 11262 -194: ok 11263 -194: ok 11264 -194: ok 11265 -194: ok 11266 -194: ok 11267 -194: ok 11268 -194: ok 11269 -194: ok 11270 -194: ok 11271 -194: ok 11272 -194: ok 11273 -194: ok 11274 -194: ok 11275 -194: ok 11276 -194: ok 11277 -194: ok 11278 -194: ok 11279 -194: ok 11280 -194: ok 11281 -194: ok 11282 -194: ok 11283 -194: ok 11284 -194: ok 11285 -194: ok 11286 -194: ok 11287 -194: ok 11288 -194: ok 11289 -194: ok 11290 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11357 -194: ok 11358 -194: ok 11359 -194: ok 11360 -194: ok 11361 -194: ok 11362 -194: ok 11363 -194: ok 11364 -194: ok 11365 -194: ok 11366 -194: ok 11367 -194: ok 11368 -194: ok 11369 -194: ok 11370 -194: ok 11371 -194: ok 11372 -194: ok 11373 -194: ok 11374 -194: ok 11375 -194: ok 11376 -194: ok 11377 -194: ok 11378 -194: ok 11379 -194: ok 11380 -194: ok 11381 -194: ok 11382 -194: ok 11383 -194: ok 11384 -194: ok 11385 -194: ok 11386 -194: ok 11387 -194: ok 11388 -194: ok 11389 -194: ok 11390 -194: ok 11391 -194: ok 11392 -194: ok 11393 -194: ok 11394 -194: ok 11395 -194: ok 11396 -194: ok 11397 -194: ok 11398 -194: ok 11399 -194: ok 11400 -194: ok 11401 -194: ok 11402 -194: ok 11403 -194: ok 11404 -194: ok 11405 -194: ok 11406 -194: ok 11407 -194: ok 11408 -194: ok 11409 -194: ok 11410 -194: ok 11411 -194: ok 11412 -194: ok 11413 -194: ok 11414 -194: ok 11415 -194: ok 11416 -194: ok 11417 -194: ok 11418 -194: ok 11419 -194: ok 11420 -194: ok 11421 -194: ok 11422 -194: ok 11423 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13751 -194: ok 13752 -194: ok 13753 -194: ok 13754 -194: ok 13755 -194: ok 13756 -194: ok 13757 -194: ok 13758 -194: ok 13759 -194: ok 13760 -194: ok 13761 -194: ok 13762 -194: ok 13763 -194: ok 13764 -194: ok 13765 -194: ok 13766 -194: ok 13767 -194: ok 13768 -194: ok 13769 -194: ok 13770 -194: ok 13771 -194: ok 13772 -194: ok 13773 -194: ok 13774 -194: ok 13775 -194: ok 13776 -194: ok 13777 -194: ok 13778 -194: ok 13779 -194: ok 13780 -194: ok 13781 -194: ok 13782 -194: ok 13783 -194: ok 13784 -194: ok 13785 -194: ok 13786 -194: ok 13787 -194: ok 13788 -194: ok 13789 -194: ok 13790 -194: ok 13791 -194: ok 13792 -194: ok 13793 -194: ok 13794 -194: ok 13795 -194: ok 13796 -194: ok 13797 -194: ok 13798 -194: ok 13799 -194: ok 13800 -194: ok 13801 -194: ok 13802 -194: ok 13803 -194: ok 13804 -194: ok 13805 -194: ok 13806 -194: ok 13807 -194: ok 13808 -194: ok 13809 -194: ok 13810 -194: ok 13811 -194: ok 13812 -194: ok 13813 -194: ok 13814 -194: ok 13815 -194: ok 13816 -194: ok 13817 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13884 -194: ok 13885 -194: ok 13886 -194: ok 13887 -194: ok 13888 -194: ok 13889 -194: ok 13890 -194: ok 13891 -194: ok 13892 -194: ok 13893 -194: ok 13894 -194: ok 13895 -194: ok 13896 -194: ok 13897 -194: ok 13898 -194: ok 13899 -194: ok 13900 -194: ok 13901 -194: ok 13902 -194: ok 13903 -194: ok 13904 -194: ok 13905 -194: ok 13906 -194: ok 13907 -194: ok 13908 -194: ok 13909 -194: ok 13910 -194: ok 13911 -194: ok 13912 -194: ok 13913 -194: ok 13914 -194: ok 13915 -194: ok 13916 -194: ok 13917 -194: ok 13918 -194: ok 13919 -194: ok 13920 -194: ok 13921 -194: ok 13922 -194: ok 13923 -194: ok 13924 -194: ok 13925 -194: ok 13926 -194: ok 13927 -194: ok 13928 -194: ok 13929 -194: ok 13930 -194: ok 13931 -194: ok 13932 -194: ok 13933 -194: ok 13934 -194: ok 13935 -194: ok 13936 -194: ok 13937 -194: ok 13938 -194: ok 13939 -194: ok 13940 -194: ok 13941 -194: ok 13942 -194: ok 13943 -194: ok 13944 -194: ok 13945 -194: ok 13946 -194: ok 13947 -194: ok 13948 -194: ok 13949 -194: ok 13950 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14017 -194: ok 14018 -194: ok 14019 -194: ok 14020 -194: ok 14021 -194: ok 14022 -194: ok 14023 -194: ok 14024 -194: ok 14025 -194: ok 14026 -194: ok 14027 -194: ok 14028 -194: ok 14029 -194: ok 14030 -194: ok 14031 -194: ok 14032 -194: ok 14033 -194: ok 14034 -194: ok 14035 -194: ok 14036 -194: ok 14037 -194: ok 14038 -194: ok 14039 -194: ok 14040 -194: ok 14041 -194: ok 14042 -194: ok 14043 -194: ok 14044 -194: ok 14045 -194: ok 14046 -194: ok 14047 -194: ok 14048 -194: ok 14049 -194: ok 14050 -194: ok 14051 -194: ok 14052 -194: ok 14053 -194: ok 14054 -194: ok 14055 -194: ok 14056 -194: ok 14057 -194: ok 14058 -194: ok 14059 -194: ok 14060 -194: ok 14061 -194: ok 14062 -194: ok 14063 -194: ok 14064 -194: ok 14065 -194: ok 14066 -194: ok 14067 -194: ok 14068 -194: ok 14069 -194: ok 14070 -194: ok 14071 -194: ok 14072 -194: ok 14073 -194: ok 14074 -194: ok 14075 -194: ok 14076 -194: ok 14077 -194: ok 14078 -194: ok 14079 -194: ok 14080 -194: ok 14081 -194: ok 14082 -194: ok 14083 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14150 -194: ok 14151 -194: ok 14152 -194: ok 14153 -194: ok 14154 -194: ok 14155 -194: ok 14156 -194: ok 14157 -194: ok 14158 -194: ok 14159 -194: ok 14160 -194: ok 14161 -194: ok 14162 -194: ok 14163 -194: ok 14164 -194: ok 14165 -194: ok 14166 -194: ok 14167 -194: ok 14168 -194: ok 14169 -194: ok 14170 -194: ok 14171 -194: ok 14172 -194: ok 14173 -194: ok 14174 -194: ok 14175 -194: ok 14176 -194: ok 14177 -194: ok 14178 -194: ok 14179 -194: ok 14180 -194: ok 14181 -194: ok 14182 -194: ok 14183 -194: ok 14184 -194: ok 14185 -194: ok 14186 -194: ok 14187 -194: ok 14188 -194: ok 14189 -194: ok 14190 -194: ok 14191 -194: ok 14192 -194: ok 14193 -194: ok 14194 -194: ok 14195 -194: ok 14196 -194: ok 14197 -194: ok 14198 -194: ok 14199 -194: ok 14200 -194: ok 14201 -194: ok 14202 -194: ok 14203 -194: ok 14204 -194: ok 14205 -194: ok 14206 -194: ok 14207 -194: ok 14208 -194: ok 14209 -194: ok 14210 -194: ok 14211 -194: ok 14212 -194: ok 14213 -194: ok 14214 -194: ok 14215 -194: ok 14216 -194: ok 14217 -194: ok 14218 -194: ok 14219 -194: ok 14220 -194: ok 14221 -194: ok 14222 -194: ok 14223 -194: ok 14224 -194: ok 14225 -194: ok 14226 -194: ok 14227 -194: ok 14228 -194: ok 14229 -194: ok 14230 -194: ok 14231 -194: ok 14232 -194: ok 14233 -194: ok 14234 -194: ok 14235 -194: ok 14236 -194: ok 14237 -194: ok 14238 -194: ok 14239 -194: ok 14240 -194: ok 14241 -194: ok 14242 -194: ok 14243 -194: ok 14244 -194: ok 14245 -194: ok 14246 -194: ok 14247 -194: ok 14248 -194: ok 14249 -194: ok 14250 -194: ok 14251 -194: ok 14252 -194: ok 14253 -194: ok 14254 -194: ok 14255 -194: ok 14256 -194: ok 14257 -194: ok 14258 -194: ok 14259 -194: ok 14260 -194: ok 14261 -194: ok 14262 -194: ok 14263 -194: ok 14264 -194: ok 14265 -194: ok 14266 -194: ok 14267 -194: ok 14268 -194: ok 14269 -194: ok 14270 -194: ok 14271 -194: ok 14272 -194: ok 14273 -194: ok 14274 -194: ok 14275 -194: ok 14276 -194: ok 14277 -194: ok 14278 -194: ok 14279 -194: ok 14280 -194: ok 14281 -194: ok 14282 -194: ok 14283 -194: ok 14284 -194: ok 14285 -194: ok 14286 -194: ok 14287 -194: ok 14288 -194: ok 14289 -194: ok 14290 -194: ok 14291 -194: ok 14292 -194: ok 14293 -194: ok 14294 -194: ok 14295 -194: ok 14296 -194: ok 14297 -194: ok 14298 -194: ok 14299 -194: ok 14300 -194: ok 14301 -194: ok 14302 -194: ok 14303 -194: ok 14304 -194: ok 14305 -194: ok 14306 -194: ok 14307 -194: ok 14308 -194: ok 14309 -194: ok 14310 -194: ok 14311 -194: ok 14312 -194: ok 14313 -194: ok 14314 -194: ok 14315 -194: ok 14316 -194: ok 14317 -194: ok 14318 -194: ok 14319 -194: ok 14320 -194: ok 14321 -194: ok 14322 -194: ok 14323 -194: ok 14324 -194: ok 14325 -194: ok 14326 -194: ok 14327 -194: ok 14328 -194: ok 14329 -194: ok 14330 -194: ok 14331 -194: ok 14332 -194: ok 14333 -194: ok 14334 -194: ok 14335 -194: ok 14336 -194: ok 14337 -194: ok 14338 -194: ok 14339 -194: ok 14340 -194: ok 14341 -194: ok 14342 -194: ok 14343 -194: ok 14344 -194: ok 14345 -194: ok 14346 -194: ok 14347 -194: ok 14348 -194: ok 14349 -194: ok 14350 -194: ok 14351 -194: ok 14352 -194: ok 14353 -194: ok 14354 -194: ok 14355 -194: ok 14356 -194: ok 14357 -194: ok 14358 -194: ok 14359 -194: ok 14360 -194: ok 14361 -194: ok 14362 -194: ok 14363 -194: ok 14364 -194: ok 14365 -194: ok 14366 -194: ok 14367 -194: ok 14368 -194: ok 14369 -194: ok 14370 -194: ok 14371 -194: ok 14372 -194: ok 14373 -194: ok 14374 -194: ok 14375 -194: ok 14376 -194: ok 14377 -194: ok 14378 -194: ok 14379 -194: ok 14380 -194: ok 14381 -194: ok 14382 -194: ok 14383 -194: ok 14384 -194: ok 14385 -194: ok 14386 -194: ok 14387 -194: ok 14388 -194: ok 14389 -194: ok 14390 -194: ok 14391 -194: ok 14392 -194: ok 14393 -194: ok 14394 -194: ok 14395 -194: ok 14396 -194: ok 14397 -194: ok 14398 -194: ok 14399 -194: ok 14400 -194: ok 14401 -194: ok 14402 -194: ok 14403 -194: ok 14404 -194: ok 14405 -194: ok 14406 -194: ok 14407 -194: ok 14408 -194: ok 14409 -194: ok 14410 -194: ok 14411 -194: ok 14412 -194: ok 14413 -194: ok 14414 -194: ok 14415 -194: ok 14416 -194: ok 14417 -194: ok 14418 -194: ok 14419 -194: ok 14420 -194: ok 14421 -194: ok 14422 -194: ok 14423 -194: ok 14424 -194: ok 14425 -194: ok 14426 -194: ok 14427 -194: ok 14428 -194: ok 14429 -194: ok 14430 -194: ok 14431 -194: ok 14432 -194: ok 14433 -194: ok 14434 -194: ok 14435 -194: ok 14436 -194: ok 14437 -194: ok 14438 -194: ok 14439 -194: ok 14440 -194: ok 14441 -194: ok 14442 -194: ok 14443 -194: ok 14444 -194: ok 14445 -194: ok 14446 -194: ok 14447 -194: ok 14448 -194: ok 14449 -194: ok 14450 -194: ok 14451 -194: ok 14452 -194: ok 14453 -194: ok 14454 -194: ok 14455 -194: ok 14456 -194: ok 14457 -194: ok 14458 -194: ok 14459 -194: ok 14460 -194: ok 14461 -194: ok 14462 -194: ok 14463 -194: ok 14464 -194: ok 14465 -194: ok 14466 -194: ok 14467 -194: ok 14468 -194: ok 14469 -194: ok 14470 -194: ok 14471 -194: ok 14472 -194: ok 14473 -194: ok 14474 -194: ok 14475 -194: ok 14476 -194: ok 14477 -194: ok 14478 -194: ok 14479 -194: ok 14480 -194: ok 14481 -194: ok 14482 -194: ok 14483 -194: ok 14484 -194: ok 14485 -194: ok 14486 -194: ok 14487 -194: ok 14488 -194: ok 14489 -194: ok 14490 -194: ok 14491 -194: ok 14492 -194: ok 14493 -194: ok 14494 -194: ok 14495 -194: ok 14496 -194: ok 14497 -194: ok 14498 -194: ok 14499 -194: ok 14500 -194: ok 14501 -194: ok 14502 -194: ok 14503 -194: ok 14504 -194: ok 14505 -194: ok 14506 -194: ok 14507 -194: ok 14508 -194: ok 14509 -194: ok 14510 -194: ok 14511 -194: ok 14512 -194: ok 14513 -194: ok 14514 -194: ok 14515 -194: ok 14516 -194: ok 14517 -194: ok 14518 -194: ok 14519 -194: ok 14520 -194: ok 14521 -194: ok 14522 -194: ok 14523 -194: ok 14524 -194: ok 14525 -194: ok 14526 -194: ok 14527 -194: ok 14528 -194: ok 14529 -194: ok 14530 -194: ok 14531 -194: ok 14532 -194: ok 14533 -194: ok 14534 -194: ok 14535 -194: ok 14536 -194: ok 14537 -194: ok 14538 -194: ok 14539 -194: ok 14540 -194: ok 14541 -194: ok 14542 -194: ok 14543 -194: ok 14544 -194: ok 14545 -194: ok 14546 -194: ok 14547 -194: ok 14548 -194: ok 14549 -194: ok 14550 -194: ok 14551 -194: ok 14552 -194: ok 14553 -194: ok 14554 -194: ok 14555 -194: ok 14556 -194: ok 14557 -194: ok 14558 -194: ok 14559 -194: ok 14560 -194: ok 14561 -194: ok 14562 -194: ok 14563 -194: ok 14564 -194: ok 14565 -194: ok 14566 -194: ok 14567 -194: ok 14568 -194: ok 14569 -194: ok 14570 -194: ok 14571 -194: ok 14572 -194: ok 14573 -194: ok 14574 -194: ok 14575 -194: ok 14576 -194: ok 14577 -194: ok 14578 -194: ok 14579 -194: ok 14580 -194: ok 14581 -194: ok 14582 -194: ok 14583 -194: ok 14584 -194: ok 14585 -194: ok 14586 -194: ok 14587 -194: ok 14588 -194: ok 14589 -194: ok 14590 -194: ok 14591 -194: ok 14592 -194: ok 14593 -194: ok 14594 -194: ok 14595 -194: ok 14596 -194: ok 14597 -194: ok 14598 -194: ok 14599 -194: ok 14600 -194: ok 14601 -194: ok 14602 -194: ok 14603 -194: ok 14604 -194: ok 14605 -194: ok 14606 -194: ok 14607 -194: ok 14608 -194: ok 14609 -194: ok 14610 -194: ok 14611 -194: ok 14612 -194: ok 14613 -194: ok 14614 -194: ok 14615 -194: ok 14616 -194: ok 14617 -194: ok 14618 -194: ok 14619 -194: ok 14620 -194: ok 14621 -194: ok 14622 -194: ok 14623 -194: ok 14624 -194: ok 14625 -194: ok 14626 -194: ok 14627 -194: ok 14628 -194: ok 14629 -194: ok 14630 -194: ok 14631 -194: ok 14632 -194: ok 14633 -194: ok 14634 -194: ok 14635 -194: ok 14636 -194: ok 14637 -194: ok 14638 -194: ok 14639 -194: ok 14640 -194: ok 14641 -194: ok 14642 -194: ok 14643 -194: ok 14644 -194: ok 14645 -194: ok 14646 -194: ok 14647 -194: ok 14648 -194: ok 14649 -194: ok 14650 -194: ok 14651 -194: ok 14652 -194: ok 14653 -194: ok 14654 -194: ok 14655 -194: ok 14656 -194: ok 14657 -194: ok 14658 -194: ok 14659 -194: ok 14660 -194: ok 14661 -194: ok 14662 -194: ok 14663 -194: ok 14664 -194: ok 14665 -194: ok 14666 -194: ok 14667 -194: ok 14668 -194: ok 14669 -194: ok 14670 -194: ok 14671 -194: ok 14672 -194: ok 14673 -194: ok 14674 -194: ok 14675 -194: ok 14676 -194: ok 14677 -194: ok 14678 -194: ok 14679 -194: ok 14680 -194: ok 14681 -194: ok 14682 -194: ok 14683 -194: ok 14684 -194: ok 14685 -194: ok 14686 -194: ok 14687 -194: ok 14688 -194: ok 14689 -194: ok 14690 -194: ok 14691 -194: ok 14692 -194: ok 14693 -194: ok 14694 -194: ok 14695 -194: ok 14696 -194: ok 14697 -194: ok 14698 -194: ok 14699 -194: ok 14700 -194: ok 14701 -194: ok 14702 -194: ok 14703 -194: ok 14704 -194: ok 14705 -194: ok 14706 -194: ok 14707 -194: ok 14708 -194: ok 14709 -194: ok 14710 -194: ok 14711 -194: ok 14712 -194: ok 14713 -194: ok 14714 -194: ok 14715 -194: ok 14716 -194: ok 14717 -194: ok 14718 -194: ok 14719 -194: ok 14720 -194: ok 14721 -194: ok 14722 -194: ok 14723 -194: ok 14724 -194: ok 14725 -194: ok 14726 -194: ok 14727 -194: ok 14728 -194: ok 14729 -194: ok 14730 -194: ok 14731 -194: ok 14732 -194: ok 14733 -194: ok 14734 -194: ok 14735 -194: ok 14736 -194: ok 14737 -194: ok 14738 -194: ok 14739 -194: ok 14740 -194: ok 14741 -194: ok 14742 -194: ok 14743 -194: ok 14744 -194: ok 14745 -194: ok 14746 -194: ok 14747 -194: ok 14748 -194: ok 14749 -194: ok 14750 -194: ok 14751 -194: ok 14752 -194: ok 14753 -194: ok 14754 -194: ok 14755 -194: ok 14756 -194: ok 14757 -194: ok 14758 -194: ok 14759 -194: ok 14760 -194: ok 14761 -194: ok 14762 -194: ok 14763 -194: ok 14764 -194: ok 14765 -194: ok 14766 -194: ok 14767 -194: ok 14768 -194: ok 14769 -194: ok 14770 -194: ok 14771 -194: ok 14772 -194: ok 14773 -194: ok 14774 -194: ok 14775 -194: ok 14776 -194: ok 14777 -194: ok 14778 -194: ok 14779 -194: ok 14780 -194: ok 14781 -194: ok 14782 -194: ok 14783 -194: ok 14784 -194: ok 14785 -194: ok 14786 -194: ok 14787 -194: ok 14788 -194: ok 14789 -194: ok 14790 -194: ok 14791 -194: ok 14792 -194: ok 14793 -194: ok 14794 -194: ok 14795 -194: ok 14796 -194: ok 14797 -194: ok 14798 -194: ok 14799 -194: ok 14800 -194: ok 14801 -194: ok 14802 -194: ok 14803 -194: ok 14804 -194: ok 14805 -194: ok 14806 -194: ok 14807 -194: ok 14808 -194: ok 14809 -194: ok 14810 -194: ok 14811 -194: ok 14812 -194: ok 14813 -194: ok 14814 -194: ok 14815 -194: ok 14816 -194: ok 14817 -194: ok 14818 -194: ok 14819 -194: ok 14820 -194: ok 14821 -194: ok 14822 -194: ok 14823 -194: ok 14824 -194: ok 14825 -194: ok 14826 -194: ok 14827 -194: ok 14828 -194: ok 14829 -194: ok 14830 -194: ok 14831 -194: ok 14832 -194: ok 14833 -194: ok 14834 -194: ok 14835 -194: ok 14836 -194: ok 14837 -194: ok 14838 -194: ok 14839 -194: ok 14840 -194: ok 14841 -194: ok 14842 -194: ok 14843 -194: ok 14844 -194: ok 14845 -194: ok 14846 -194: ok 14847 -194: ok 14848 -194: ok 14849 -194: ok 14850 -194: ok 14851 -194: ok 14852 -194: ok 14853 -194: ok 14854 -194: ok 14855 -194: ok 14856 -194: ok 14857 -194: ok 14858 -194: ok 14859 -194: ok 14860 -194: ok 14861 -194: ok 14862 -194: ok 14863 -194: ok 14864 -194: ok 14865 -194: ok 14866 -194: ok 14867 -194: ok 14868 -194: ok 14869 -194: ok 14870 -194: ok 14871 -194: ok 14872 -194: ok 14873 -194: ok 14874 -194: ok 14875 -194: ok 14876 -194: ok 14877 -194: ok 14878 -194: ok 14879 -194: ok 14880 -194: ok 14881 -194: ok 14882 -194: ok 14883 -194: ok 14884 -194: ok 14885 -194: ok 14886 -194: ok 14887 -194: ok 14888 -194: ok 14889 -194: ok 14890 -194: ok 14891 -194: ok 14892 -194: ok 14893 -194: ok 14894 -194: ok 14895 -194: ok 14896 -194: ok 14897 -194: ok 14898 -194: ok 14899 -194: ok 14900 -194: ok 14901 -194: ok 14902 -194: ok 14903 -194: ok 14904 -194: ok 14905 -194: ok 14906 -194: ok 14907 -194: ok 14908 -194: ok 14909 -194: ok 14910 -194: ok 14911 -194: ok 14912 -194: ok 14913 -194: ok 14914 -194: ok 14915 -194: ok 14916 -194: ok 14917 -194: ok 14918 -194: ok 14919 -194: ok 14920 -194: ok 14921 -194: ok 14922 -194: ok 14923 -194: ok 14924 -194: ok 14925 -194: ok 14926 -194: ok 14927 -194: ok 14928 -194: ok 14929 -194: ok 14930 -194: ok 14931 -194: ok 14932 -194: ok 14933 -194: ok 14934 -194: ok 14935 -194: ok 14936 -194: ok 14937 -194: ok 14938 -194: ok 14939 -194: ok 14940 -194: ok 14941 -194: ok 14942 -194: ok 14943 -194: ok 14944 -194: ok 14945 -194: ok 14946 -194: ok 14947 -194: ok 14948 -194: ok 14949 -194: ok 14950 -194: ok 14951 -194: ok 14952 -194: ok 14953 -194: ok 14954 -194: ok 14955 -194: ok 14956 -194: ok 14957 -194: ok 14958 -194: ok 14959 -194: ok 14960 -194: ok 14961 -194: ok 14962 -194: ok 14963 -194: ok 14964 -194: ok 14965 -194: ok 14966 -194: ok 14967 -194: ok 14968 -194: ok 14969 -194: ok 14970 -194: ok 14971 -194: ok 14972 -194: ok 14973 -194: ok 14974 -194: ok 14975 -194: ok 14976 -194: ok 14977 -194: ok 14978 -194: ok 14979 -194: ok 14980 -194: ok 14981 -194: ok 14982 -194: ok 14983 -194: ok 14984 -194: ok 14985 -194: ok 14986 -194: ok 14987 -194: ok 14988 -194: ok 14989 -194: ok 14990 -194: ok 14991 -194: ok 14992 -194: ok 14993 -194: ok 14994 -194: ok 14995 -194: ok 14996 -194: ok 14997 -194: ok 14998 -194: ok 14999 -194: ok 15000 -194: # math: passed testBasics_vector3 -194: # math: entering testBasics_matrix3x3 -194: ok 15001 -194: ok 15002 -194: ok 15003 -194: ok 15004 -194: ok 15005 -194: ok 15006 -194: ok 15007 -194: ok 15008 -194: ok 15009 -194: ok 15010 -194: ok 15011 -194: ok 15012 -194: ok 15013 -194: ok 15014 -194: ok 15015 -194: ok 15016 -194: ok 15017 -194: ok 15018 -194: ok 15019 -194: ok 15020 -194: ok 15021 -194: ok 15022 -194: ok 15023 -194: ok 15024 -194: ok 15025 -194: ok 15026 -194: ok 15027 -194: ok 15028 -194: ok 15029 -194: ok 15030 -194: ok 15031 -194: ok 15032 -194: ok 15033 -194: ok 15034 -194: ok 15035 -194: ok 15036 -194: ok 15037 -194: ok 15038 -194: ok 15039 -194: ok 15040 -194: ok 15041 -194: ok 15042 -194: ok 15043 -194: ok 15044 -194: ok 15045 -194: ok 15046 -194: ok 15047 -194: ok 15048 -194: ok 15049 -194: ok 15050 -194: ok 15051 -194: ok 15052 -194: ok 15053 -194: ok 15054 -194: ok 15055 -194: ok 15056 -194: ok 15057 -194: ok 15058 -194: ok 15059 -194: ok 15060 -194: ok 15061 -194: ok 15062 -194: ok 15063 -194: ok 15064 -194: ok 15065 -194: ok 15066 -194: ok 15067 -194: ok 15068 -194: ok 15069 -194: ok 15070 -194: ok 15071 -194: ok 15072 -194: ok 15073 -194: ok 15074 -194: ok 15075 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15142 -194: ok 15143 -194: ok 15144 -194: ok 15145 -194: ok 15146 -194: ok 15147 -194: ok 15148 -194: ok 15149 -194: ok 15150 -194: ok 15151 -194: ok 15152 -194: ok 15153 -194: ok 15154 -194: ok 15155 -194: ok 15156 -194: ok 15157 -194: ok 15158 -194: ok 15159 -194: ok 15160 -194: ok 15161 -194: ok 15162 -194: ok 15163 -194: ok 15164 -194: ok 15165 -194: ok 15166 -194: ok 15167 -194: ok 15168 -194: ok 15169 -194: ok 15170 -194: ok 15171 -194: ok 15172 -194: ok 15173 -194: ok 15174 -194: ok 15175 -194: ok 15176 -194: ok 15177 -194: ok 15178 -194: ok 15179 -194: ok 15180 -194: ok 15181 -194: ok 15182 -194: ok 15183 -194: ok 15184 -194: ok 15185 -194: ok 15186 -194: ok 15187 -194: ok 15188 -194: ok 15189 -194: ok 15190 -194: ok 15191 -194: ok 15192 -194: ok 15193 -194: ok 15194 -194: ok 15195 -194: ok 15196 -194: ok 15197 -194: ok 15198 -194: ok 15199 -194: ok 15200 -194: ok 15201 -194: ok 15202 -194: ok 15203 -194: ok 15204 -194: ok 15205 -194: ok 15206 -194: ok 15207 -194: ok 15208 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15275 -194: ok 15276 -194: ok 15277 -194: ok 15278 -194: ok 15279 -194: ok 15280 -194: ok 15281 -194: ok 15282 -194: ok 15283 -194: ok 15284 -194: ok 15285 -194: ok 15286 -194: ok 15287 -194: ok 15288 -194: ok 15289 -194: ok 15290 -194: ok 15291 -194: ok 15292 -194: ok 15293 -194: ok 15294 -194: ok 15295 -194: ok 15296 -194: ok 15297 -194: ok 15298 -194: ok 15299 -194: ok 15300 -194: ok 15301 -194: ok 15302 -194: ok 15303 -194: ok 15304 -194: ok 15305 -194: ok 15306 -194: ok 15307 -194: ok 15308 -194: ok 15309 -194: ok 15310 -194: ok 15311 -194: ok 15312 -194: ok 15313 -194: ok 15314 -194: ok 15315 -194: ok 15316 -194: ok 15317 -194: ok 15318 -194: ok 15319 -194: ok 15320 -194: ok 15321 -194: ok 15322 -194: ok 15323 -194: ok 15324 -194: ok 15325 -194: ok 15326 -194: ok 15327 -194: ok 15328 -194: ok 15329 -194: ok 15330 -194: ok 15331 -194: ok 15332 -194: ok 15333 -194: ok 15334 -194: ok 15335 -194: ok 15336 -194: ok 15337 -194: ok 15338 -194: ok 15339 -194: ok 15340 -194: ok 15341 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15408 -194: ok 15409 -194: ok 15410 -194: ok 15411 -194: ok 15412 -194: ok 15413 -194: ok 15414 -194: ok 15415 -194: ok 15416 -194: ok 15417 -194: ok 15418 -194: ok 15419 -194: ok 15420 -194: ok 15421 -194: ok 15422 -194: ok 15423 -194: ok 15424 -194: ok 15425 -194: ok 15426 -194: ok 15427 -194: ok 15428 -194: ok 15429 -194: ok 15430 -194: ok 15431 -194: ok 15432 -194: ok 15433 -194: ok 15434 -194: ok 15435 -194: ok 15436 -194: ok 15437 -194: ok 15438 -194: ok 15439 -194: ok 15440 -194: ok 15441 -194: ok 15442 -194: ok 15443 -194: ok 15444 -194: ok 15445 -194: ok 15446 -194: ok 15447 -194: ok 15448 -194: ok 15449 -194: ok 15450 -194: ok 15451 -194: ok 15452 -194: ok 15453 -194: ok 15454 -194: ok 15455 -194: ok 15456 -194: ok 15457 -194: ok 15458 -194: ok 15459 -194: ok 15460 -194: ok 15461 -194: ok 15462 -194: ok 15463 -194: ok 15464 -194: ok 15465 -194: ok 15466 -194: ok 15467 -194: ok 15468 -194: ok 15469 -194: ok 15470 -194: ok 15471 -194: ok 15472 -194: ok 15473 -194: ok 15474 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15674 -194: ok 15675 -194: ok 15676 -194: ok 15677 -194: ok 15678 -194: ok 15679 -194: ok 15680 -194: ok 15681 -194: ok 15682 -194: ok 15683 -194: ok 15684 -194: ok 15685 -194: ok 15686 -194: ok 15687 -194: ok 15688 -194: ok 15689 -194: ok 15690 -194: ok 15691 -194: ok 15692 -194: ok 15693 -194: ok 15694 -194: ok 15695 -194: ok 15696 -194: ok 15697 -194: ok 15698 -194: ok 15699 -194: ok 15700 -194: ok 15701 -194: ok 15702 -194: ok 15703 -194: ok 15704 -194: ok 15705 -194: ok 15706 -194: ok 15707 -194: ok 15708 -194: ok 15709 -194: ok 15710 -194: ok 15711 -194: ok 15712 -194: ok 15713 -194: ok 15714 -194: ok 15715 -194: ok 15716 -194: ok 15717 -194: ok 15718 -194: ok 15719 -194: ok 15720 -194: ok 15721 -194: ok 15722 -194: ok 15723 -194: ok 15724 -194: ok 15725 -194: ok 15726 -194: ok 15727 -194: ok 15728 -194: ok 15729 -194: ok 15730 -194: ok 15731 -194: ok 15732 -194: ok 15733 -194: ok 15734 -194: ok 15735 -194: ok 15736 -194: ok 15737 -194: ok 15738 -194: ok 15739 -194: ok 15740 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15807 -194: ok 15808 -194: ok 15809 -194: ok 15810 -194: ok 15811 -194: ok 15812 -194: ok 15813 -194: ok 15814 -194: ok 15815 -194: ok 15816 -194: ok 15817 -194: ok 15818 -194: ok 15819 -194: ok 15820 -194: ok 15821 -194: ok 15822 -194: ok 15823 -194: ok 15824 -194: ok 15825 -194: ok 15826 -194: ok 15827 -194: ok 15828 -194: ok 15829 -194: ok 15830 -194: ok 15831 -194: ok 15832 -194: ok 15833 -194: ok 15834 -194: ok 15835 -194: ok 15836 -194: ok 15837 -194: ok 15838 -194: ok 15839 -194: ok 15840 -194: ok 15841 -194: ok 15842 -194: ok 15843 -194: ok 15844 -194: ok 15845 -194: ok 15846 -194: ok 15847 -194: ok 15848 -194: ok 15849 -194: ok 15850 -194: ok 15851 -194: ok 15852 -194: ok 15853 -194: ok 15854 -194: ok 15855 -194: ok 15856 -194: ok 15857 -194: ok 15858 -194: ok 15859 -194: ok 15860 -194: ok 15861 -194: ok 15862 -194: ok 15863 -194: ok 15864 -194: ok 15865 -194: ok 15866 -194: ok 15867 -194: ok 15868 -194: ok 15869 -194: ok 15870 -194: ok 15871 -194: ok 15872 -194: ok 15873 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15940 -194: ok 15941 -194: ok 15942 -194: ok 15943 -194: ok 15944 -194: ok 15945 -194: ok 15946 -194: ok 15947 -194: ok 15948 -194: ok 15949 -194: ok 15950 -194: ok 15951 -194: ok 15952 -194: ok 15953 -194: ok 15954 -194: ok 15955 -194: ok 15956 -194: ok 15957 -194: ok 15958 -194: ok 15959 -194: ok 15960 -194: ok 15961 -194: ok 15962 -194: ok 15963 -194: ok 15964 -194: ok 15965 -194: ok 15966 -194: ok 15967 -194: ok 15968 -194: ok 15969 -194: ok 15970 -194: ok 15971 -194: ok 15972 -194: ok 15973 -194: ok 15974 -194: ok 15975 -194: ok 15976 -194: ok 15977 -194: ok 15978 -194: ok 15979 -194: ok 15980 -194: ok 15981 -194: ok 15982 -194: ok 15983 -194: ok 15984 -194: ok 15985 -194: ok 15986 -194: ok 15987 -194: ok 15988 -194: ok 15989 -194: ok 15990 -194: ok 15991 -194: ok 15992 -194: ok 15993 -194: ok 15994 -194: ok 15995 -194: ok 15996 -194: ok 15997 -194: ok 15998 -194: ok 15999 -194: ok 16000 -194: ok 16001 -194: ok 16002 -194: ok 16003 -194: ok 16004 -194: ok 16005 -194: ok 16006 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16073 -194: ok 16074 -194: ok 16075 -194: ok 16076 -194: ok 16077 -194: ok 16078 -194: ok 16079 -194: ok 16080 -194: ok 16081 -194: ok 16082 -194: ok 16083 -194: ok 16084 -194: ok 16085 -194: ok 16086 -194: ok 16087 -194: ok 16088 -194: ok 16089 -194: ok 16090 -194: ok 16091 -194: ok 16092 -194: ok 16093 -194: ok 16094 -194: ok 16095 -194: ok 16096 -194: ok 16097 -194: ok 16098 -194: ok 16099 -194: ok 16100 -194: ok 16101 -194: ok 16102 -194: ok 16103 -194: ok 16104 -194: ok 16105 -194: ok 16106 -194: ok 16107 -194: ok 16108 -194: ok 16109 -194: ok 16110 -194: ok 16111 -194: ok 16112 -194: ok 16113 -194: ok 16114 -194: ok 16115 -194: ok 16116 -194: ok 16117 -194: ok 16118 -194: ok 16119 -194: ok 16120 -194: ok 16121 -194: ok 16122 -194: ok 16123 -194: ok 16124 -194: ok 16125 -194: ok 16126 -194: ok 16127 -194: ok 16128 -194: ok 16129 -194: ok 16130 -194: ok 16131 -194: ok 16132 -194: ok 16133 -194: ok 16134 -194: ok 16135 -194: ok 16136 -194: ok 16137 -194: ok 16138 -194: ok 16139 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16206 -194: ok 16207 -194: ok 16208 -194: ok 16209 -194: ok 16210 -194: ok 16211 -194: ok 16212 -194: ok 16213 -194: ok 16214 -194: ok 16215 -194: ok 16216 -194: ok 16217 -194: ok 16218 -194: ok 16219 -194: ok 16220 -194: ok 16221 -194: ok 16222 -194: ok 16223 -194: ok 16224 -194: ok 16225 -194: ok 16226 -194: ok 16227 -194: ok 16228 -194: ok 16229 -194: ok 16230 -194: ok 16231 -194: ok 16232 -194: ok 16233 -194: ok 16234 -194: ok 16235 -194: ok 16236 -194: ok 16237 -194: ok 16238 -194: ok 16239 -194: ok 16240 -194: ok 16241 -194: ok 16242 -194: ok 16243 -194: ok 16244 -194: ok 16245 -194: ok 16246 -194: ok 16247 -194: ok 16248 -194: ok 16249 -194: ok 16250 -194: ok 16251 -194: ok 16252 -194: ok 16253 -194: ok 16254 -194: ok 16255 -194: ok 16256 -194: ok 16257 -194: ok 16258 -194: ok 16259 -194: ok 16260 -194: ok 16261 -194: ok 16262 -194: ok 16263 -194: ok 16264 -194: ok 16265 -194: ok 16266 -194: ok 16267 -194: ok 16268 -194: ok 16269 -194: ok 16270 -194: ok 16271 -194: ok 16272 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16871 -194: ok 16872 -194: ok 16873 -194: ok 16874 -194: ok 16875 -194: ok 16876 -194: ok 16877 -194: ok 16878 -194: ok 16879 -194: ok 16880 -194: ok 16881 -194: ok 16882 -194: ok 16883 -194: ok 16884 -194: ok 16885 -194: ok 16886 -194: ok 16887 -194: ok 16888 -194: ok 16889 -194: ok 16890 -194: ok 16891 -194: ok 16892 -194: ok 16893 -194: ok 16894 -194: ok 16895 -194: ok 16896 -194: ok 16897 -194: ok 16898 -194: ok 16899 -194: ok 16900 -194: ok 16901 -194: ok 16902 -194: ok 16903 -194: ok 16904 -194: ok 16905 -194: ok 16906 -194: ok 16907 -194: ok 16908 -194: ok 16909 -194: ok 16910 -194: ok 16911 -194: ok 16912 -194: ok 16913 -194: ok 16914 -194: ok 16915 -194: ok 16916 -194: ok 16917 -194: ok 16918 -194: ok 16919 -194: ok 16920 -194: ok 16921 -194: ok 16922 -194: ok 16923 -194: ok 16924 -194: ok 16925 -194: ok 16926 -194: ok 16927 -194: ok 16928 -194: ok 16929 -194: ok 16930 -194: ok 16931 -194: ok 16932 -194: ok 16933 -194: ok 16934 -194: ok 16935 -194: ok 16936 -194: ok 16937 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17004 -194: ok 17005 -194: ok 17006 -194: ok 17007 -194: ok 17008 -194: ok 17009 -194: ok 17010 -194: ok 17011 -194: ok 17012 -194: ok 17013 -194: ok 17014 -194: ok 17015 -194: ok 17016 -194: ok 17017 -194: ok 17018 -194: ok 17019 -194: ok 17020 -194: ok 17021 -194: ok 17022 -194: ok 17023 -194: ok 17024 -194: ok 17025 -194: ok 17026 -194: ok 17027 -194: ok 17028 -194: ok 17029 -194: ok 17030 -194: ok 17031 -194: ok 17032 -194: ok 17033 -194: ok 17034 -194: ok 17035 -194: ok 17036 -194: ok 17037 -194: ok 17038 -194: ok 17039 -194: ok 17040 -194: ok 17041 -194: ok 17042 -194: ok 17043 -194: ok 17044 -194: ok 17045 -194: ok 17046 -194: ok 17047 -194: ok 17048 -194: ok 17049 -194: ok 17050 -194: ok 17051 -194: ok 17052 -194: ok 17053 -194: ok 17054 -194: ok 17055 -194: ok 17056 -194: ok 17057 -194: ok 17058 -194: ok 17059 -194: ok 17060 -194: ok 17061 -194: ok 17062 -194: ok 17063 -194: ok 17064 -194: ok 17065 -194: ok 17066 -194: ok 17067 -194: ok 17068 -194: ok 17069 -194: ok 17070 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17137 -194: ok 17138 -194: ok 17139 -194: ok 17140 -194: ok 17141 -194: ok 17142 -194: ok 17143 -194: ok 17144 -194: ok 17145 -194: ok 17146 -194: ok 17147 -194: ok 17148 -194: ok 17149 -194: ok 17150 -194: ok 17151 -194: ok 17152 -194: ok 17153 -194: ok 17154 -194: ok 17155 -194: ok 17156 -194: ok 17157 -194: ok 17158 -194: ok 17159 -194: ok 17160 -194: ok 17161 -194: ok 17162 -194: ok 17163 -194: ok 17164 -194: ok 17165 -194: ok 17166 -194: ok 17167 -194: ok 17168 -194: ok 17169 -194: ok 17170 -194: ok 17171 -194: ok 17172 -194: ok 17173 -194: ok 17174 -194: ok 17175 -194: ok 17176 -194: ok 17177 -194: ok 17178 -194: ok 17179 -194: ok 17180 -194: ok 17181 -194: ok 17182 -194: ok 17183 -194: ok 17184 -194: ok 17185 -194: ok 17186 -194: ok 17187 -194: ok 17188 -194: ok 17189 -194: ok 17190 -194: ok 17191 -194: ok 17192 -194: ok 17193 -194: ok 17194 -194: ok 17195 -194: ok 17196 -194: ok 17197 -194: ok 17198 -194: ok 17199 -194: ok 17200 -194: ok 17201 -194: ok 17202 -194: ok 17203 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17270 -194: ok 17271 -194: ok 17272 -194: ok 17273 -194: ok 17274 -194: ok 17275 -194: ok 17276 -194: ok 17277 -194: ok 17278 -194: ok 17279 -194: ok 17280 -194: ok 17281 -194: ok 17282 -194: ok 17283 -194: ok 17284 -194: ok 17285 -194: ok 17286 -194: ok 17287 -194: ok 17288 -194: ok 17289 -194: ok 17290 -194: ok 17291 -194: ok 17292 -194: ok 17293 -194: ok 17294 -194: ok 17295 -194: ok 17296 -194: ok 17297 -194: ok 17298 -194: ok 17299 -194: ok 17300 -194: ok 17301 -194: ok 17302 -194: ok 17303 -194: ok 17304 -194: ok 17305 -194: ok 17306 -194: ok 17307 -194: ok 17308 -194: ok 17309 -194: ok 17310 -194: ok 17311 -194: ok 17312 -194: ok 17313 -194: ok 17314 -194: ok 17315 -194: ok 17316 -194: ok 17317 -194: ok 17318 -194: ok 17319 -194: ok 17320 -194: ok 17321 -194: ok 17322 -194: ok 17323 -194: ok 17324 -194: ok 17325 -194: ok 17326 -194: ok 17327 -194: ok 17328 -194: ok 17329 -194: ok 17330 -194: ok 17331 -194: ok 17332 -194: ok 17333 -194: ok 17334 -194: ok 17335 -194: ok 17336 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17403 -194: ok 17404 -194: ok 17405 -194: ok 17406 -194: ok 17407 -194: ok 17408 -194: ok 17409 -194: ok 17410 -194: ok 17411 -194: ok 17412 -194: ok 17413 -194: ok 17414 -194: ok 17415 -194: ok 17416 -194: ok 17417 -194: ok 17418 -194: ok 17419 -194: ok 17420 -194: ok 17421 -194: ok 17422 -194: ok 17423 -194: ok 17424 -194: ok 17425 -194: ok 17426 -194: ok 17427 -194: ok 17428 -194: ok 17429 -194: ok 17430 -194: ok 17431 -194: ok 17432 -194: ok 17433 -194: ok 17434 -194: ok 17435 -194: ok 17436 -194: ok 17437 -194: ok 17438 -194: ok 17439 -194: ok 17440 -194: ok 17441 -194: ok 17442 -194: ok 17443 -194: ok 17444 -194: ok 17445 -194: ok 17446 -194: ok 17447 -194: ok 17448 -194: ok 17449 -194: ok 17450 -194: ok 17451 -194: ok 17452 -194: ok 17453 -194: ok 17454 -194: ok 17455 -194: ok 17456 -194: ok 17457 -194: ok 17458 -194: ok 17459 -194: ok 17460 -194: ok 17461 -194: ok 17462 -194: ok 17463 -194: ok 17464 -194: ok 17465 -194: ok 17466 -194: ok 17467 -194: ok 17468 -194: ok 17469 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17536 -194: ok 17537 -194: ok 17538 -194: ok 17539 -194: ok 17540 -194: ok 17541 -194: ok 17542 -194: ok 17543 -194: ok 17544 -194: ok 17545 -194: ok 17546 -194: ok 17547 -194: ok 17548 -194: ok 17549 -194: ok 17550 -194: ok 17551 -194: ok 17552 -194: ok 17553 -194: ok 17554 -194: ok 17555 -194: ok 17556 -194: ok 17557 -194: ok 17558 -194: ok 17559 -194: ok 17560 -194: ok 17561 -194: ok 17562 -194: ok 17563 -194: ok 17564 -194: ok 17565 -194: ok 17566 -194: ok 17567 -194: ok 17568 -194: ok 17569 -194: ok 17570 -194: ok 17571 -194: ok 17572 -194: ok 17573 -194: ok 17574 -194: ok 17575 -194: ok 17576 -194: ok 17577 -194: ok 17578 -194: ok 17579 -194: ok 17580 -194: ok 17581 -194: ok 17582 -194: ok 17583 -194: ok 17584 -194: ok 17585 -194: ok 17586 -194: ok 17587 -194: ok 17588 -194: ok 17589 -194: ok 17590 -194: ok 17591 -194: ok 17592 -194: ok 17593 -194: ok 17594 -194: ok 17595 -194: ok 17596 -194: ok 17597 -194: ok 17598 -194: ok 17599 -194: ok 17600 -194: ok 17601 -194: ok 17602 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17669 -194: ok 17670 -194: ok 17671 -194: ok 17672 -194: ok 17673 -194: ok 17674 -194: ok 17675 -194: ok 17676 -194: ok 17677 -194: ok 17678 -194: ok 17679 -194: ok 17680 -194: ok 17681 -194: ok 17682 -194: ok 17683 -194: ok 17684 -194: ok 17685 -194: ok 17686 -194: ok 17687 -194: ok 17688 -194: ok 17689 -194: ok 17690 -194: ok 17691 -194: ok 17692 -194: ok 17693 -194: ok 17694 -194: ok 17695 -194: ok 17696 -194: ok 17697 -194: ok 17698 -194: ok 17699 -194: ok 17700 -194: ok 17701 -194: ok 17702 -194: ok 17703 -194: ok 17704 -194: ok 17705 -194: ok 17706 -194: ok 17707 -194: ok 17708 -194: ok 17709 -194: ok 17710 -194: ok 17711 -194: ok 17712 -194: ok 17713 -194: ok 17714 -194: ok 17715 -194: ok 17716 -194: ok 17717 -194: ok 17718 -194: ok 17719 -194: ok 17720 -194: ok 17721 -194: ok 17722 -194: ok 17723 -194: ok 17724 -194: ok 17725 -194: ok 17726 -194: ok 17727 -194: ok 17728 -194: ok 17729 -194: ok 17730 -194: ok 17731 -194: ok 17732 -194: ok 17733 -194: ok 17734 -194: ok 17735 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17802 -194: ok 17803 -194: ok 17804 -194: ok 17805 -194: ok 17806 -194: ok 17807 -194: ok 17808 -194: ok 17809 -194: ok 17810 -194: ok 17811 -194: ok 17812 -194: ok 17813 -194: ok 17814 -194: ok 17815 -194: ok 17816 -194: ok 17817 -194: ok 17818 -194: ok 17819 -194: ok 17820 -194: ok 17821 -194: ok 17822 -194: ok 17823 -194: ok 17824 -194: ok 17825 -194: ok 17826 -194: ok 17827 -194: ok 17828 -194: ok 17829 -194: ok 17830 -194: ok 17831 -194: ok 17832 -194: ok 17833 -194: ok 17834 -194: ok 17835 -194: ok 17836 -194: ok 17837 -194: ok 17838 -194: ok 17839 -194: ok 17840 -194: ok 17841 -194: ok 17842 -194: ok 17843 -194: ok 17844 -194: ok 17845 -194: ok 17846 -194: ok 17847 -194: ok 17848 -194: ok 17849 -194: ok 17850 -194: ok 17851 -194: ok 17852 -194: ok 17853 -194: ok 17854 -194: ok 17855 -194: ok 17856 -194: ok 17857 -194: ok 17858 -194: ok 17859 -194: ok 17860 -194: ok 17861 -194: ok 17862 -194: ok 17863 -194: ok 17864 -194: ok 17865 -194: ok 17866 -194: ok 17867 -194: ok 17868 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17935 -194: ok 17936 -194: ok 17937 -194: ok 17938 -194: ok 17939 -194: ok 17940 -194: ok 17941 -194: ok 17942 -194: ok 17943 -194: ok 17944 -194: ok 17945 -194: ok 17946 -194: ok 17947 -194: ok 17948 -194: ok 17949 -194: ok 17950 -194: ok 17951 -194: ok 17952 -194: ok 17953 -194: ok 17954 -194: ok 17955 -194: ok 17956 -194: ok 17957 -194: ok 17958 -194: ok 17959 -194: ok 17960 -194: ok 17961 -194: ok 17962 -194: ok 17963 -194: ok 17964 -194: ok 17965 -194: ok 17966 -194: ok 17967 -194: ok 17968 -194: ok 17969 -194: ok 17970 -194: ok 17971 -194: ok 17972 -194: ok 17973 -194: ok 17974 -194: ok 17975 -194: ok 17976 -194: ok 17977 -194: ok 17978 -194: ok 17979 -194: ok 17980 -194: ok 17981 -194: ok 17982 -194: ok 17983 -194: ok 17984 -194: ok 17985 -194: ok 17986 -194: ok 17987 -194: ok 17988 -194: ok 17989 -194: ok 17990 -194: ok 17991 -194: ok 17992 -194: ok 17993 -194: ok 17994 -194: ok 17995 -194: ok 17996 -194: ok 17997 -194: ok 17998 -194: ok 17999 -194: ok 18000 -194: ok 18001 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18068 -194: ok 18069 -194: ok 18070 -194: ok 18071 -194: ok 18072 -194: ok 18073 -194: ok 18074 -194: ok 18075 -194: ok 18076 -194: ok 18077 -194: ok 18078 -194: ok 18079 -194: ok 18080 -194: ok 18081 -194: ok 18082 -194: ok 18083 -194: ok 18084 -194: ok 18085 -194: ok 18086 -194: ok 18087 -194: ok 18088 -194: ok 18089 -194: ok 18090 -194: ok 18091 -194: ok 18092 -194: ok 18093 -194: ok 18094 -194: ok 18095 -194: ok 18096 -194: ok 18097 -194: ok 18098 -194: ok 18099 -194: ok 18100 -194: ok 18101 -194: ok 18102 -194: ok 18103 -194: ok 18104 -194: ok 18105 -194: ok 18106 -194: ok 18107 -194: ok 18108 -194: ok 18109 -194: ok 18110 -194: ok 18111 -194: ok 18112 -194: ok 18113 -194: ok 18114 -194: ok 18115 -194: ok 18116 -194: ok 18117 -194: ok 18118 -194: ok 18119 -194: ok 18120 -194: ok 18121 -194: ok 18122 -194: ok 18123 -194: ok 18124 -194: ok 18125 -194: ok 18126 -194: ok 18127 -194: ok 18128 -194: ok 18129 -194: ok 18130 -194: ok 18131 -194: ok 18132 -194: ok 18133 -194: ok 18134 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18201 -194: ok 18202 -194: ok 18203 -194: ok 18204 -194: ok 18205 -194: ok 18206 -194: ok 18207 -194: ok 18208 -194: ok 18209 -194: ok 18210 -194: ok 18211 -194: ok 18212 -194: ok 18213 -194: ok 18214 -194: ok 18215 -194: ok 18216 -194: ok 18217 -194: ok 18218 -194: ok 18219 -194: ok 18220 -194: ok 18221 -194: ok 18222 -194: ok 18223 -194: ok 18224 -194: ok 18225 -194: ok 18226 -194: ok 18227 -194: ok 18228 -194: ok 18229 -194: ok 18230 -194: ok 18231 -194: ok 18232 -194: ok 18233 -194: ok 18234 -194: ok 18235 -194: ok 18236 -194: ok 18237 -194: ok 18238 -194: ok 18239 -194: ok 18240 -194: ok 18241 -194: ok 18242 -194: ok 18243 -194: ok 18244 -194: ok 18245 -194: ok 18246 -194: ok 18247 -194: ok 18248 -194: ok 18249 -194: ok 18250 -194: ok 18251 -194: ok 18252 -194: ok 18253 -194: ok 18254 -194: ok 18255 -194: ok 18256 -194: ok 18257 -194: ok 18258 -194: ok 18259 -194: ok 18260 -194: ok 18261 -194: ok 18262 -194: ok 18263 -194: ok 18264 -194: ok 18265 -194: ok 18266 -194: ok 18267 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18334 -194: ok 18335 -194: ok 18336 -194: ok 18337 -194: ok 18338 -194: ok 18339 -194: ok 18340 -194: ok 18341 -194: ok 18342 -194: ok 18343 -194: ok 18344 -194: ok 18345 -194: ok 18346 -194: ok 18347 -194: ok 18348 -194: ok 18349 -194: ok 18350 -194: ok 18351 -194: ok 18352 -194: ok 18353 -194: ok 18354 -194: ok 18355 -194: ok 18356 -194: ok 18357 -194: ok 18358 -194: ok 18359 -194: ok 18360 -194: ok 18361 -194: ok 18362 -194: ok 18363 -194: ok 18364 -194: ok 18365 -194: ok 18366 -194: ok 18367 -194: ok 18368 -194: ok 18369 -194: ok 18370 -194: ok 18371 -194: ok 18372 -194: ok 18373 -194: ok 18374 -194: ok 18375 -194: ok 18376 -194: ok 18377 -194: ok 18378 -194: ok 18379 -194: ok 18380 -194: ok 18381 -194: ok 18382 -194: ok 18383 -194: ok 18384 -194: ok 18385 -194: ok 18386 -194: ok 18387 -194: ok 18388 -194: ok 18389 -194: ok 18390 -194: ok 18391 -194: ok 18392 -194: ok 18393 -194: ok 18394 -194: ok 18395 -194: ok 18396 -194: ok 18397 -194: ok 18398 -194: ok 18399 -194: ok 18400 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18467 -194: ok 18468 -194: ok 18469 -194: ok 18470 -194: ok 18471 -194: ok 18472 -194: ok 18473 -194: ok 18474 -194: ok 18475 -194: ok 18476 -194: ok 18477 -194: ok 18478 -194: ok 18479 -194: ok 18480 -194: ok 18481 -194: ok 18482 -194: ok 18483 -194: ok 18484 -194: ok 18485 -194: ok 18486 -194: ok 18487 -194: ok 18488 -194: ok 18489 -194: ok 18490 -194: ok 18491 -194: ok 18492 -194: ok 18493 -194: ok 18494 -194: ok 18495 -194: ok 18496 -194: ok 18497 -194: ok 18498 -194: ok 18499 -194: ok 18500 -194: ok 18501 -194: ok 18502 -194: ok 18503 -194: ok 18504 -194: ok 18505 -194: ok 18506 -194: ok 18507 -194: ok 18508 -194: ok 18509 -194: ok 18510 -194: ok 18511 -194: ok 18512 -194: ok 18513 -194: ok 18514 -194: ok 18515 -194: ok 18516 -194: ok 18517 -194: ok 18518 -194: ok 18519 -194: ok 18520 -194: ok 18521 -194: ok 18522 -194: ok 18523 -194: ok 18524 -194: ok 18525 -194: ok 18526 -194: ok 18527 -194: ok 18528 -194: ok 18529 -194: ok 18530 -194: ok 18531 -194: ok 18532 -194: ok 18533 -194: ok 18534 -194: ok 18535 -194: ok 18536 -194: ok 18537 -194: ok 18538 -194: ok 18539 -194: ok 18540 -194: ok 18541 -194: ok 18542 -194: ok 18543 -194: ok 18544 -194: ok 18545 -194: ok 18546 -194: ok 18547 -194: ok 18548 -194: ok 18549 -194: ok 18550 -194: ok 18551 -194: ok 18552 -194: ok 18553 -194: ok 18554 -194: ok 18555 -194: ok 18556 -194: ok 18557 -194: ok 18558 -194: ok 18559 -194: ok 18560 -194: ok 18561 -194: ok 18562 -194: ok 18563 -194: ok 18564 -194: ok 18565 -194: ok 18566 -194: ok 18567 -194: ok 18568 -194: ok 18569 -194: ok 18570 -194: ok 18571 -194: ok 18572 -194: ok 18573 -194: ok 18574 -194: ok 18575 -194: ok 18576 -194: ok 18577 -194: ok 18578 -194: ok 18579 -194: ok 18580 -194: ok 18581 -194: ok 18582 -194: ok 18583 -194: ok 18584 -194: ok 18585 -194: ok 18586 -194: ok 18587 -194: ok 18588 -194: ok 18589 -194: ok 18590 -194: ok 18591 -194: ok 18592 -194: ok 18593 -194: ok 18594 -194: ok 18595 -194: ok 18596 -194: ok 18597 -194: ok 18598 -194: ok 18599 -194: ok 18600 -194: ok 18601 -194: ok 18602 -194: ok 18603 -194: ok 18604 -194: ok 18605 -194: ok 18606 -194: ok 18607 -194: ok 18608 -194: ok 18609 -194: ok 18610 -194: ok 18611 -194: ok 18612 -194: ok 18613 -194: ok 18614 -194: ok 18615 -194: ok 18616 -194: ok 18617 -194: ok 18618 -194: ok 18619 -194: ok 18620 -194: ok 18621 -194: ok 18622 -194: ok 18623 -194: ok 18624 -194: ok 18625 -194: ok 18626 -194: ok 18627 -194: ok 18628 -194: ok 18629 -194: ok 18630 -194: ok 18631 -194: ok 18632 -194: ok 18633 -194: ok 18634 -194: ok 18635 -194: ok 18636 -194: ok 18637 -194: ok 18638 -194: ok 18639 -194: ok 18640 -194: ok 18641 -194: ok 18642 -194: ok 18643 -194: ok 18644 -194: ok 18645 -194: ok 18646 -194: ok 18647 -194: ok 18648 -194: ok 18649 -194: ok 18650 -194: ok 18651 -194: ok 18652 -194: ok 18653 -194: ok 18654 -194: ok 18655 -194: ok 18656 -194: ok 18657 -194: ok 18658 -194: ok 18659 -194: ok 18660 -194: ok 18661 -194: ok 18662 -194: ok 18663 -194: ok 18664 -194: ok 18665 -194: ok 18666 -194: ok 18667 -194: ok 18668 -194: ok 18669 -194: ok 18670 -194: ok 18671 -194: ok 18672 -194: ok 18673 -194: ok 18674 -194: ok 18675 -194: ok 18676 -194: ok 18677 -194: ok 18678 -194: ok 18679 -194: ok 18680 -194: ok 18681 -194: ok 18682 -194: ok 18683 -194: ok 18684 -194: ok 18685 -194: ok 18686 -194: ok 18687 -194: ok 18688 -194: ok 18689 -194: ok 18690 -194: ok 18691 -194: ok 18692 -194: ok 18693 -194: ok 18694 -194: ok 18695 -194: ok 18696 -194: ok 18697 -194: ok 18698 -194: ok 18699 -194: ok 18700 -194: ok 18701 -194: ok 18702 -194: ok 18703 -194: ok 18704 -194: ok 18705 -194: ok 18706 -194: ok 18707 -194: ok 18708 -194: ok 18709 -194: ok 18710 -194: ok 18711 -194: ok 18712 -194: ok 18713 -194: ok 18714 -194: ok 18715 -194: ok 18716 -194: ok 18717 -194: ok 18718 -194: ok 18719 -194: ok 18720 -194: ok 18721 -194: ok 18722 -194: ok 18723 -194: ok 18724 -194: ok 18725 -194: ok 18726 -194: ok 18727 -194: ok 18728 -194: ok 18729 -194: ok 18730 -194: ok 18731 -194: ok 18732 -194: ok 18733 -194: ok 18734 -194: ok 18735 -194: ok 18736 -194: ok 18737 -194: ok 18738 -194: ok 18739 -194: ok 18740 -194: ok 18741 -194: ok 18742 -194: ok 18743 -194: ok 18744 -194: ok 18745 -194: ok 18746 -194: ok 18747 -194: ok 18748 -194: ok 18749 -194: ok 18750 -194: ok 18751 -194: ok 18752 -194: ok 18753 -194: ok 18754 -194: ok 18755 -194: ok 18756 -194: ok 18757 -194: ok 18758 -194: ok 18759 -194: ok 18760 -194: ok 18761 -194: ok 18762 -194: ok 18763 -194: ok 18764 -194: ok 18765 -194: ok 18766 -194: ok 18767 -194: ok 18768 -194: ok 18769 -194: ok 18770 -194: ok 18771 -194: ok 18772 -194: ok 18773 -194: ok 18774 -194: ok 18775 -194: ok 18776 -194: ok 18777 -194: ok 18778 -194: ok 18779 -194: ok 18780 -194: ok 18781 -194: ok 18782 -194: ok 18783 -194: ok 18784 -194: ok 18785 -194: ok 18786 -194: ok 18787 -194: ok 18788 -194: ok 18789 -194: ok 18790 -194: ok 18791 -194: ok 18792 -194: ok 18793 -194: ok 18794 -194: ok 18795 -194: ok 18796 -194: ok 18797 -194: ok 18798 -194: ok 18799 -194: ok 18800 -194: ok 18801 -194: ok 18802 -194: ok 18803 -194: ok 18804 -194: ok 18805 -194: ok 18806 -194: ok 18807 -194: ok 18808 -194: ok 18809 -194: ok 18810 -194: ok 18811 -194: ok 18812 -194: ok 18813 -194: ok 18814 -194: ok 18815 -194: ok 18816 -194: ok 18817 -194: ok 18818 -194: ok 18819 -194: ok 18820 -194: ok 18821 -194: ok 18822 -194: ok 18823 -194: ok 18824 -194: ok 18825 -194: ok 18826 -194: ok 18827 -194: ok 18828 -194: ok 18829 -194: ok 18830 -194: ok 18831 -194: ok 18832 -194: ok 18833 -194: ok 18834 -194: ok 18835 -194: ok 18836 -194: ok 18837 -194: ok 18838 -194: ok 18839 -194: ok 18840 -194: ok 18841 -194: ok 18842 -194: ok 18843 -194: ok 18844 -194: ok 18845 -194: ok 18846 -194: ok 18847 -194: ok 18848 -194: ok 18849 -194: ok 18850 -194: ok 18851 -194: ok 18852 -194: ok 18853 -194: ok 18854 -194: ok 18855 -194: ok 18856 -194: ok 18857 -194: ok 18858 -194: ok 18859 -194: ok 18860 -194: ok 18861 -194: ok 18862 -194: ok 18863 -194: ok 18864 -194: ok 18865 -194: ok 18866 -194: ok 18867 -194: ok 18868 -194: ok 18869 -194: ok 18870 -194: ok 18871 -194: ok 18872 -194: ok 18873 -194: ok 18874 -194: ok 18875 -194: ok 18876 -194: ok 18877 -194: ok 18878 -194: ok 18879 -194: ok 18880 -194: ok 18881 -194: ok 18882 -194: ok 18883 -194: ok 18884 -194: ok 18885 -194: ok 18886 -194: ok 18887 -194: ok 18888 -194: ok 18889 -194: ok 18890 -194: ok 18891 -194: ok 18892 -194: ok 18893 -194: ok 18894 -194: ok 18895 -194: ok 18896 -194: ok 18897 -194: ok 18898 -194: ok 18899 -194: ok 18900 -194: ok 18901 -194: ok 18902 -194: ok 18903 -194: ok 18904 -194: ok 18905 -194: ok 18906 -194: ok 18907 -194: ok 18908 -194: ok 18909 -194: ok 18910 -194: ok 18911 -194: ok 18912 -194: ok 18913 -194: ok 18914 -194: ok 18915 -194: ok 18916 -194: ok 18917 -194: ok 18918 -194: ok 18919 -194: ok 18920 -194: ok 18921 -194: ok 18922 -194: ok 18923 -194: ok 18924 -194: ok 18925 -194: ok 18926 -194: ok 18927 -194: ok 18928 -194: ok 18929 -194: ok 18930 -194: ok 18931 -194: ok 18932 -194: ok 18933 -194: ok 18934 -194: ok 18935 -194: ok 18936 -194: ok 18937 -194: ok 18938 -194: ok 18939 -194: ok 18940 -194: ok 18941 -194: ok 18942 -194: ok 18943 -194: ok 18944 -194: ok 18945 -194: ok 18946 -194: ok 18947 -194: ok 18948 -194: ok 18949 -194: ok 18950 -194: ok 18951 -194: ok 18952 -194: ok 18953 -194: ok 18954 -194: ok 18955 -194: ok 18956 -194: ok 18957 -194: ok 18958 -194: ok 18959 -194: ok 18960 -194: ok 18961 -194: ok 18962 -194: ok 18963 -194: ok 18964 -194: ok 18965 -194: ok 18966 -194: ok 18967 -194: ok 18968 -194: ok 18969 -194: ok 18970 -194: ok 18971 -194: ok 18972 -194: ok 18973 -194: ok 18974 -194: ok 18975 -194: ok 18976 -194: ok 18977 -194: ok 18978 -194: ok 18979 -194: ok 18980 -194: ok 18981 -194: ok 18982 -194: ok 18983 -194: ok 18984 -194: ok 18985 -194: ok 18986 -194: ok 18987 -194: ok 18988 -194: ok 18989 -194: ok 18990 -194: ok 18991 -194: ok 18992 -194: ok 18993 -194: ok 18994 -194: ok 18995 -194: ok 18996 -194: ok 18997 -194: ok 18998 -194: ok 18999 -194: ok 19000 -194: ok 19001 -194: ok 19002 -194: ok 19003 -194: ok 19004 -194: ok 19005 -194: ok 19006 -194: ok 19007 -194: ok 19008 -194: ok 19009 -194: ok 19010 -194: ok 19011 -194: ok 19012 -194: ok 19013 -194: ok 19014 -194: ok 19015 -194: ok 19016 -194: ok 19017 -194: ok 19018 -194: ok 19019 -194: ok 19020 -194: ok 19021 -194: ok 19022 -194: ok 19023 -194: ok 19024 -194: ok 19025 -194: ok 19026 -194: ok 19027 -194: ok 19028 -194: ok 19029 -194: ok 19030 -194: ok 19031 -194: ok 19032 -194: ok 19033 -194: ok 19034 -194: ok 19035 -194: ok 19036 -194: ok 19037 -194: ok 19038 -194: ok 19039 -194: ok 19040 -194: ok 19041 -194: ok 19042 -194: ok 19043 -194: ok 19044 -194: ok 19045 -194: ok 19046 -194: ok 19047 -194: ok 19048 -194: ok 19049 -194: ok 19050 -194: ok 19051 -194: ok 19052 -194: ok 19053 -194: ok 19054 -194: ok 19055 -194: ok 19056 -194: ok 19057 -194: ok 19058 -194: ok 19059 -194: ok 19060 -194: ok 19061 -194: ok 19062 -194: ok 19063 -194: ok 19064 -194: ok 19065 -194: ok 19066 -194: ok 19067 -194: ok 19068 -194: ok 19069 -194: ok 19070 -194: ok 19071 -194: ok 19072 -194: ok 19073 -194: ok 19074 -194: ok 19075 -194: ok 19076 -194: ok 19077 -194: ok 19078 -194: ok 19079 -194: ok 19080 -194: ok 19081 -194: ok 19082 -194: ok 19083 -194: ok 19084 -194: ok 19085 -194: ok 19086 -194: ok 19087 -194: ok 19088 -194: ok 19089 -194: ok 19090 -194: ok 19091 -194: ok 19092 -194: ok 19093 -194: ok 19094 -194: ok 19095 -194: ok 19096 -194: ok 19097 -194: ok 19098 -194: ok 19099 -194: ok 19100 -194: ok 19101 -194: ok 19102 -194: ok 19103 -194: ok 19104 -194: ok 19105 -194: ok 19106 -194: ok 19107 -194: ok 19108 -194: ok 19109 -194: ok 19110 -194: ok 19111 -194: ok 19112 -194: ok 19113 -194: ok 19114 -194: ok 19115 -194: ok 19116 -194: ok 19117 -194: ok 19118 -194: ok 19119 -194: ok 19120 -194: ok 19121 -194: ok 19122 -194: ok 19123 -194: ok 19124 -194: ok 19125 -194: ok 19126 -194: ok 19127 -194: ok 19128 -194: ok 19129 -194: ok 19130 -194: ok 19131 -194: ok 19132 -194: ok 19133 -194: ok 19134 -194: ok 19135 -194: ok 19136 -194: ok 19137 -194: ok 19138 -194: ok 19139 -194: ok 19140 -194: ok 19141 -194: ok 19142 -194: ok 19143 -194: ok 19144 -194: ok 19145 -194: ok 19146 -194: ok 19147 -194: ok 19148 -194: ok 19149 -194: ok 19150 -194: ok 19151 -194: ok 19152 -194: ok 19153 -194: ok 19154 -194: ok 19155 -194: ok 19156 -194: ok 19157 -194: ok 19158 -194: ok 19159 -194: ok 19160 -194: ok 19161 -194: ok 19162 -194: ok 19163 -194: ok 19164 -194: ok 19165 -194: ok 19166 -194: ok 19167 -194: ok 19168 -194: ok 19169 -194: ok 19170 -194: ok 19171 -194: ok 19172 -194: ok 19173 -194: ok 19174 -194: ok 19175 -194: ok 19176 -194: ok 19177 -194: ok 19178 -194: ok 19179 -194: ok 19180 -194: ok 19181 -194: ok 19182 -194: ok 19183 -194: ok 19184 -194: ok 19185 -194: ok 19186 -194: ok 19187 -194: ok 19188 -194: ok 19189 -194: ok 19190 -194: ok 19191 -194: ok 19192 -194: ok 19193 -194: ok 19194 -194: ok 19195 -194: ok 19196 -194: ok 19197 -194: ok 19198 -194: ok 19199 -194: ok 19200 -194: ok 19201 -194: ok 19202 -194: ok 19203 -194: ok 19204 -194: ok 19205 -194: ok 19206 -194: ok 19207 -194: ok 19208 -194: ok 19209 -194: ok 19210 -194: ok 19211 -194: ok 19212 -194: ok 19213 -194: ok 19214 -194: ok 19215 -194: ok 19216 -194: ok 19217 -194: ok 19218 -194: ok 19219 -194: ok 19220 -194: ok 19221 -194: ok 19222 -194: ok 19223 -194: ok 19224 -194: ok 19225 -194: ok 19226 -194: ok 19227 -194: ok 19228 -194: ok 19229 -194: ok 19230 -194: ok 19231 -194: ok 19232 -194: ok 19233 -194: ok 19234 -194: ok 19235 -194: ok 19236 -194: ok 19237 -194: ok 19238 -194: ok 19239 -194: ok 19240 -194: ok 19241 -194: ok 19242 -194: ok 19243 -194: ok 19244 -194: ok 19245 -194: ok 19246 -194: ok 19247 -194: ok 19248 -194: ok 19249 -194: ok 19250 -194: ok 19251 -194: ok 19252 -194: ok 19253 -194: ok 19254 -194: ok 19255 -194: ok 19256 -194: ok 19257 -194: ok 19258 -194: ok 19259 -194: ok 19260 -194: ok 19261 -194: ok 19262 -194: ok 19263 -194: ok 19264 -194: ok 19265 -194: ok 19266 -194: ok 19267 -194: ok 19268 -194: ok 19269 -194: ok 19270 -194: ok 19271 -194: ok 19272 -194: ok 19273 -194: ok 19274 -194: ok 19275 -194: ok 19276 -194: ok 19277 -194: ok 19278 -194: ok 19279 -194: ok 19280 -194: ok 19281 -194: ok 19282 -194: ok 19283 -194: ok 19284 -194: ok 19285 -194: ok 19286 -194: ok 19287 -194: ok 19288 -194: ok 19289 -194: ok 19290 -194: ok 19291 -194: ok 19292 -194: ok 19293 -194: ok 19294 -194: ok 19295 -194: ok 19296 -194: ok 19297 -194: ok 19298 -194: ok 19299 -194: ok 19300 -194: ok 19301 -194: ok 19302 -194: ok 19303 -194: ok 19304 -194: ok 19305 -194: ok 19306 -194: ok 19307 -194: ok 19308 -194: ok 19309 -194: ok 19310 -194: ok 19311 -194: ok 19312 -194: ok 19313 -194: ok 19314 -194: ok 19315 -194: ok 19316 -194: ok 19317 -194: ok 19318 -194: ok 19319 -194: ok 19320 -194: ok 19321 -194: ok 19322 -194: ok 19323 -194: ok 19324 -194: ok 19325 -194: ok 19326 -194: ok 19327 -194: ok 19328 -194: ok 19329 -194: ok 19330 -194: ok 19331 -194: ok 19332 -194: ok 19333 -194: ok 19334 -194: ok 19335 -194: ok 19336 -194: ok 19337 -194: ok 19338 -194: ok 19339 -194: ok 19340 -194: ok 19341 -194: ok 19342 -194: ok 19343 -194: ok 19344 -194: ok 19345 -194: ok 19346 -194: ok 19347 -194: ok 19348 -194: ok 19349 -194: ok 19350 -194: ok 19351 -194: ok 19352 -194: ok 19353 -194: ok 19354 -194: ok 19355 -194: ok 19356 -194: ok 19357 -194: ok 19358 -194: ok 19359 -194: ok 19360 -194: ok 19361 -194: ok 19362 -194: ok 19363 -194: ok 19364 -194: ok 19365 -194: ok 19366 -194: ok 19367 -194: ok 19368 -194: ok 19369 -194: ok 19370 -194: ok 19371 -194: ok 19372 -194: ok 19373 -194: ok 19374 -194: ok 19375 -194: ok 19376 -194: ok 19377 -194: ok 19378 -194: ok 19379 -194: ok 19380 -194: ok 19381 -194: ok 19382 -194: ok 19383 -194: ok 19384 -194: ok 19385 -194: ok 19386 -194: ok 19387 -194: ok 19388 -194: ok 19389 -194: ok 19390 -194: ok 19391 -194: ok 19392 -194: ok 19393 -194: ok 19394 -194: ok 19395 -194: ok 19396 -194: ok 19397 -194: ok 19398 -194: ok 19399 -194: ok 19400 -194: ok 19401 -194: ok 19402 -194: ok 19403 -194: ok 19404 -194: ok 19405 -194: ok 19406 -194: ok 19407 -194: ok 19408 -194: ok 19409 -194: ok 19410 -194: ok 19411 -194: ok 19412 -194: ok 19413 -194: ok 19414 -194: ok 19415 -194: ok 19416 -194: ok 19417 -194: ok 19418 -194: ok 19419 -194: ok 19420 -194: ok 19421 -194: ok 19422 -194: ok 19423 -194: ok 19424 -194: ok 19425 -194: ok 19426 -194: ok 19427 -194: ok 19428 -194: ok 19429 -194: ok 19430 -194: ok 19431 -194: ok 19432 -194: ok 19433 -194: ok 19434 -194: ok 19435 -194: ok 19436 -194: ok 19437 -194: ok 19438 -194: ok 19439 -194: ok 19440 -194: ok 19441 -194: ok 19442 -194: ok 19443 -194: ok 19444 -194: ok 19445 -194: ok 19446 -194: ok 19447 -194: ok 19448 -194: ok 19449 -194: ok 19450 -194: ok 19451 -194: ok 19452 -194: ok 19453 -194: ok 19454 -194: ok 19455 -194: ok 19456 -194: ok 19457 -194: ok 19458 -194: ok 19459 -194: ok 19460 -194: ok 19461 -194: ok 19462 -194: ok 19463 -194: ok 19464 -194: ok 19465 -194: ok 19466 -194: ok 19467 -194: ok 19468 -194: ok 19469 -194: ok 19470 -194: ok 19471 -194: ok 19472 -194: ok 19473 -194: ok 19474 -194: ok 19475 -194: ok 19476 -194: ok 19477 -194: ok 19478 -194: ok 19479 -194: ok 19480 -194: ok 19481 -194: ok 19482 -194: ok 19483 -194: ok 19484 -194: ok 19485 -194: ok 19486 -194: ok 19487 -194: ok 19488 -194: ok 19489 -194: ok 19490 -194: ok 19491 -194: ok 19492 -194: ok 19493 -194: ok 19494 -194: ok 19495 -194: ok 19496 -194: ok 19497 -194: ok 19498 -194: ok 19499 -194: ok 19500 -194: ok 19501 -194: ok 19502 -194: ok 19503 -194: ok 19504 -194: ok 19505 -194: ok 19506 -194: ok 19507 -194: ok 19508 -194: ok 19509 -194: ok 19510 -194: ok 19511 -194: ok 19512 -194: ok 19513 -194: ok 19514 -194: ok 19515 -194: ok 19516 -194: ok 19517 -194: ok 19518 -194: ok 19519 -194: ok 19520 -194: ok 19521 -194: ok 19522 -194: ok 19523 -194: ok 19524 -194: ok 19525 -194: ok 19526 -194: ok 19527 -194: ok 19528 -194: ok 19529 -194: ok 19530 -194: ok 19531 -194: ok 19532 -194: ok 19533 -194: ok 19534 -194: ok 19535 -194: ok 19536 -194: ok 19537 -194: ok 19538 -194: ok 19539 -194: ok 19540 -194: ok 19541 -194: ok 19542 -194: ok 19543 -194: ok 19544 -194: ok 19545 -194: ok 19546 -194: ok 19547 -194: ok 19548 -194: ok 19549 -194: ok 19550 -194: ok 19551 -194: ok 19552 -194: ok 19553 -194: ok 19554 -194: ok 19555 -194: ok 19556 -194: ok 19557 -194: ok 19558 -194: ok 19559 -194: ok 19560 -194: ok 19561 -194: ok 19562 -194: ok 19563 -194: ok 19564 -194: ok 19565 -194: ok 19566 -194: ok 19567 -194: ok 19568 -194: ok 19569 -194: ok 19570 -194: ok 19571 -194: ok 19572 -194: ok 19573 -194: ok 19574 -194: ok 19575 -194: ok 19576 -194: ok 19577 -194: ok 19578 -194: ok 19579 -194: ok 19580 -194: ok 19581 -194: ok 19582 -194: ok 19583 -194: ok 19584 -194: ok 19585 -194: ok 19586 -194: ok 19587 -194: ok 19588 -194: ok 19589 -194: ok 19590 -194: ok 19591 -194: ok 19592 -194: ok 19593 -194: ok 19594 -194: ok 19595 -194: ok 19596 -194: ok 19597 -194: ok 19598 -194: ok 19599 -194: ok 19600 -194: ok 19601 -194: ok 19602 -194: ok 19603 -194: ok 19604 -194: ok 19605 -194: ok 19606 -194: ok 19607 -194: ok 19608 -194: ok 19609 -194: ok 19610 -194: ok 19611 -194: ok 19612 -194: ok 19613 -194: ok 19614 -194: ok 19615 -194: ok 19616 -194: ok 19617 -194: ok 19618 -194: ok 19619 -194: ok 19620 -194: ok 19621 -194: ok 19622 -194: ok 19623 -194: ok 19624 -194: ok 19625 -194: ok 19626 -194: ok 19627 -194: ok 19628 -194: ok 19629 -194: ok 19630 -194: ok 19631 -194: ok 19632 -194: ok 19633 -194: ok 19634 -194: ok 19635 -194: ok 19636 -194: ok 19637 -194: ok 19638 -194: ok 19639 -194: ok 19640 -194: ok 19641 -194: ok 19642 -194: ok 19643 -194: ok 19644 -194: ok 19645 -194: ok 19646 -194: ok 19647 -194: ok 19648 -194: ok 19649 -194: ok 19650 -194: ok 19651 -194: ok 19652 -194: ok 19653 -194: ok 19654 -194: ok 19655 -194: ok 19656 -194: ok 19657 -194: ok 19658 -194: ok 19659 -194: ok 19660 -194: ok 19661 -194: ok 19662 -194: ok 19663 -194: ok 19664 -194: ok 19665 -194: ok 19666 -194: ok 19667 -194: ok 19668 -194: ok 19669 -194: ok 19670 -194: ok 19671 -194: ok 19672 -194: ok 19673 -194: ok 19674 -194: ok 19675 -194: ok 19676 -194: ok 19677 -194: ok 19678 -194: ok 19679 -194: ok 19680 -194: ok 19681 -194: ok 19682 -194: ok 19683 -194: ok 19684 -194: ok 19685 -194: ok 19686 -194: ok 19687 -194: ok 19688 -194: ok 19689 -194: ok 19690 -194: ok 19691 -194: ok 19692 -194: ok 19693 -194: ok 19694 -194: ok 19695 -194: ok 19696 -194: ok 19697 -194: ok 19698 -194: ok 19699 -194: ok 19700 -194: ok 19701 -194: ok 19702 -194: ok 19703 -194: ok 19704 -194: ok 19705 -194: ok 19706 -194: ok 19707 -194: ok 19708 -194: ok 19709 -194: ok 19710 -194: ok 19711 -194: ok 19712 -194: ok 19713 -194: ok 19714 -194: ok 19715 -194: ok 19716 -194: ok 19717 -194: ok 19718 -194: ok 19719 -194: ok 19720 -194: ok 19721 -194: ok 19722 -194: ok 19723 -194: ok 19724 -194: ok 19725 -194: ok 19726 -194: ok 19727 -194: ok 19728 -194: ok 19729 -194: ok 19730 -194: ok 19731 -194: ok 19732 -194: ok 19733 -194: ok 19734 -194: ok 19735 -194: ok 19736 -194: ok 19737 -194: ok 19738 -194: ok 19739 -194: ok 19740 -194: ok 19741 -194: ok 19742 -194: ok 19743 -194: ok 19744 -194: ok 19745 -194: ok 19746 -194: ok 19747 -194: ok 19748 -194: ok 19749 -194: ok 19750 -194: ok 19751 -194: ok 19752 -194: ok 19753 -194: ok 19754 -194: ok 19755 -194: ok 19756 -194: ok 19757 -194: ok 19758 -194: ok 19759 -194: ok 19760 -194: ok 19761 -194: ok 19762 -194: ok 19763 -194: ok 19764 -194: ok 19765 -194: ok 19766 -194: ok 19767 -194: ok 19768 -194: ok 19769 -194: ok 19770 -194: ok 19771 -194: ok 19772 -194: ok 19773 -194: ok 19774 -194: ok 19775 -194: ok 19776 -194: ok 19777 -194: ok 19778 -194: ok 19779 -194: ok 19780 -194: ok 19781 -194: ok 19782 -194: ok 19783 -194: ok 19784 -194: ok 19785 -194: ok 19786 -194: ok 19787 -194: ok 19788 -194: ok 19789 -194: ok 19790 -194: ok 19791 -194: ok 19792 -194: ok 19793 -194: ok 19794 -194: ok 19795 -194: ok 19796 -194: ok 19797 -194: ok 19798 -194: ok 19799 -194: ok 19800 -194: ok 19801 -194: ok 19802 -194: ok 19803 -194: ok 19804 -194: ok 19805 -194: ok 19806 -194: ok 19807 -194: ok 19808 -194: ok 19809 -194: ok 19810 -194: ok 19811 -194: ok 19812 -194: ok 19813 -194: ok 19814 -194: ok 19815 -194: ok 19816 -194: ok 19817 -194: ok 19818 -194: ok 19819 -194: ok 19820 -194: ok 19821 -194: ok 19822 -194: ok 19823 -194: ok 19824 -194: ok 19825 -194: ok 19826 -194: ok 19827 -194: ok 19828 -194: ok 19829 -194: ok 19830 -194: ok 19831 -194: ok 19832 -194: ok 19833 -194: ok 19834 -194: ok 19835 -194: ok 19836 -194: ok 19837 -194: ok 19838 -194: ok 19839 -194: ok 19840 -194: ok 19841 -194: ok 19842 -194: ok 19843 -194: ok 19844 -194: ok 19845 -194: ok 19846 -194: ok 19847 -194: ok 19848 -194: ok 19849 -194: ok 19850 -194: ok 19851 -194: ok 19852 -194: ok 19853 -194: ok 19854 -194: ok 19855 -194: ok 19856 -194: ok 19857 -194: ok 19858 -194: ok 19859 -194: ok 19860 -194: ok 19861 -194: ok 19862 -194: ok 19863 -194: ok 19864 -194: ok 19865 -194: ok 19866 -194: ok 19867 -194: ok 19868 -194: ok 19869 -194: ok 19870 -194: ok 19871 -194: ok 19872 -194: ok 19873 -194: ok 19874 -194: ok 19875 -194: ok 19876 -194: ok 19877 -194: ok 19878 -194: ok 19879 -194: ok 19880 -194: ok 19881 -194: ok 19882 -194: ok 19883 -194: ok 19884 -194: ok 19885 -194: ok 19886 -194: ok 19887 -194: ok 19888 -194: ok 19889 -194: ok 19890 -194: ok 19891 -194: ok 19892 -194: ok 19893 -194: ok 19894 -194: ok 19895 -194: ok 19896 -194: ok 19897 -194: ok 19898 -194: ok 19899 -194: ok 19900 -194: ok 19901 -194: ok 19902 -194: ok 19903 -194: ok 19904 -194: ok 19905 -194: ok 19906 -194: ok 19907 -194: ok 19908 -194: ok 19909 -194: ok 19910 -194: ok 19911 -194: ok 19912 -194: ok 19913 -194: ok 19914 -194: ok 19915 -194: ok 19916 -194: ok 19917 -194: ok 19918 -194: ok 19919 -194: ok 19920 -194: ok 19921 -194: ok 19922 -194: ok 19923 -194: ok 19924 -194: ok 19925 -194: ok 19926 -194: ok 19927 -194: ok 19928 -194: ok 19929 -194: ok 19930 -194: ok 19931 -194: ok 19932 -194: ok 19933 -194: ok 19934 -194: ok 19935 -194: ok 19936 -194: ok 19937 -194: ok 19938 -194: ok 19939 -194: ok 19940 -194: ok 19941 -194: ok 19942 -194: ok 19943 -194: ok 19944 -194: ok 19945 -194: ok 19946 -194: ok 19947 -194: ok 19948 -194: ok 19949 -194: ok 19950 -194: ok 19951 -194: ok 19952 -194: ok 19953 -194: ok 19954 -194: ok 19955 -194: ok 19956 -194: ok 19957 -194: ok 19958 -194: ok 19959 -194: ok 19960 -194: ok 19961 -194: ok 19962 -194: ok 19963 -194: ok 19964 -194: ok 19965 -194: ok 19966 -194: ok 19967 -194: ok 19968 -194: ok 19969 -194: ok 19970 -194: ok 19971 -194: ok 19972 -194: ok 19973 -194: ok 19974 -194: ok 19975 -194: ok 19976 -194: ok 19977 -194: ok 19978 -194: ok 19979 -194: ok 19980 -194: ok 19981 -194: ok 19982 -194: ok 19983 -194: ok 19984 -194: ok 19985 -194: ok 19986 -194: ok 19987 -194: ok 19988 -194: ok 19989 -194: ok 19990 -194: ok 19991 -194: ok 19992 -194: ok 19993 -194: ok 19994 -194: ok 19995 -194: ok 19996 -194: ok 19997 -194: ok 19998 -194: ok 19999 -194: ok 20000 -194: ok 20001 -194: ok 20002 -194: ok 20003 -194: ok 20004 -194: ok 20005 -194: ok 20006 -194: ok 20007 -194: ok 20008 -194: ok 20009 -194: ok 20010 -194: ok 20011 -194: ok 20012 -194: ok 20013 -194: ok 20014 -194: ok 20015 -194: ok 20016 -194: ok 20017 -194: ok 20018 -194: ok 20019 -194: ok 20020 -194: ok 20021 -194: ok 20022 -194: ok 20023 -194: ok 20024 -194: ok 20025 -194: ok 20026 -194: ok 20027 -194: ok 20028 -194: ok 20029 -194: ok 20030 -194: ok 20031 -194: ok 20032 -194: ok 20033 -194: ok 20034 -194: ok 20035 -194: ok 20036 -194: ok 20037 -194: ok 20038 -194: ok 20039 -194: ok 20040 -194: ok 20041 -194: ok 20042 -194: ok 20043 -194: ok 20044 -194: ok 20045 -194: ok 20046 -194: ok 20047 -194: ok 20048 -194: ok 20049 -194: ok 20050 -194: ok 20051 -194: ok 20052 -194: ok 20053 -194: ok 20054 -194: ok 20055 -194: ok 20056 -194: ok 20057 -194: ok 20058 -194: ok 20059 -194: ok 20060 -194: ok 20061 -194: ok 20062 -194: ok 20063 -194: ok 20064 -194: ok 20065 -194: ok 20066 -194: ok 20067 -194: ok 20068 -194: ok 20069 -194: ok 20070 -194: ok 20071 -194: ok 20072 -194: ok 20073 -194: ok 20074 -194: ok 20075 -194: ok 20076 -194: ok 20077 -194: ok 20078 -194: ok 20079 -194: ok 20080 -194: ok 20081 -194: ok 20082 -194: ok 20083 -194: ok 20084 -194: ok 20085 -194: ok 20086 -194: ok 20087 -194: ok 20088 -194: ok 20089 -194: ok 20090 -194: ok 20091 -194: ok 20092 -194: ok 20093 -194: ok 20094 -194: ok 20095 -194: ok 20096 -194: ok 20097 -194: ok 20098 -194: ok 20099 -194: ok 20100 -194: ok 20101 -194: ok 20102 -194: ok 20103 -194: ok 20104 -194: ok 20105 -194: ok 20106 -194: ok 20107 -194: ok 20108 -194: ok 20109 -194: ok 20110 -194: ok 20111 -194: ok 20112 -194: ok 20113 -194: ok 20114 -194: ok 20115 -194: ok 20116 -194: ok 20117 -194: ok 20118 -194: ok 20119 -194: ok 20120 -194: ok 20121 -194: ok 20122 -194: ok 20123 -194: ok 20124 -194: ok 20125 -194: ok 20126 -194: ok 20127 -194: ok 20128 -194: ok 20129 -194: ok 20130 -194: ok 20131 -194: ok 20132 -194: ok 20133 -194: ok 20134 -194: ok 20135 -194: ok 20136 -194: ok 20137 -194: ok 20138 -194: ok 20139 -194: ok 20140 -194: ok 20141 -194: ok 20142 -194: ok 20143 -194: ok 20144 -194: ok 20145 -194: ok 20146 -194: ok 20147 -194: ok 20148 -194: ok 20149 -194: ok 20150 -194: ok 20151 -194: ok 20152 -194: ok 20153 -194: ok 20154 -194: ok 20155 -194: ok 20156 -194: ok 20157 -194: ok 20158 -194: ok 20159 -194: ok 20160 -194: ok 20161 -194: ok 20162 -194: ok 20163 -194: ok 20164 -194: ok 20165 -194: ok 20166 -194: ok 20167 -194: ok 20168 -194: ok 20169 -194: ok 20170 -194: ok 20171 -194: ok 20172 -194: ok 20173 -194: ok 20174 -194: ok 20175 -194: ok 20176 -194: ok 20177 -194: ok 20178 -194: ok 20179 -194: ok 20180 -194: ok 20181 -194: ok 20182 -194: ok 20183 -194: ok 20184 -194: ok 20185 -194: ok 20186 -194: ok 20187 -194: ok 20188 -194: ok 20189 -194: ok 20190 -194: ok 20191 -194: ok 20192 -194: ok 20193 -194: ok 20194 -194: ok 20195 -194: ok 20196 -194: ok 20197 -194: ok 20198 -194: ok 20199 -194: ok 20200 -194: ok 20201 -194: ok 20202 -194: ok 20203 -194: ok 20204 -194: ok 20205 -194: ok 20206 -194: ok 20207 -194: ok 20208 -194: ok 20209 -194: ok 20210 -194: ok 20211 -194: ok 20212 -194: ok 20213 -194: ok 20214 -194: ok 20215 -194: ok 20216 -194: ok 20217 -194: ok 20218 -194: ok 20219 -194: ok 20220 -194: ok 20221 -194: ok 20222 -194: ok 20223 -194: ok 20224 -194: ok 20225 -194: ok 20226 -194: ok 20227 -194: ok 20228 -194: ok 20229 -194: ok 20230 -194: ok 20231 -194: ok 20232 -194: ok 20233 -194: ok 20234 -194: ok 20235 -194: ok 20236 -194: ok 20237 -194: ok 20238 -194: ok 20239 -194: ok 20240 -194: ok 20241 -194: ok 20242 -194: ok 20243 -194: ok 20244 -194: ok 20245 -194: ok 20246 -194: ok 20247 -194: ok 20248 -194: ok 20249 -194: ok 20250 -194: ok 20251 -194: ok 20252 -194: ok 20253 -194: ok 20254 -194: ok 20255 -194: ok 20256 -194: ok 20257 -194: ok 20258 -194: ok 20259 -194: ok 20260 -194: ok 20261 -194: ok 20262 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20329 -194: ok 20330 -194: ok 20331 -194: ok 20332 -194: ok 20333 -194: ok 20334 -194: ok 20335 -194: ok 20336 -194: ok 20337 -194: ok 20338 -194: ok 20339 -194: ok 20340 -194: ok 20341 -194: ok 20342 -194: ok 20343 -194: ok 20344 -194: ok 20345 -194: ok 20346 -194: ok 20347 -194: ok 20348 -194: ok 20349 -194: ok 20350 -194: ok 20351 -194: ok 20352 -194: ok 20353 -194: ok 20354 -194: ok 20355 -194: ok 20356 -194: ok 20357 -194: ok 20358 -194: ok 20359 -194: ok 20360 -194: ok 20361 -194: ok 20362 -194: ok 20363 -194: ok 20364 -194: ok 20365 -194: ok 20366 -194: ok 20367 -194: ok 20368 -194: ok 20369 -194: ok 20370 -194: ok 20371 -194: ok 20372 -194: ok 20373 -194: ok 20374 -194: ok 20375 -194: ok 20376 -194: ok 20377 -194: ok 20378 -194: ok 20379 -194: ok 20380 -194: ok 20381 -194: ok 20382 -194: ok 20383 -194: ok 20384 -194: ok 20385 -194: ok 20386 -194: ok 20387 -194: ok 20388 -194: ok 20389 -194: ok 20390 -194: ok 20391 -194: ok 20392 -194: ok 20393 -194: ok 20394 -194: ok 20395 -194: ok 20396 -194: ok 20397 -194: ok 20398 -194: ok 20399 -194: ok 20400 -194: ok 20401 -194: ok 20402 -194: ok 20403 -194: ok 20404 -194: ok 20405 -194: ok 20406 -194: ok 20407 -194: ok 20408 -194: ok 20409 -194: ok 20410 -194: ok 20411 -194: ok 20412 -194: ok 20413 -194: ok 20414 -194: ok 20415 -194: ok 20416 -194: ok 20417 -194: ok 20418 -194: ok 20419 -194: ok 20420 -194: ok 20421 -194: ok 20422 -194: ok 20423 -194: ok 20424 -194: ok 20425 -194: ok 20426 -194: ok 20427 -194: ok 20428 -194: ok 20429 -194: ok 20430 -194: ok 20431 -194: ok 20432 -194: ok 20433 -194: ok 20434 -194: ok 20435 -194: ok 20436 -194: ok 20437 -194: ok 20438 -194: ok 20439 -194: ok 20440 -194: ok 20441 -194: ok 20442 -194: ok 20443 -194: ok 20444 -194: ok 20445 -194: ok 20446 -194: ok 20447 -194: ok 20448 -194: ok 20449 -194: ok 20450 -194: ok 20451 -194: ok 20452 -194: ok 20453 -194: ok 20454 -194: ok 20455 -194: ok 20456 -194: ok 20457 -194: ok 20458 -194: ok 20459 -194: ok 20460 -194: ok 20461 -194: ok 20462 -194: ok 20463 -194: ok 20464 -194: ok 20465 -194: ok 20466 -194: ok 20467 -194: ok 20468 -194: ok 20469 -194: ok 20470 -194: ok 20471 -194: ok 20472 -194: ok 20473 -194: ok 20474 -194: ok 20475 -194: ok 20476 -194: ok 20477 -194: ok 20478 -194: ok 20479 -194: ok 20480 -194: ok 20481 -194: ok 20482 -194: ok 20483 -194: ok 20484 -194: ok 20485 -194: ok 20486 -194: ok 20487 -194: ok 20488 -194: ok 20489 -194: ok 20490 -194: ok 20491 -194: ok 20492 -194: ok 20493 -194: ok 20494 -194: ok 20495 -194: ok 20496 -194: ok 20497 -194: ok 20498 -194: ok 20499 -194: ok 20500 -194: ok 20501 -194: ok 20502 -194: ok 20503 -194: ok 20504 -194: ok 20505 -194: ok 20506 -194: ok 20507 -194: ok 20508 -194: ok 20509 -194: ok 20510 -194: ok 20511 -194: ok 20512 -194: ok 20513 -194: ok 20514 -194: ok 20515 -194: ok 20516 -194: ok 20517 -194: ok 20518 -194: ok 20519 -194: ok 20520 -194: ok 20521 -194: ok 20522 -194: ok 20523 -194: ok 20524 -194: ok 20525 -194: ok 20526 -194: ok 20527 -194: ok 20528 -194: ok 20529 -194: ok 20530 -194: ok 20531 -194: ok 20532 -194: ok 20533 -194: ok 20534 -194: ok 20535 -194: ok 20536 -194: ok 20537 -194: ok 20538 -194: ok 20539 -194: ok 20540 -194: ok 20541 -194: ok 20542 -194: ok 20543 -194: ok 20544 -194: ok 20545 -194: ok 20546 -194: ok 20547 -194: ok 20548 -194: ok 20549 -194: ok 20550 -194: ok 20551 -194: ok 20552 -194: ok 20553 -194: ok 20554 -194: ok 20555 -194: ok 20556 -194: ok 20557 -194: ok 20558 -194: ok 20559 -194: ok 20560 -194: ok 20561 -194: ok 20562 -194: ok 20563 -194: ok 20564 -194: ok 20565 -194: ok 20566 -194: ok 20567 -194: ok 20568 -194: ok 20569 -194: ok 20570 -194: ok 20571 -194: ok 20572 -194: ok 20573 -194: ok 20574 -194: ok 20575 -194: ok 20576 -194: ok 20577 -194: ok 20578 -194: ok 20579 -194: ok 20580 -194: ok 20581 -194: ok 20582 -194: ok 20583 -194: ok 20584 -194: ok 20585 -194: ok 20586 -194: ok 20587 -194: ok 20588 -194: ok 20589 -194: ok 20590 -194: ok 20591 -194: ok 20592 -194: ok 20593 -194: ok 20594 -194: ok 20595 -194: ok 20596 -194: ok 20597 -194: ok 20598 -194: ok 20599 -194: ok 20600 -194: ok 20601 -194: ok 20602 -194: ok 20603 -194: ok 20604 -194: ok 20605 -194: ok 20606 -194: ok 20607 -194: ok 20608 -194: ok 20609 -194: ok 20610 -194: ok 20611 -194: ok 20612 -194: ok 20613 -194: ok 20614 -194: ok 20615 -194: ok 20616 -194: ok 20617 -194: ok 20618 -194: ok 20619 -194: ok 20620 -194: ok 20621 -194: ok 20622 -194: ok 20623 -194: ok 20624 -194: ok 20625 -194: ok 20626 -194: ok 20627 -194: ok 20628 -194: ok 20629 -194: ok 20630 -194: ok 20631 -194: ok 20632 -194: ok 20633 -194: ok 20634 -194: ok 20635 -194: ok 20636 -194: ok 20637 -194: ok 20638 -194: ok 20639 -194: ok 20640 -194: ok 20641 -194: ok 20642 -194: ok 20643 -194: ok 20644 -194: ok 20645 -194: ok 20646 -194: ok 20647 -194: ok 20648 -194: ok 20649 -194: ok 20650 -194: ok 20651 -194: ok 20652 -194: ok 20653 -194: ok 20654 -194: ok 20655 -194: ok 20656 -194: ok 20657 -194: ok 20658 -194: ok 20659 -194: ok 20660 -194: ok 20661 -194: ok 20662 -194: ok 20663 -194: ok 20664 -194: ok 20665 -194: ok 20666 -194: ok 20667 -194: ok 20668 -194: ok 20669 -194: ok 20670 -194: ok 20671 -194: ok 20672 -194: ok 20673 -194: ok 20674 -194: ok 20675 -194: ok 20676 -194: ok 20677 -194: ok 20678 -194: ok 20679 -194: ok 20680 -194: ok 20681 -194: ok 20682 -194: ok 20683 -194: ok 20684 -194: ok 20685 -194: ok 20686 -194: ok 20687 -194: ok 20688 -194: ok 20689 -194: ok 20690 -194: ok 20691 -194: ok 20692 -194: ok 20693 -194: ok 20694 -194: ok 20695 -194: ok 20696 -194: ok 20697 -194: ok 20698 -194: ok 20699 -194: ok 20700 -194: ok 20701 -194: ok 20702 -194: ok 20703 -194: ok 20704 -194: ok 20705 -194: ok 20706 -194: ok 20707 -194: ok 20708 -194: ok 20709 -194: ok 20710 -194: ok 20711 -194: ok 20712 -194: ok 20713 -194: ok 20714 -194: ok 20715 -194: ok 20716 -194: ok 20717 -194: ok 20718 -194: ok 20719 -194: ok 20720 -194: ok 20721 -194: ok 20722 -194: ok 20723 -194: ok 20724 -194: ok 20725 -194: ok 20726 -194: ok 20727 -194: ok 20728 -194: ok 20729 -194: ok 20730 -194: ok 20731 -194: ok 20732 -194: ok 20733 -194: ok 20734 -194: ok 20735 -194: ok 20736 -194: ok 20737 -194: ok 20738 -194: ok 20739 -194: ok 20740 -194: ok 20741 -194: ok 20742 -194: ok 20743 -194: ok 20744 -194: ok 20745 -194: ok 20746 -194: ok 20747 -194: ok 20748 -194: ok 20749 -194: ok 20750 -194: ok 20751 -194: ok 20752 -194: ok 20753 -194: ok 20754 -194: ok 20755 -194: ok 20756 -194: ok 20757 -194: ok 20758 -194: ok 20759 -194: ok 20760 -194: ok 20761 -194: ok 20762 -194: ok 20763 -194: ok 20764 -194: ok 20765 -194: ok 20766 -194: ok 20767 -194: ok 20768 -194: ok 20769 -194: ok 20770 -194: ok 20771 -194: ok 20772 -194: ok 20773 -194: ok 20774 -194: ok 20775 -194: ok 20776 -194: ok 20777 -194: ok 20778 -194: ok 20779 -194: ok 20780 -194: ok 20781 -194: ok 20782 -194: ok 20783 -194: ok 20784 -194: ok 20785 -194: ok 20786 -194: ok 20787 -194: ok 20788 -194: ok 20789 -194: ok 20790 -194: ok 20791 -194: ok 20792 -194: ok 20793 -194: ok 20794 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20861 -194: ok 20862 -194: ok 20863 -194: ok 20864 -194: ok 20865 -194: ok 20866 -194: ok 20867 -194: ok 20868 -194: ok 20869 -194: ok 20870 -194: ok 20871 -194: ok 20872 -194: ok 20873 -194: ok 20874 -194: ok 20875 -194: ok 20876 -194: ok 20877 -194: ok 20878 -194: ok 20879 -194: ok 20880 -194: ok 20881 -194: ok 20882 -194: ok 20883 -194: ok 20884 -194: ok 20885 -194: ok 20886 -194: ok 20887 -194: ok 20888 -194: ok 20889 -194: ok 20890 -194: ok 20891 -194: ok 20892 -194: ok 20893 -194: ok 20894 -194: ok 20895 -194: ok 20896 -194: ok 20897 -194: ok 20898 -194: ok 20899 -194: ok 20900 -194: ok 20901 -194: ok 20902 -194: ok 20903 -194: ok 20904 -194: ok 20905 -194: ok 20906 -194: ok 20907 -194: ok 20908 -194: ok 20909 -194: ok 20910 -194: ok 20911 -194: ok 20912 -194: ok 20913 -194: ok 20914 -194: ok 20915 -194: ok 20916 -194: ok 20917 -194: ok 20918 -194: ok 20919 -194: ok 20920 -194: ok 20921 -194: ok 20922 -194: ok 20923 -194: ok 20924 -194: ok 20925 -194: ok 20926 -194: ok 20927 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20994 -194: ok 20995 -194: ok 20996 -194: ok 20997 -194: ok 20998 -194: ok 20999 -194: ok 21000 -194: ok 21001 -194: ok 21002 -194: ok 21003 -194: ok 21004 -194: ok 21005 -194: ok 21006 -194: ok 21007 -194: ok 21008 -194: ok 21009 -194: ok 21010 -194: ok 21011 -194: ok 21012 -194: ok 21013 -194: ok 21014 -194: ok 21015 -194: ok 21016 -194: ok 21017 -194: ok 21018 -194: ok 21019 -194: ok 21020 -194: ok 21021 -194: ok 21022 -194: ok 21023 -194: ok 21024 -194: ok 21025 -194: ok 21026 -194: ok 21027 -194: ok 21028 -194: ok 21029 -194: ok 21030 -194: ok 21031 -194: ok 21032 -194: ok 21033 -194: ok 21034 -194: ok 21035 -194: ok 21036 -194: ok 21037 -194: ok 21038 -194: ok 21039 -194: ok 21040 -194: ok 21041 -194: ok 21042 -194: ok 21043 -194: ok 21044 -194: ok 21045 -194: ok 21046 -194: ok 21047 -194: ok 21048 -194: ok 21049 -194: ok 21050 -194: ok 21051 -194: ok 21052 -194: ok 21053 -194: ok 21054 -194: ok 21055 -194: ok 21056 -194: ok 21057 -194: ok 21058 -194: ok 21059 -194: ok 21060 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28176 -194: ok 28177 -194: ok 28178 -194: ok 28179 -194: ok 28180 -194: ok 28181 -194: ok 28182 -194: ok 28183 -194: ok 28184 -194: ok 28185 -194: ok 28186 -194: ok 28187 -194: ok 28188 -194: ok 28189 -194: ok 28190 -194: ok 28191 -194: ok 28192 -194: ok 28193 -194: ok 28194 -194: ok 28195 -194: ok 28196 -194: ok 28197 -194: ok 28198 -194: ok 28199 -194: ok 28200 -194: ok 28201 -194: ok 28202 -194: ok 28203 -194: ok 28204 -194: ok 28205 -194: ok 28206 -194: ok 28207 -194: ok 28208 -194: ok 28209 -194: ok 28210 -194: ok 28211 -194: ok 28212 -194: ok 28213 -194: ok 28214 -194: ok 28215 -194: ok 28216 -194: ok 28217 -194: ok 28218 -194: ok 28219 -194: ok 28220 -194: ok 28221 -194: ok 28222 -194: ok 28223 -194: ok 28224 -194: ok 28225 -194: ok 28226 -194: ok 28227 -194: ok 28228 -194: ok 28229 -194: ok 28230 -194: ok 28231 -194: ok 28232 -194: ok 28233 -194: ok 28234 -194: ok 28235 -194: ok 28236 -194: ok 28237 -194: ok 28238 -194: ok 28239 -194: ok 28240 -194: ok 28241 -194: ok 28242 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28309 -194: ok 28310 -194: ok 28311 -194: ok 28312 -194: ok 28313 -194: ok 28314 -194: ok 28315 -194: ok 28316 -194: ok 28317 -194: ok 28318 -194: ok 28319 -194: ok 28320 -194: ok 28321 -194: ok 28322 -194: ok 28323 -194: ok 28324 -194: ok 28325 -194: ok 28326 -194: ok 28327 -194: ok 28328 -194: ok 28329 -194: ok 28330 -194: ok 28331 -194: ok 28332 -194: ok 28333 -194: ok 28334 -194: ok 28335 -194: ok 28336 -194: ok 28337 -194: ok 28338 -194: ok 28339 -194: ok 28340 -194: ok 28341 -194: ok 28342 -194: ok 28343 -194: ok 28344 -194: ok 28345 -194: ok 28346 -194: ok 28347 -194: ok 28348 -194: ok 28349 -194: ok 28350 -194: ok 28351 -194: ok 28352 -194: ok 28353 -194: ok 28354 -194: ok 28355 -194: ok 28356 -194: ok 28357 -194: ok 28358 -194: ok 28359 -194: ok 28360 -194: ok 28361 -194: ok 28362 -194: ok 28363 -194: ok 28364 -194: ok 28365 -194: ok 28366 -194: ok 28367 -194: ok 28368 -194: ok 28369 -194: ok 28370 -194: ok 28371 -194: ok 28372 -194: ok 28373 -194: ok 28374 -194: ok 28375 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28442 -194: ok 28443 -194: ok 28444 -194: ok 28445 -194: ok 28446 -194: ok 28447 -194: ok 28448 -194: ok 28449 -194: ok 28450 -194: ok 28451 -194: ok 28452 -194: ok 28453 -194: ok 28454 -194: ok 28455 -194: ok 28456 -194: ok 28457 -194: ok 28458 -194: ok 28459 -194: ok 28460 -194: ok 28461 -194: ok 28462 -194: ok 28463 -194: ok 28464 -194: ok 28465 -194: ok 28466 -194: ok 28467 -194: ok 28468 -194: ok 28469 -194: ok 28470 -194: ok 28471 -194: ok 28472 -194: ok 28473 -194: ok 28474 -194: ok 28475 -194: ok 28476 -194: ok 28477 -194: ok 28478 -194: ok 28479 -194: ok 28480 -194: ok 28481 -194: ok 28482 -194: ok 28483 -194: ok 28484 -194: ok 28485 -194: ok 28486 -194: ok 28487 -194: ok 28488 -194: ok 28489 -194: ok 28490 -194: ok 28491 -194: ok 28492 -194: ok 28493 -194: ok 28494 -194: ok 28495 -194: ok 28496 -194: ok 28497 -194: ok 28498 -194: ok 28499 -194: ok 28500 -194: ok 28501 -194: ok 28502 -194: ok 28503 -194: ok 28504 -194: ok 28505 -194: ok 28506 -194: ok 28507 -194: ok 28508 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28841 -194: ok 28842 -194: ok 28843 -194: ok 28844 -194: ok 28845 -194: ok 28846 -194: ok 28847 -194: ok 28848 -194: ok 28849 -194: ok 28850 -194: ok 28851 -194: ok 28852 -194: ok 28853 -194: ok 28854 -194: ok 28855 -194: ok 28856 -194: ok 28857 -194: ok 28858 -194: ok 28859 -194: ok 28860 -194: ok 28861 -194: ok 28862 -194: ok 28863 -194: ok 28864 -194: ok 28865 -194: ok 28866 -194: ok 28867 -194: ok 28868 -194: ok 28869 -194: ok 28870 -194: ok 28871 -194: ok 28872 -194: ok 28873 -194: ok 28874 -194: ok 28875 -194: ok 28876 -194: ok 28877 -194: ok 28878 -194: ok 28879 -194: ok 28880 -194: ok 28881 -194: ok 28882 -194: ok 28883 -194: ok 28884 -194: ok 28885 -194: ok 28886 -194: ok 28887 -194: ok 28888 -194: ok 28889 -194: ok 28890 -194: ok 28891 -194: ok 28892 -194: ok 28893 -194: ok 28894 -194: ok 28895 -194: ok 28896 -194: ok 28897 -194: ok 28898 -194: ok 28899 -194: ok 28900 -194: ok 28901 -194: ok 28902 -194: ok 28903 -194: ok 28904 -194: ok 28905 -194: ok 28906 -194: ok 28907 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28974 -194: ok 28975 -194: ok 28976 -194: ok 28977 -194: ok 28978 -194: ok 28979 -194: ok 28980 -194: ok 28981 -194: ok 28982 -194: ok 28983 -194: ok 28984 -194: ok 28985 -194: ok 28986 -194: ok 28987 -194: ok 28988 -194: ok 28989 -194: ok 28990 -194: ok 28991 -194: ok 28992 -194: ok 28993 -194: ok 28994 -194: ok 28995 -194: ok 28996 -194: ok 28997 -194: ok 28998 -194: ok 28999 -194: ok 29000 -194: ok 29001 -194: ok 29002 -194: ok 29003 -194: ok 29004 -194: ok 29005 -194: ok 29006 -194: ok 29007 -194: ok 29008 -194: ok 29009 -194: ok 29010 -194: ok 29011 -194: ok 29012 -194: ok 29013 -194: ok 29014 -194: ok 29015 -194: ok 29016 -194: ok 29017 -194: ok 29018 -194: ok 29019 -194: ok 29020 -194: ok 29021 -194: ok 29022 -194: ok 29023 -194: ok 29024 -194: ok 29025 -194: ok 29026 -194: ok 29027 -194: ok 29028 -194: ok 29029 -194: ok 29030 -194: ok 29031 -194: ok 29032 -194: ok 29033 -194: ok 29034 -194: ok 29035 -194: ok 29036 -194: ok 29037 -194: ok 29038 -194: ok 29039 -194: ok 29040 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29107 -194: ok 29108 -194: ok 29109 -194: ok 29110 -194: ok 29111 -194: ok 29112 -194: ok 29113 -194: ok 29114 -194: ok 29115 -194: ok 29116 -194: ok 29117 -194: ok 29118 -194: ok 29119 -194: ok 29120 -194: ok 29121 -194: ok 29122 -194: ok 29123 -194: ok 29124 -194: ok 29125 -194: ok 29126 -194: ok 29127 -194: ok 29128 -194: ok 29129 -194: ok 29130 -194: ok 29131 -194: ok 29132 -194: ok 29133 -194: ok 29134 -194: ok 29135 -194: ok 29136 -194: ok 29137 -194: ok 29138 -194: ok 29139 -194: ok 29140 -194: ok 29141 -194: ok 29142 -194: ok 29143 -194: ok 29144 -194: ok 29145 -194: ok 29146 -194: ok 29147 -194: ok 29148 -194: ok 29149 -194: ok 29150 -194: ok 29151 -194: ok 29152 -194: ok 29153 -194: ok 29154 -194: ok 29155 -194: ok 29156 -194: ok 29157 -194: ok 29158 -194: ok 29159 -194: ok 29160 -194: ok 29161 -194: ok 29162 -194: ok 29163 -194: ok 29164 -194: ok 29165 -194: ok 29166 -194: ok 29167 -194: ok 29168 -194: ok 29169 -194: ok 29170 -194: ok 29171 -194: ok 29172 -194: ok 29173 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29240 -194: ok 29241 -194: ok 29242 -194: ok 29243 -194: ok 29244 -194: ok 29245 -194: ok 29246 -194: ok 29247 -194: ok 29248 -194: ok 29249 -194: ok 29250 -194: ok 29251 -194: ok 29252 -194: ok 29253 -194: ok 29254 -194: ok 29255 -194: ok 29256 -194: ok 29257 -194: ok 29258 -194: ok 29259 -194: ok 29260 -194: ok 29261 -194: ok 29262 -194: ok 29263 -194: ok 29264 -194: ok 29265 -194: ok 29266 -194: ok 29267 -194: ok 29268 -194: ok 29269 -194: ok 29270 -194: ok 29271 -194: ok 29272 -194: ok 29273 -194: ok 29274 -194: ok 29275 -194: ok 29276 -194: ok 29277 -194: ok 29278 -194: ok 29279 -194: ok 29280 -194: ok 29281 -194: ok 29282 -194: ok 29283 -194: ok 29284 -194: ok 29285 -194: ok 29286 -194: ok 29287 -194: ok 29288 -194: ok 29289 -194: ok 29290 -194: ok 29291 -194: ok 29292 -194: ok 29293 -194: ok 29294 -194: ok 29295 -194: ok 29296 -194: ok 29297 -194: ok 29298 -194: ok 29299 -194: ok 29300 -194: ok 29301 -194: ok 29302 -194: ok 29303 -194: ok 29304 -194: ok 29305 -194: ok 29306 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35092 -194: ok 35093 -194: ok 35094 -194: ok 35095 -194: ok 35096 -194: ok 35097 -194: ok 35098 -194: ok 35099 -194: ok 35100 -194: ok 35101 -194: ok 35102 -194: ok 35103 -194: ok 35104 -194: ok 35105 -194: ok 35106 -194: ok 35107 -194: ok 35108 -194: ok 35109 -194: ok 35110 -194: ok 35111 -194: ok 35112 -194: ok 35113 -194: ok 35114 -194: ok 35115 -194: ok 35116 -194: ok 35117 -194: ok 35118 -194: ok 35119 -194: ok 35120 -194: ok 35121 -194: ok 35122 -194: ok 35123 -194: ok 35124 -194: ok 35125 -194: ok 35126 -194: ok 35127 -194: ok 35128 -194: ok 35129 -194: ok 35130 -194: ok 35131 -194: ok 35132 -194: ok 35133 -194: ok 35134 -194: ok 35135 -194: ok 35136 -194: ok 35137 -194: ok 35138 -194: ok 35139 -194: ok 35140 -194: ok 35141 -194: ok 35142 -194: ok 35143 -194: ok 35144 -194: ok 35145 -194: ok 35146 -194: ok 35147 -194: ok 35148 -194: ok 35149 -194: ok 35150 -194: ok 35151 -194: ok 35152 -194: ok 35153 -194: ok 35154 -194: ok 35155 -194: ok 35156 -194: ok 35157 -194: ok 35158 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35225 -194: ok 35226 -194: ok 35227 -194: ok 35228 -194: ok 35229 -194: ok 35230 -194: ok 35231 -194: ok 35232 -194: ok 35233 -194: ok 35234 -194: ok 35235 -194: ok 35236 -194: ok 35237 -194: ok 35238 -194: ok 35239 -194: ok 35240 -194: ok 35241 -194: ok 35242 -194: ok 35243 -194: ok 35244 -194: ok 35245 -194: ok 35246 -194: ok 35247 -194: ok 35248 -194: ok 35249 -194: ok 35250 -194: ok 35251 -194: ok 35252 -194: ok 35253 -194: ok 35254 -194: ok 35255 -194: ok 35256 -194: ok 35257 -194: ok 35258 -194: ok 35259 -194: ok 35260 -194: ok 35261 -194: ok 35262 -194: ok 35263 -194: ok 35264 -194: ok 35265 -194: ok 35266 -194: ok 35267 -194: ok 35268 -194: ok 35269 -194: ok 35270 -194: ok 35271 -194: ok 35272 -194: ok 35273 -194: ok 35274 -194: ok 35275 -194: ok 35276 -194: ok 35277 -194: ok 35278 -194: ok 35279 -194: ok 35280 -194: ok 35281 -194: ok 35282 -194: ok 35283 -194: ok 35284 -194: ok 35285 -194: ok 35286 -194: ok 35287 -194: ok 35288 -194: ok 35289 -194: ok 35290 -194: ok 35291 -194: ok 35292 -194: ok 35293 -194: ok 35294 -194: ok 35295 -194: ok 35296 -194: ok 35297 -194: ok 35298 -194: ok 35299 -194: ok 35300 -194: ok 35301 -194: ok 35302 -194: ok 35303 -194: ok 35304 -194: ok 35305 -194: ok 35306 -194: ok 35307 -194: ok 35308 -194: ok 35309 -194: ok 35310 -194: ok 35311 -194: ok 35312 -194: ok 35313 -194: ok 35314 -194: ok 35315 -194: ok 35316 -194: ok 35317 -194: ok 35318 -194: ok 35319 -194: ok 35320 -194: ok 35321 -194: ok 35322 -194: ok 35323 -194: ok 35324 -194: ok 35325 -194: ok 35326 -194: ok 35327 -194: ok 35328 -194: ok 35329 -194: ok 35330 -194: ok 35331 -194: ok 35332 -194: ok 35333 -194: ok 35334 -194: ok 35335 -194: ok 35336 -194: ok 35337 -194: ok 35338 -194: ok 35339 -194: ok 35340 -194: ok 35341 -194: ok 35342 -194: ok 35343 -194: ok 35344 -194: ok 35345 -194: ok 35346 -194: ok 35347 -194: ok 35348 -194: ok 35349 -194: ok 35350 -194: ok 35351 -194: ok 35352 -194: ok 35353 -194: ok 35354 -194: ok 35355 -194: ok 35356 -194: ok 35357 -194: ok 35358 -194: ok 35359 -194: ok 35360 -194: ok 35361 -194: ok 35362 -194: ok 35363 -194: ok 35364 -194: ok 35365 -194: ok 35366 -194: ok 35367 -194: ok 35368 -194: ok 35369 -194: ok 35370 -194: ok 35371 -194: ok 35372 -194: ok 35373 -194: ok 35374 -194: ok 35375 -194: ok 35376 -194: ok 35377 -194: ok 35378 -194: ok 35379 -194: ok 35380 -194: ok 35381 -194: ok 35382 -194: ok 35383 -194: ok 35384 -194: ok 35385 -194: ok 35386 -194: ok 35387 -194: ok 35388 -194: ok 35389 -194: ok 35390 -194: ok 35391 -194: ok 35392 -194: ok 35393 -194: ok 35394 -194: ok 35395 -194: ok 35396 -194: ok 35397 -194: ok 35398 -194: ok 35399 -194: ok 35400 -194: ok 35401 -194: ok 35402 -194: ok 35403 -194: ok 35404 -194: ok 35405 -194: ok 35406 -194: ok 35407 -194: ok 35408 -194: ok 35409 -194: ok 35410 -194: ok 35411 -194: ok 35412 -194: ok 35413 -194: ok 35414 -194: ok 35415 -194: ok 35416 -194: ok 35417 -194: ok 35418 -194: ok 35419 -194: ok 35420 -194: ok 35421 -194: ok 35422 -194: ok 35423 -194: ok 35424 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35491 -194: ok 35492 -194: ok 35493 -194: ok 35494 -194: ok 35495 -194: ok 35496 -194: ok 35497 -194: ok 35498 -194: ok 35499 -194: ok 35500 -194: ok 35501 -194: ok 35502 -194: ok 35503 -194: ok 35504 -194: ok 35505 -194: ok 35506 -194: ok 35507 -194: ok 35508 -194: ok 35509 -194: ok 35510 -194: ok 35511 -194: ok 35512 -194: ok 35513 -194: ok 35514 -194: ok 35515 -194: ok 35516 -194: ok 35517 -194: ok 35518 -194: ok 35519 -194: ok 35520 -194: ok 35521 -194: ok 35522 -194: ok 35523 -194: ok 35524 -194: ok 35525 -194: ok 35526 -194: ok 35527 -194: ok 35528 -194: ok 35529 -194: ok 35530 -194: ok 35531 -194: ok 35532 -194: ok 35533 -194: ok 35534 -194: ok 35535 -194: ok 35536 -194: ok 35537 -194: ok 35538 -194: ok 35539 -194: ok 35540 -194: ok 35541 -194: ok 35542 -194: ok 35543 -194: ok 35544 -194: ok 35545 -194: ok 35546 -194: ok 35547 -194: ok 35548 -194: ok 35549 -194: ok 35550 -194: ok 35551 -194: ok 35552 -194: ok 35553 -194: ok 35554 -194: ok 35555 -194: ok 35556 -194: ok 35557 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35624 -194: ok 35625 -194: ok 35626 -194: ok 35627 -194: ok 35628 -194: ok 35629 -194: ok 35630 -194: ok 35631 -194: ok 35632 -194: ok 35633 -194: ok 35634 -194: ok 35635 -194: ok 35636 -194: ok 35637 -194: ok 35638 -194: ok 35639 -194: ok 35640 -194: ok 35641 -194: ok 35642 -194: ok 35643 -194: ok 35644 -194: ok 35645 -194: ok 35646 -194: ok 35647 -194: ok 35648 -194: ok 35649 -194: ok 35650 -194: ok 35651 -194: ok 35652 -194: ok 35653 -194: ok 35654 -194: ok 35655 -194: ok 35656 -194: ok 35657 -194: ok 35658 -194: ok 35659 -194: ok 35660 -194: ok 35661 -194: ok 35662 -194: ok 35663 -194: ok 35664 -194: ok 35665 -194: ok 35666 -194: ok 35667 -194: ok 35668 -194: ok 35669 -194: ok 35670 -194: ok 35671 -194: ok 35672 -194: ok 35673 -194: ok 35674 -194: ok 35675 -194: ok 35676 -194: ok 35677 -194: ok 35678 -194: ok 35679 -194: ok 35680 -194: ok 35681 -194: ok 35682 -194: ok 35683 -194: ok 35684 -194: ok 35685 -194: ok 35686 -194: ok 35687 -194: ok 35688 -194: ok 35689 -194: ok 35690 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35757 -194: ok 35758 -194: ok 35759 -194: ok 35760 -194: ok 35761 -194: ok 35762 -194: ok 35763 -194: ok 35764 -194: ok 35765 -194: ok 35766 -194: ok 35767 -194: ok 35768 -194: ok 35769 -194: ok 35770 -194: ok 35771 -194: ok 35772 -194: ok 35773 -194: ok 35774 -194: ok 35775 -194: ok 35776 -194: ok 35777 -194: ok 35778 -194: ok 35779 -194: ok 35780 -194: ok 35781 -194: ok 35782 -194: ok 35783 -194: ok 35784 -194: ok 35785 -194: ok 35786 -194: ok 35787 -194: ok 35788 -194: ok 35789 -194: ok 35790 -194: ok 35791 -194: ok 35792 -194: ok 35793 -194: ok 35794 -194: ok 35795 -194: ok 35796 -194: ok 35797 -194: ok 35798 -194: ok 35799 -194: ok 35800 -194: ok 35801 -194: ok 35802 -194: ok 35803 -194: ok 35804 -194: ok 35805 -194: ok 35806 -194: ok 35807 -194: ok 35808 -194: ok 35809 -194: ok 35810 -194: ok 35811 -194: ok 35812 -194: ok 35813 -194: ok 35814 -194: ok 35815 -194: ok 35816 -194: ok 35817 -194: ok 35818 -194: ok 35819 -194: ok 35820 -194: ok 35821 -194: ok 35822 -194: ok 35823 -194: ok 35824 -194: ok 35825 -194: ok 35826 -194: ok 35827 -194: ok 35828 -194: ok 35829 -194: ok 35830 -194: ok 35831 -194: ok 35832 -194: ok 35833 -194: ok 35834 -194: ok 35835 -194: ok 35836 -194: ok 35837 -194: ok 35838 -194: ok 35839 -194: ok 35840 -194: ok 35841 -194: ok 35842 -194: ok 35843 -194: ok 35844 -194: ok 35845 -194: ok 35846 -194: ok 35847 -194: ok 35848 -194: ok 35849 -194: ok 35850 -194: ok 35851 -194: ok 35852 -194: ok 35853 -194: ok 35854 -194: ok 35855 -194: ok 35856 -194: ok 35857 -194: ok 35858 -194: ok 35859 -194: ok 35860 -194: ok 35861 -194: ok 35862 -194: ok 35863 -194: ok 35864 -194: ok 35865 -194: ok 35866 -194: ok 35867 -194: ok 35868 -194: ok 35869 -194: ok 35870 -194: ok 35871 -194: ok 35872 -194: ok 35873 -194: ok 35874 -194: ok 35875 -194: ok 35876 -194: ok 35877 -194: ok 35878 -194: ok 35879 -194: ok 35880 -194: ok 35881 -194: ok 35882 -194: ok 35883 -194: ok 35884 -194: ok 35885 -194: ok 35886 -194: ok 35887 -194: ok 35888 -194: ok 35889 -194: ok 35890 -194: ok 35891 -194: ok 35892 -194: ok 35893 -194: ok 35894 -194: ok 35895 -194: ok 35896 -194: ok 35897 -194: ok 35898 -194: ok 35899 -194: ok 35900 -194: ok 35901 -194: ok 35902 -194: ok 35903 -194: ok 35904 -194: ok 35905 -194: ok 35906 -194: ok 35907 -194: ok 35908 -194: ok 35909 -194: ok 35910 -194: ok 35911 -194: ok 35912 -194: ok 35913 -194: ok 35914 -194: ok 35915 -194: ok 35916 -194: ok 35917 -194: ok 35918 -194: ok 35919 -194: ok 35920 -194: ok 35921 -194: ok 35922 -194: ok 35923 -194: ok 35924 -194: ok 35925 -194: ok 35926 -194: ok 35927 -194: ok 35928 -194: ok 35929 -194: ok 35930 -194: ok 35931 -194: ok 35932 -194: ok 35933 -194: ok 35934 -194: ok 35935 -194: ok 35936 -194: ok 35937 -194: ok 35938 -194: ok 35939 -194: ok 35940 -194: ok 35941 -194: ok 35942 -194: ok 35943 -194: ok 35944 -194: ok 35945 -194: ok 35946 -194: ok 35947 -194: ok 35948 -194: ok 35949 -194: ok 35950 -194: ok 35951 -194: ok 35952 -194: ok 35953 -194: ok 35954 -194: ok 35955 -194: ok 35956 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36023 -194: ok 36024 -194: ok 36025 -194: ok 36026 -194: ok 36027 -194: ok 36028 -194: ok 36029 -194: ok 36030 -194: ok 36031 -194: ok 36032 -194: ok 36033 -194: ok 36034 -194: ok 36035 -194: ok 36036 -194: ok 36037 -194: ok 36038 -194: ok 36039 -194: ok 36040 -194: ok 36041 -194: ok 36042 -194: ok 36043 -194: ok 36044 -194: ok 36045 -194: ok 36046 -194: ok 36047 -194: ok 36048 -194: ok 36049 -194: ok 36050 -194: ok 36051 -194: ok 36052 -194: ok 36053 -194: ok 36054 -194: ok 36055 -194: ok 36056 -194: ok 36057 -194: ok 36058 -194: ok 36059 -194: ok 36060 -194: ok 36061 -194: ok 36062 -194: ok 36063 -194: ok 36064 -194: ok 36065 -194: ok 36066 -194: ok 36067 -194: ok 36068 -194: ok 36069 -194: ok 36070 -194: ok 36071 -194: ok 36072 -194: ok 36073 -194: ok 36074 -194: ok 36075 -194: ok 36076 -194: ok 36077 -194: ok 36078 -194: ok 36079 -194: ok 36080 -194: ok 36081 -194: ok 36082 -194: ok 36083 -194: ok 36084 -194: ok 36085 -194: ok 36086 -194: ok 36087 -194: ok 36088 -194: ok 36089 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36156 -194: ok 36157 -194: ok 36158 -194: ok 36159 -194: ok 36160 -194: ok 36161 -194: ok 36162 -194: ok 36163 -194: ok 36164 -194: ok 36165 -194: ok 36166 -194: ok 36167 -194: ok 36168 -194: ok 36169 -194: ok 36170 -194: ok 36171 -194: ok 36172 -194: ok 36173 -194: ok 36174 -194: ok 36175 -194: ok 36176 -194: ok 36177 -194: ok 36178 -194: ok 36179 -194: ok 36180 -194: ok 36181 -194: ok 36182 -194: ok 36183 -194: ok 36184 -194: ok 36185 -194: ok 36186 -194: ok 36187 -194: ok 36188 -194: ok 36189 -194: ok 36190 -194: ok 36191 -194: ok 36192 -194: ok 36193 -194: ok 36194 -194: ok 36195 -194: ok 36196 -194: ok 36197 -194: ok 36198 -194: ok 36199 -194: ok 36200 -194: ok 36201 -194: ok 36202 -194: ok 36203 -194: ok 36204 -194: ok 36205 -194: ok 36206 -194: ok 36207 -194: ok 36208 -194: ok 36209 -194: ok 36210 -194: ok 36211 -194: ok 36212 -194: ok 36213 -194: ok 36214 -194: ok 36215 -194: ok 36216 -194: ok 36217 -194: ok 36218 -194: ok 36219 -194: ok 36220 -194: ok 36221 -194: ok 36222 -194: ok 36223 -194: ok 36224 -194: ok 36225 -194: ok 36226 -194: ok 36227 -194: ok 36228 -194: ok 36229 -194: ok 36230 -194: ok 36231 -194: ok 36232 -194: ok 36233 -194: ok 36234 -194: ok 36235 -194: ok 36236 -194: ok 36237 -194: ok 36238 -194: ok 36239 -194: ok 36240 -194: ok 36241 -194: ok 36242 -194: ok 36243 -194: ok 36244 -194: ok 36245 -194: ok 36246 -194: ok 36247 -194: ok 36248 -194: ok 36249 -194: ok 36250 -194: ok 36251 -194: ok 36252 -194: ok 36253 -194: ok 36254 -194: ok 36255 -194: ok 36256 -194: ok 36257 -194: ok 36258 -194: ok 36259 -194: ok 36260 -194: ok 36261 -194: ok 36262 -194: ok 36263 -194: ok 36264 -194: ok 36265 -194: ok 36266 -194: ok 36267 -194: ok 36268 -194: ok 36269 -194: ok 36270 -194: ok 36271 -194: ok 36272 -194: ok 36273 -194: ok 36274 -194: ok 36275 -194: ok 36276 -194: ok 36277 -194: ok 36278 -194: ok 36279 -194: ok 36280 -194: ok 36281 -194: ok 36282 -194: ok 36283 -194: ok 36284 -194: ok 36285 -194: ok 36286 -194: ok 36287 -194: ok 36288 -194: ok 36289 -194: ok 36290 -194: ok 36291 -194: ok 36292 -194: ok 36293 -194: ok 36294 -194: ok 36295 -194: ok 36296 -194: ok 36297 -194: ok 36298 -194: ok 36299 -194: ok 36300 -194: ok 36301 -194: ok 36302 -194: ok 36303 -194: ok 36304 -194: ok 36305 -194: ok 36306 -194: ok 36307 -194: ok 36308 -194: ok 36309 -194: ok 36310 -194: ok 36311 -194: ok 36312 -194: ok 36313 -194: ok 36314 -194: ok 36315 -194: ok 36316 -194: ok 36317 -194: ok 36318 -194: ok 36319 -194: ok 36320 -194: ok 36321 -194: ok 36322 -194: ok 36323 -194: ok 36324 -194: ok 36325 -194: ok 36326 -194: ok 36327 -194: ok 36328 -194: ok 36329 -194: ok 36330 -194: ok 36331 -194: ok 36332 -194: ok 36333 -194: ok 36334 -194: ok 36335 -194: ok 36336 -194: ok 36337 -194: ok 36338 -194: ok 36339 -194: ok 36340 -194: ok 36341 -194: ok 36342 -194: ok 36343 -194: ok 36344 -194: ok 36345 -194: ok 36346 -194: ok 36347 -194: ok 36348 -194: ok 36349 -194: ok 36350 -194: ok 36351 -194: ok 36352 -194: ok 36353 -194: ok 36354 -194: ok 36355 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36422 -194: ok 36423 -194: ok 36424 -194: ok 36425 -194: ok 36426 -194: ok 36427 -194: ok 36428 -194: ok 36429 -194: ok 36430 -194: ok 36431 -194: ok 36432 -194: ok 36433 -194: ok 36434 -194: ok 36435 -194: ok 36436 -194: ok 36437 -194: ok 36438 -194: ok 36439 -194: ok 36440 -194: ok 36441 -194: ok 36442 -194: ok 36443 -194: ok 36444 -194: ok 36445 -194: ok 36446 -194: ok 36447 -194: ok 36448 -194: ok 36449 -194: ok 36450 -194: ok 36451 -194: ok 36452 -194: ok 36453 -194: ok 36454 -194: ok 36455 -194: ok 36456 -194: ok 36457 -194: ok 36458 -194: ok 36459 -194: ok 36460 -194: ok 36461 -194: ok 36462 -194: ok 36463 -194: ok 36464 -194: ok 36465 -194: ok 36466 -194: ok 36467 -194: ok 36468 -194: ok 36469 -194: ok 36470 -194: ok 36471 -194: ok 36472 -194: ok 36473 -194: ok 36474 -194: ok 36475 -194: ok 36476 -194: ok 36477 -194: ok 36478 -194: ok 36479 -194: ok 36480 -194: ok 36481 -194: ok 36482 -194: ok 36483 -194: ok 36484 -194: ok 36485 -194: ok 36486 -194: ok 36487 -194: ok 36488 -194: ok 36489 -194: ok 36490 -194: ok 36491 -194: ok 36492 -194: ok 36493 -194: ok 36494 -194: ok 36495 -194: ok 36496 -194: ok 36497 -194: ok 36498 -194: ok 36499 -194: ok 36500 -194: ok 36501 -194: ok 36502 -194: ok 36503 -194: ok 36504 -194: ok 36505 -194: ok 36506 -194: ok 36507 -194: ok 36508 -194: ok 36509 -194: ok 36510 -194: ok 36511 -194: ok 36512 -194: ok 36513 -194: ok 36514 -194: ok 36515 -194: ok 36516 -194: ok 36517 -194: ok 36518 -194: ok 36519 -194: ok 36520 -194: ok 36521 -194: ok 36522 -194: ok 36523 -194: ok 36524 -194: ok 36525 -194: ok 36526 -194: ok 36527 -194: ok 36528 -194: ok 36529 -194: ok 36530 -194: ok 36531 -194: ok 36532 -194: ok 36533 -194: ok 36534 -194: ok 36535 -194: ok 36536 -194: ok 36537 -194: ok 36538 -194: ok 36539 -194: ok 36540 -194: ok 36541 -194: ok 36542 -194: ok 36543 -194: ok 36544 -194: ok 36545 -194: ok 36546 -194: ok 36547 -194: ok 36548 -194: ok 36549 -194: ok 36550 -194: ok 36551 -194: ok 36552 -194: ok 36553 -194: ok 36554 -194: ok 36555 -194: ok 36556 -194: ok 36557 -194: ok 36558 -194: ok 36559 -194: ok 36560 -194: ok 36561 -194: ok 36562 -194: ok 36563 -194: ok 36564 -194: ok 36565 -194: ok 36566 -194: ok 36567 -194: ok 36568 -194: ok 36569 -194: ok 36570 -194: ok 36571 -194: ok 36572 -194: ok 36573 -194: ok 36574 -194: ok 36575 -194: ok 36576 -194: ok 36577 -194: ok 36578 -194: ok 36579 -194: ok 36580 -194: ok 36581 -194: ok 36582 -194: ok 36583 -194: ok 36584 -194: ok 36585 -194: ok 36586 -194: ok 36587 -194: ok 36588 -194: ok 36589 -194: ok 36590 -194: ok 36591 -194: ok 36592 -194: ok 36593 -194: ok 36594 -194: ok 36595 -194: ok 36596 -194: ok 36597 -194: ok 36598 -194: ok 36599 -194: ok 36600 -194: ok 36601 -194: ok 36602 -194: ok 36603 -194: ok 36604 -194: ok 36605 -194: ok 36606 -194: ok 36607 -194: ok 36608 -194: ok 36609 -194: ok 36610 -194: ok 36611 -194: ok 36612 -194: ok 36613 -194: ok 36614 -194: ok 36615 -194: ok 36616 -194: ok 36617 -194: ok 36618 -194: ok 36619 -194: ok 36620 -194: ok 36621 -194: ok 36622 -194: ok 36623 -194: ok 36624 -194: ok 36625 -194: ok 36626 -194: ok 36627 -194: ok 36628 -194: ok 36629 -194: ok 36630 -194: ok 36631 -194: ok 36632 -194: ok 36633 -194: ok 36634 -194: ok 36635 -194: ok 36636 -194: ok 36637 -194: ok 36638 -194: ok 36639 -194: ok 36640 -194: ok 36641 -194: ok 36642 -194: ok 36643 -194: ok 36644 -194: ok 36645 -194: ok 36646 -194: ok 36647 -194: ok 36648 -194: ok 36649 -194: ok 36650 -194: ok 36651 -194: ok 36652 -194: ok 36653 -194: ok 36654 -194: ok 36655 -194: ok 36656 -194: ok 36657 -194: ok 36658 -194: ok 36659 -194: ok 36660 -194: ok 36661 -194: ok 36662 -194: ok 36663 -194: ok 36664 -194: ok 36665 -194: ok 36666 -194: ok 36667 -194: ok 36668 -194: ok 36669 -194: ok 36670 -194: ok 36671 -194: ok 36672 -194: ok 36673 -194: ok 36674 -194: ok 36675 -194: ok 36676 -194: ok 36677 -194: ok 36678 -194: ok 36679 -194: ok 36680 -194: ok 36681 -194: ok 36682 -194: ok 36683 -194: ok 36684 -194: ok 36685 -194: ok 36686 -194: ok 36687 -194: ok 36688 -194: ok 36689 -194: ok 36690 -194: ok 36691 -194: ok 36692 -194: ok 36693 -194: ok 36694 -194: ok 36695 -194: ok 36696 -194: ok 36697 -194: ok 36698 -194: ok 36699 -194: ok 36700 -194: ok 36701 -194: ok 36702 -194: ok 36703 -194: ok 36704 -194: ok 36705 -194: ok 36706 -194: ok 36707 -194: ok 36708 -194: ok 36709 -194: ok 36710 -194: ok 36711 -194: ok 36712 -194: ok 36713 -194: ok 36714 -194: ok 36715 -194: ok 36716 -194: ok 36717 -194: ok 36718 -194: ok 36719 -194: ok 36720 -194: ok 36721 -194: ok 36722 -194: ok 36723 -194: ok 36724 -194: ok 36725 -194: ok 36726 -194: ok 36727 -194: ok 36728 -194: ok 36729 -194: ok 36730 -194: ok 36731 -194: ok 36732 -194: ok 36733 -194: ok 36734 -194: ok 36735 -194: ok 36736 -194: ok 36737 -194: ok 36738 -194: ok 36739 -194: ok 36740 -194: ok 36741 -194: ok 36742 -194: ok 36743 -194: ok 36744 -194: ok 36745 -194: ok 36746 -194: ok 36747 -194: ok 36748 -194: ok 36749 -194: ok 36750 -194: ok 36751 -194: ok 36752 -194: ok 36753 -194: ok 36754 -194: ok 36755 -194: ok 36756 -194: ok 36757 -194: ok 36758 -194: ok 36759 -194: ok 36760 -194: ok 36761 -194: ok 36762 -194: ok 36763 -194: ok 36764 -194: ok 36765 -194: ok 36766 -194: ok 36767 -194: ok 36768 -194: ok 36769 -194: ok 36770 -194: ok 36771 -194: ok 36772 -194: ok 36773 -194: ok 36774 -194: ok 36775 -194: ok 36776 -194: ok 36777 -194: ok 36778 -194: ok 36779 -194: ok 36780 -194: ok 36781 -194: ok 36782 -194: ok 36783 -194: ok 36784 -194: ok 36785 -194: ok 36786 -194: ok 36787 -194: ok 36788 -194: ok 36789 -194: ok 36790 -194: ok 36791 -194: ok 36792 -194: ok 36793 -194: ok 36794 -194: ok 36795 -194: ok 36796 -194: ok 36797 -194: ok 36798 -194: ok 36799 -194: ok 36800 -194: ok 36801 -194: ok 36802 -194: ok 36803 -194: ok 36804 -194: ok 36805 -194: ok 36806 -194: ok 36807 -194: ok 36808 -194: ok 36809 -194: ok 36810 -194: ok 36811 -194: ok 36812 -194: ok 36813 -194: ok 36814 -194: ok 36815 -194: ok 36816 -194: ok 36817 -194: ok 36818 -194: ok 36819 -194: ok 36820 -194: ok 36821 -194: ok 36822 -194: ok 36823 -194: ok 36824 -194: ok 36825 -194: ok 36826 -194: ok 36827 -194: ok 36828 -194: ok 36829 -194: ok 36830 -194: ok 36831 -194: ok 36832 -194: ok 36833 -194: ok 36834 -194: ok 36835 -194: ok 36836 -194: ok 36837 -194: ok 36838 -194: ok 36839 -194: ok 36840 -194: ok 36841 -194: ok 36842 -194: ok 36843 -194: ok 36844 -194: ok 36845 -194: ok 36846 -194: ok 36847 -194: ok 36848 -194: ok 36849 -194: ok 36850 -194: ok 36851 -194: ok 36852 -194: ok 36853 -194: ok 36854 -194: ok 36855 -194: ok 36856 -194: ok 36857 -194: ok 36858 -194: ok 36859 -194: ok 36860 -194: ok 36861 -194: ok 36862 -194: ok 36863 -194: ok 36864 -194: ok 36865 -194: ok 36866 -194: ok 36867 -194: ok 36868 -194: ok 36869 -194: ok 36870 -194: ok 36871 -194: ok 36872 -194: ok 36873 -194: ok 36874 -194: ok 36875 -194: ok 36876 -194: ok 36877 -194: ok 36878 -194: ok 36879 -194: ok 36880 -194: ok 36881 -194: ok 36882 -194: ok 36883 -194: ok 36884 -194: ok 36885 -194: ok 36886 -194: ok 36887 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36954 -194: ok 36955 -194: ok 36956 -194: ok 36957 -194: ok 36958 -194: ok 36959 -194: ok 36960 -194: ok 36961 -194: ok 36962 -194: ok 36963 -194: ok 36964 -194: ok 36965 -194: ok 36966 -194: ok 36967 -194: ok 36968 -194: ok 36969 -194: ok 36970 -194: ok 36971 -194: ok 36972 -194: ok 36973 -194: ok 36974 -194: ok 36975 -194: ok 36976 -194: ok 36977 -194: ok 36978 -194: ok 36979 -194: ok 36980 -194: ok 36981 -194: ok 36982 -194: ok 36983 -194: ok 36984 -194: ok 36985 -194: ok 36986 -194: ok 36987 -194: ok 36988 -194: ok 36989 -194: ok 36990 -194: ok 36991 -194: ok 36992 -194: ok 36993 -194: ok 36994 -194: ok 36995 -194: ok 36996 -194: ok 36997 -194: ok 36998 -194: ok 36999 -194: ok 37000 -194: ok 37001 -194: ok 37002 -194: ok 37003 -194: ok 37004 -194: ok 37005 -194: ok 37006 -194: ok 37007 -194: ok 37008 -194: ok 37009 -194: ok 37010 -194: ok 37011 -194: ok 37012 -194: ok 37013 -194: ok 37014 -194: ok 37015 -194: ok 37016 -194: ok 37017 -194: ok 37018 -194: ok 37019 -194: ok 37020 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37087 -194: ok 37088 -194: ok 37089 -194: ok 37090 -194: ok 37091 -194: ok 37092 -194: ok 37093 -194: ok 37094 -194: ok 37095 -194: ok 37096 -194: ok 37097 -194: ok 37098 -194: ok 37099 -194: ok 37100 -194: ok 37101 -194: ok 37102 -194: ok 37103 -194: ok 37104 -194: ok 37105 -194: ok 37106 -194: ok 37107 -194: ok 37108 -194: ok 37109 -194: ok 37110 -194: ok 37111 -194: ok 37112 -194: ok 37113 -194: ok 37114 -194: ok 37115 -194: ok 37116 -194: ok 37117 -194: ok 37118 -194: ok 37119 -194: ok 37120 -194: ok 37121 -194: ok 37122 -194: ok 37123 -194: ok 37124 -194: ok 37125 -194: ok 37126 -194: ok 37127 -194: ok 37128 -194: ok 37129 -194: ok 37130 -194: ok 37131 -194: ok 37132 -194: ok 37133 -194: ok 37134 -194: ok 37135 -194: ok 37136 -194: ok 37137 -194: ok 37138 -194: ok 37139 -194: ok 37140 -194: ok 37141 -194: ok 37142 -194: ok 37143 -194: ok 37144 -194: ok 37145 -194: ok 37146 -194: ok 37147 -194: ok 37148 -194: ok 37149 -194: ok 37150 -194: ok 37151 -194: ok 37152 -194: ok 37153 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37220 -194: ok 37221 -194: ok 37222 -194: ok 37223 -194: ok 37224 -194: ok 37225 -194: ok 37226 -194: ok 37227 -194: ok 37228 -194: ok 37229 -194: ok 37230 -194: ok 37231 -194: ok 37232 -194: ok 37233 -194: ok 37234 -194: ok 37235 -194: ok 37236 -194: ok 37237 -194: ok 37238 -194: ok 37239 -194: ok 37240 -194: ok 37241 -194: ok 37242 -194: ok 37243 -194: ok 37244 -194: ok 37245 -194: ok 37246 -194: ok 37247 -194: ok 37248 -194: ok 37249 -194: ok 37250 -194: ok 37251 -194: ok 37252 -194: ok 37253 -194: ok 37254 -194: ok 37255 -194: ok 37256 -194: ok 37257 -194: ok 37258 -194: ok 37259 -194: ok 37260 -194: ok 37261 -194: ok 37262 -194: ok 37263 -194: ok 37264 -194: ok 37265 -194: ok 37266 -194: ok 37267 -194: ok 37268 -194: ok 37269 -194: ok 37270 -194: ok 37271 -194: ok 37272 -194: ok 37273 -194: ok 37274 -194: ok 37275 -194: ok 37276 -194: ok 37277 -194: ok 37278 -194: ok 37279 -194: ok 37280 -194: ok 37281 -194: ok 37282 -194: ok 37283 -194: ok 37284 -194: ok 37285 -194: ok 37286 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37353 -194: ok 37354 -194: ok 37355 -194: ok 37356 -194: ok 37357 -194: ok 37358 -194: ok 37359 -194: ok 37360 -194: ok 37361 -194: ok 37362 -194: ok 37363 -194: ok 37364 -194: ok 37365 -194: ok 37366 -194: ok 37367 -194: ok 37368 -194: ok 37369 -194: ok 37370 -194: ok 37371 -194: ok 37372 -194: ok 37373 -194: ok 37374 -194: ok 37375 -194: ok 37376 -194: ok 37377 -194: ok 37378 -194: ok 37379 -194: ok 37380 -194: ok 37381 -194: ok 37382 -194: ok 37383 -194: ok 37384 -194: ok 37385 -194: ok 37386 -194: ok 37387 -194: ok 37388 -194: ok 37389 -194: ok 37390 -194: ok 37391 -194: ok 37392 -194: ok 37393 -194: ok 37394 -194: ok 37395 -194: ok 37396 -194: ok 37397 -194: ok 37398 -194: ok 37399 -194: ok 37400 -194: ok 37401 -194: ok 37402 -194: ok 37403 -194: ok 37404 -194: ok 37405 -194: ok 37406 -194: ok 37407 -194: ok 37408 -194: ok 37409 -194: ok 37410 -194: ok 37411 -194: ok 37412 -194: ok 37413 -194: ok 37414 -194: ok 37415 -194: ok 37416 -194: ok 37417 -194: ok 37418 -194: ok 37419 -194: ok 37420 -194: ok 37421 -194: ok 37422 -194: ok 37423 -194: ok 37424 -194: ok 37425 -194: ok 37426 -194: ok 37427 -194: ok 37428 -194: ok 37429 -194: ok 37430 -194: ok 37431 -194: ok 37432 -194: ok 37433 -194: ok 37434 -194: ok 37435 -194: ok 37436 -194: ok 37437 -194: ok 37438 -194: ok 37439 -194: ok 37440 -194: ok 37441 -194: ok 37442 -194: ok 37443 -194: ok 37444 -194: ok 37445 -194: ok 37446 -194: ok 37447 -194: ok 37448 -194: ok 37449 -194: ok 37450 -194: ok 37451 -194: ok 37452 -194: ok 37453 -194: ok 37454 -194: ok 37455 -194: ok 37456 -194: ok 37457 -194: ok 37458 -194: ok 37459 -194: ok 37460 -194: ok 37461 -194: ok 37462 -194: ok 37463 -194: ok 37464 -194: ok 37465 -194: ok 37466 -194: ok 37467 -194: ok 37468 -194: ok 37469 -194: ok 37470 -194: ok 37471 -194: ok 37472 -194: ok 37473 -194: ok 37474 -194: ok 37475 -194: ok 37476 -194: ok 37477 -194: ok 37478 -194: ok 37479 -194: ok 37480 -194: ok 37481 -194: ok 37482 -194: ok 37483 -194: ok 37484 -194: ok 37485 -194: ok 37486 -194: ok 37487 -194: ok 37488 -194: ok 37489 -194: ok 37490 -194: ok 37491 -194: ok 37492 -194: ok 37493 -194: ok 37494 -194: ok 37495 -194: ok 37496 -194: ok 37497 -194: ok 37498 -194: ok 37499 -194: ok 37500 -194: ok 37501 -194: ok 37502 -194: ok 37503 -194: ok 37504 -194: ok 37505 -194: ok 37506 -194: ok 37507 -194: ok 37508 -194: ok 37509 -194: ok 37510 -194: ok 37511 -194: ok 37512 -194: ok 37513 -194: ok 37514 -194: ok 37515 -194: ok 37516 -194: ok 37517 -194: ok 37518 -194: ok 37519 -194: ok 37520 -194: ok 37521 -194: ok 37522 -194: ok 37523 -194: ok 37524 -194: ok 37525 -194: ok 37526 -194: ok 37527 -194: ok 37528 -194: ok 37529 -194: ok 37530 -194: ok 37531 -194: ok 37532 -194: ok 37533 -194: ok 37534 -194: ok 37535 -194: ok 37536 -194: ok 37537 -194: ok 37538 -194: ok 37539 -194: ok 37540 -194: ok 37541 -194: ok 37542 -194: ok 37543 -194: ok 37544 -194: ok 37545 -194: ok 37546 -194: ok 37547 -194: ok 37548 -194: ok 37549 -194: ok 37550 -194: ok 37551 -194: ok 37552 -194: ok 37553 -194: ok 37554 -194: ok 37555 -194: ok 37556 -194: ok 37557 -194: ok 37558 -194: ok 37559 -194: ok 37560 -194: ok 37561 -194: ok 37562 -194: ok 37563 -194: ok 37564 -194: ok 37565 -194: ok 37566 -194: ok 37567 -194: ok 37568 -194: ok 37569 -194: ok 37570 -194: ok 37571 -194: ok 37572 -194: ok 37573 -194: ok 37574 -194: ok 37575 -194: ok 37576 -194: ok 37577 -194: ok 37578 -194: ok 37579 -194: ok 37580 -194: ok 37581 -194: ok 37582 -194: ok 37583 -194: ok 37584 -194: ok 37585 -194: ok 37586 -194: ok 37587 -194: ok 37588 -194: ok 37589 -194: ok 37590 -194: ok 37591 -194: ok 37592 -194: ok 37593 -194: ok 37594 -194: ok 37595 -194: ok 37596 -194: ok 37597 -194: ok 37598 -194: ok 37599 -194: ok 37600 -194: ok 37601 -194: ok 37602 -194: ok 37603 -194: ok 37604 -194: ok 37605 -194: ok 37606 -194: ok 37607 -194: ok 37608 -194: ok 37609 -194: ok 37610 -194: ok 37611 -194: ok 37612 -194: ok 37613 -194: ok 37614 -194: ok 37615 -194: ok 37616 -194: ok 37617 -194: ok 37618 -194: ok 37619 -194: ok 37620 -194: ok 37621 -194: ok 37622 -194: ok 37623 -194: ok 37624 -194: ok 37625 -194: ok 37626 -194: ok 37627 -194: ok 37628 -194: ok 37629 -194: ok 37630 -194: ok 37631 -194: ok 37632 -194: ok 37633 -194: ok 37634 -194: ok 37635 -194: ok 37636 -194: ok 37637 -194: ok 37638 -194: ok 37639 -194: ok 37640 -194: ok 37641 -194: ok 37642 -194: ok 37643 -194: ok 37644 -194: ok 37645 -194: ok 37646 -194: ok 37647 -194: ok 37648 -194: ok 37649 -194: ok 37650 -194: ok 37651 -194: ok 37652 -194: ok 37653 -194: ok 37654 -194: ok 37655 -194: ok 37656 -194: ok 37657 -194: ok 37658 -194: ok 37659 -194: ok 37660 -194: ok 37661 -194: ok 37662 -194: ok 37663 -194: ok 37664 -194: ok 37665 -194: ok 37666 -194: ok 37667 -194: ok 37668 -194: ok 37669 -194: ok 37670 -194: ok 37671 -194: ok 37672 -194: ok 37673 -194: ok 37674 -194: ok 37675 -194: ok 37676 -194: ok 37677 -194: ok 37678 -194: ok 37679 -194: ok 37680 -194: ok 37681 -194: ok 37682 -194: ok 37683 -194: ok 37684 -194: ok 37685 -194: ok 37686 -194: ok 37687 -194: ok 37688 -194: ok 37689 -194: ok 37690 -194: ok 37691 -194: ok 37692 -194: ok 37693 -194: ok 37694 -194: ok 37695 -194: ok 37696 -194: ok 37697 -194: ok 37698 -194: ok 37699 -194: ok 37700 -194: ok 37701 -194: ok 37702 -194: ok 37703 -194: ok 37704 -194: ok 37705 -194: ok 37706 -194: ok 37707 -194: ok 37708 -194: ok 37709 -194: ok 37710 -194: ok 37711 -194: ok 37712 -194: ok 37713 -194: ok 37714 -194: ok 37715 -194: ok 37716 -194: ok 37717 -194: ok 37718 -194: ok 37719 -194: ok 37720 -194: ok 37721 -194: ok 37722 -194: ok 37723 -194: ok 37724 -194: ok 37725 -194: ok 37726 -194: ok 37727 -194: ok 37728 -194: ok 37729 -194: ok 37730 -194: ok 37731 -194: ok 37732 -194: ok 37733 -194: ok 37734 -194: ok 37735 -194: ok 37736 -194: ok 37737 -194: ok 37738 -194: ok 37739 -194: ok 37740 -194: ok 37741 -194: ok 37742 -194: ok 37743 -194: ok 37744 -194: ok 37745 -194: ok 37746 -194: ok 37747 -194: ok 37748 -194: ok 37749 -194: ok 37750 -194: ok 37751 -194: ok 37752 -194: ok 37753 -194: ok 37754 -194: ok 37755 -194: ok 37756 -194: ok 37757 -194: ok 37758 -194: ok 37759 -194: ok 37760 -194: ok 37761 -194: ok 37762 -194: ok 37763 -194: ok 37764 -194: ok 37765 -194: ok 37766 -194: ok 37767 -194: ok 37768 -194: ok 37769 -194: ok 37770 -194: ok 37771 -194: ok 37772 -194: ok 37773 -194: ok 37774 -194: ok 37775 -194: ok 37776 -194: ok 37777 -194: ok 37778 -194: ok 37779 -194: ok 37780 -194: ok 37781 -194: ok 37782 -194: ok 37783 -194: ok 37784 -194: ok 37785 -194: ok 37786 -194: ok 37787 -194: ok 37788 -194: ok 37789 -194: ok 37790 -194: ok 37791 -194: ok 37792 -194: ok 37793 -194: ok 37794 -194: ok 37795 -194: ok 37796 -194: ok 37797 -194: ok 37798 -194: ok 37799 -194: ok 37800 -194: ok 37801 -194: ok 37802 -194: ok 37803 -194: ok 37804 -194: ok 37805 -194: ok 37806 -194: ok 37807 -194: ok 37808 -194: ok 37809 -194: ok 37810 -194: ok 37811 -194: ok 37812 -194: ok 37813 -194: ok 37814 -194: ok 37815 -194: ok 37816 -194: ok 37817 -194: ok 37818 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38151 -194: ok 38152 -194: ok 38153 -194: ok 38154 -194: ok 38155 -194: ok 38156 -194: ok 38157 -194: ok 38158 -194: ok 38159 -194: ok 38160 -194: ok 38161 -194: ok 38162 -194: ok 38163 -194: ok 38164 -194: ok 38165 -194: ok 38166 -194: ok 38167 -194: ok 38168 -194: ok 38169 -194: ok 38170 -194: ok 38171 -194: ok 38172 -194: ok 38173 -194: ok 38174 -194: ok 38175 -194: ok 38176 -194: ok 38177 -194: ok 38178 -194: ok 38179 -194: ok 38180 -194: ok 38181 -194: ok 38182 -194: ok 38183 -194: ok 38184 -194: ok 38185 -194: ok 38186 -194: ok 38187 -194: ok 38188 -194: ok 38189 -194: ok 38190 -194: ok 38191 -194: ok 38192 -194: ok 38193 -194: ok 38194 -194: ok 38195 -194: ok 38196 -194: ok 38197 -194: ok 38198 -194: ok 38199 -194: ok 38200 -194: ok 38201 -194: ok 38202 -194: ok 38203 -194: ok 38204 -194: ok 38205 -194: ok 38206 -194: ok 38207 -194: ok 38208 -194: ok 38209 -194: ok 38210 -194: ok 38211 -194: ok 38212 -194: ok 38213 -194: ok 38214 -194: ok 38215 -194: ok 38216 -194: ok 38217 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38284 -194: ok 38285 -194: ok 38286 -194: ok 38287 -194: ok 38288 -194: ok 38289 -194: ok 38290 -194: ok 38291 -194: ok 38292 -194: ok 38293 -194: ok 38294 -194: ok 38295 -194: ok 38296 -194: ok 38297 -194: ok 38298 -194: ok 38299 -194: ok 38300 -194: ok 38301 -194: ok 38302 -194: ok 38303 -194: ok 38304 -194: ok 38305 -194: ok 38306 -194: ok 38307 -194: ok 38308 -194: ok 38309 -194: ok 38310 -194: ok 38311 -194: ok 38312 -194: ok 38313 -194: ok 38314 -194: ok 38315 -194: ok 38316 -194: ok 38317 -194: ok 38318 -194: ok 38319 -194: ok 38320 -194: ok 38321 -194: ok 38322 -194: ok 38323 -194: ok 38324 -194: ok 38325 -194: ok 38326 -194: ok 38327 -194: ok 38328 -194: ok 38329 -194: ok 38330 -194: ok 38331 -194: ok 38332 -194: ok 38333 -194: ok 38334 -194: ok 38335 -194: ok 38336 -194: ok 38337 -194: ok 38338 -194: ok 38339 -194: ok 38340 -194: ok 38341 -194: ok 38342 -194: ok 38343 -194: ok 38344 -194: ok 38345 -194: ok 38346 -194: ok 38347 -194: ok 38348 -194: ok 38349 -194: ok 38350 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38683 -194: ok 38684 -194: ok 38685 -194: ok 38686 -194: ok 38687 -194: ok 38688 -194: ok 38689 -194: ok 38690 -194: ok 38691 -194: ok 38692 -194: ok 38693 -194: ok 38694 -194: ok 38695 -194: ok 38696 -194: ok 38697 -194: ok 38698 -194: ok 38699 -194: ok 38700 -194: ok 38701 -194: ok 38702 -194: ok 38703 -194: ok 38704 -194: ok 38705 -194: ok 38706 -194: ok 38707 -194: ok 38708 -194: ok 38709 -194: ok 38710 -194: ok 38711 -194: ok 38712 -194: ok 38713 -194: ok 38714 -194: ok 38715 -194: ok 38716 -194: ok 38717 -194: ok 38718 -194: ok 38719 -194: ok 38720 -194: ok 38721 -194: ok 38722 -194: ok 38723 -194: ok 38724 -194: ok 38725 -194: ok 38726 -194: ok 38727 -194: ok 38728 -194: ok 38729 -194: ok 38730 -194: ok 38731 -194: ok 38732 -194: ok 38733 -194: ok 38734 -194: ok 38735 -194: ok 38736 -194: ok 38737 -194: ok 38738 -194: ok 38739 -194: ok 38740 -194: ok 38741 -194: ok 38742 -194: ok 38743 -194: ok 38744 -194: ok 38745 -194: ok 38746 -194: ok 38747 -194: ok 38748 -194: ok 38749 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39215 -194: ok 39216 -194: ok 39217 -194: ok 39218 -194: ok 39219 -194: ok 39220 -194: ok 39221 -194: ok 39222 -194: ok 39223 -194: ok 39224 -194: ok 39225 -194: ok 39226 -194: ok 39227 -194: ok 39228 -194: ok 39229 -194: ok 39230 -194: ok 39231 -194: ok 39232 -194: ok 39233 -194: ok 39234 -194: ok 39235 -194: ok 39236 -194: ok 39237 -194: ok 39238 -194: ok 39239 -194: ok 39240 -194: ok 39241 -194: ok 39242 -194: ok 39243 -194: ok 39244 -194: ok 39245 -194: ok 39246 -194: ok 39247 -194: ok 39248 -194: ok 39249 -194: ok 39250 -194: ok 39251 -194: ok 39252 -194: ok 39253 -194: ok 39254 -194: ok 39255 -194: ok 39256 -194: ok 39257 -194: ok 39258 -194: ok 39259 -194: ok 39260 -194: ok 39261 -194: ok 39262 -194: ok 39263 -194: ok 39264 -194: ok 39265 -194: ok 39266 -194: ok 39267 -194: ok 39268 -194: ok 39269 -194: ok 39270 -194: ok 39271 -194: ok 39272 -194: ok 39273 -194: ok 39274 -194: ok 39275 -194: ok 39276 -194: ok 39277 -194: ok 39278 -194: ok 39279 -194: ok 39280 -194: ok 39281 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39348 -194: ok 39349 -194: ok 39350 -194: ok 39351 -194: ok 39352 -194: ok 39353 -194: ok 39354 -194: ok 39355 -194: ok 39356 -194: ok 39357 -194: ok 39358 -194: ok 39359 -194: ok 39360 -194: ok 39361 -194: ok 39362 -194: ok 39363 -194: ok 39364 -194: ok 39365 -194: ok 39366 -194: ok 39367 -194: ok 39368 -194: ok 39369 -194: ok 39370 -194: ok 39371 -194: ok 39372 -194: ok 39373 -194: ok 39374 -194: ok 39375 -194: ok 39376 -194: ok 39377 -194: ok 39378 -194: ok 39379 -194: ok 39380 -194: ok 39381 -194: ok 39382 -194: ok 39383 -194: ok 39384 -194: ok 39385 -194: ok 39386 -194: ok 39387 -194: ok 39388 -194: ok 39389 -194: ok 39390 -194: ok 39391 -194: ok 39392 -194: ok 39393 -194: ok 39394 -194: ok 39395 -194: ok 39396 -194: ok 39397 -194: ok 39398 -194: ok 39399 -194: ok 39400 -194: ok 39401 -194: ok 39402 -194: ok 39403 -194: ok 39404 -194: ok 39405 -194: ok 39406 -194: ok 39407 -194: ok 39408 -194: ok 39409 -194: ok 39410 -194: ok 39411 -194: ok 39412 -194: ok 39413 -194: ok 39414 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39481 -194: ok 39482 -194: ok 39483 -194: ok 39484 -194: ok 39485 -194: ok 39486 -194: ok 39487 -194: ok 39488 -194: ok 39489 -194: ok 39490 -194: ok 39491 -194: ok 39492 -194: ok 39493 -194: ok 39494 -194: ok 39495 -194: ok 39496 -194: ok 39497 -194: ok 39498 -194: ok 39499 -194: ok 39500 -194: ok 39501 -194: ok 39502 -194: ok 39503 -194: ok 39504 -194: ok 39505 -194: ok 39506 -194: ok 39507 -194: ok 39508 -194: ok 39509 -194: ok 39510 -194: ok 39511 -194: ok 39512 -194: ok 39513 -194: ok 39514 -194: ok 39515 -194: ok 39516 -194: ok 39517 -194: ok 39518 -194: ok 39519 -194: ok 39520 -194: ok 39521 -194: ok 39522 -194: ok 39523 -194: ok 39524 -194: ok 39525 -194: ok 39526 -194: ok 39527 -194: ok 39528 -194: ok 39529 -194: ok 39530 -194: ok 39531 -194: ok 39532 -194: ok 39533 -194: ok 39534 -194: ok 39535 -194: ok 39536 -194: ok 39537 -194: ok 39538 -194: ok 39539 -194: ok 39540 -194: ok 39541 -194: ok 39542 -194: ok 39543 -194: ok 39544 -194: ok 39545 -194: ok 39546 -194: ok 39547 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42141 -194: ok 42142 -194: ok 42143 -194: ok 42144 -194: ok 42145 -194: ok 42146 -194: ok 42147 -194: ok 42148 -194: ok 42149 -194: ok 42150 -194: ok 42151 -194: ok 42152 -194: ok 42153 -194: ok 42154 -194: ok 42155 -194: ok 42156 -194: ok 42157 -194: ok 42158 -194: ok 42159 -194: ok 42160 -194: ok 42161 -194: ok 42162 -194: ok 42163 -194: ok 42164 -194: ok 42165 -194: ok 42166 -194: ok 42167 -194: ok 42168 -194: ok 42169 -194: ok 42170 -194: ok 42171 -194: ok 42172 -194: ok 42173 -194: ok 42174 -194: ok 42175 -194: ok 42176 -194: ok 42177 -194: ok 42178 -194: ok 42179 -194: ok 42180 -194: ok 42181 -194: ok 42182 -194: ok 42183 -194: ok 42184 -194: ok 42185 -194: ok 42186 -194: ok 42187 -194: ok 42188 -194: ok 42189 -194: ok 42190 -194: ok 42191 -194: ok 42192 -194: ok 42193 -194: ok 42194 -194: ok 42195 -194: ok 42196 -194: ok 42197 -194: ok 42198 -194: ok 42199 -194: ok 42200 -194: ok 42201 -194: ok 42202 -194: ok 42203 -194: ok 42204 -194: ok 42205 -194: ok 42206 -194: ok 42207 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44668 -194: ok 44669 -194: ok 44670 -194: ok 44671 -194: ok 44672 -194: ok 44673 -194: ok 44674 -194: ok 44675 -194: ok 44676 -194: ok 44677 -194: ok 44678 -194: ok 44679 -194: ok 44680 -194: ok 44681 -194: ok 44682 -194: ok 44683 -194: ok 44684 -194: ok 44685 -194: ok 44686 -194: ok 44687 -194: ok 44688 -194: ok 44689 -194: ok 44690 -194: ok 44691 -194: ok 44692 -194: ok 44693 -194: ok 44694 -194: ok 44695 -194: ok 44696 -194: ok 44697 -194: ok 44698 -194: ok 44699 -194: ok 44700 -194: ok 44701 -194: ok 44702 -194: ok 44703 -194: ok 44704 -194: ok 44705 -194: ok 44706 -194: ok 44707 -194: ok 44708 -194: ok 44709 -194: ok 44710 -194: ok 44711 -194: ok 44712 -194: ok 44713 -194: ok 44714 -194: ok 44715 -194: ok 44716 -194: ok 44717 -194: ok 44718 -194: ok 44719 -194: ok 44720 -194: ok 44721 -194: ok 44722 -194: ok 44723 -194: ok 44724 -194: ok 44725 -194: ok 44726 -194: ok 44727 -194: ok 44728 -194: ok 44729 -194: ok 44730 -194: ok 44731 -194: ok 44732 -194: ok 44733 -194: ok 44734 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-194: ok 44868 -194: ok 44869 -194: ok 44870 -194: ok 44871 -194: ok 44872 -194: ok 44873 -194: ok 44874 -194: ok 44875 -194: ok 44876 -194: ok 44877 -194: ok 44878 -194: ok 44879 -194: ok 44880 -194: ok 44881 -194: ok 44882 -194: ok 44883 -194: ok 44884 -194: ok 44885 -194: ok 44886 -194: ok 44887 -194: ok 44888 -194: ok 44889 -194: ok 44890 -194: ok 44891 -194: ok 44892 -194: ok 44893 -194: ok 44894 -194: ok 44895 -194: ok 44896 -194: ok 44897 -194: ok 44898 -194: ok 44899 -194: ok 44900 -194: ok 44901 -194: ok 44902 -194: ok 44903 -194: ok 44904 -194: ok 44905 -194: ok 44906 -194: ok 44907 -194: ok 44908 -194: ok 44909 -194: ok 44910 -194: ok 44911 -194: ok 44912 -194: ok 44913 -194: ok 44914 -194: ok 44915 -194: ok 44916 -194: ok 44917 -194: ok 44918 -194: ok 44919 -194: ok 44920 -194: ok 44921 -194: ok 44922 -194: ok 44923 -194: ok 44924 -194: ok 44925 -194: ok 44926 -194: ok 44927 -194: ok 44928 -194: ok 44929 -194: ok 44930 -194: ok 44931 -194: ok 44932 -194: ok 44933 -194: ok 44934 -194: ok 44935 -194: ok 44936 -194: ok 44937 -194: ok 44938 -194: ok 44939 -194: ok 44940 -194: ok 44941 -194: ok 44942 -194: ok 44943 -194: ok 44944 -194: ok 44945 -194: ok 44946 -194: ok 44947 -194: ok 44948 -194: ok 44949 -194: ok 44950 -194: ok 44951 -194: ok 44952 -194: ok 44953 -194: ok 44954 -194: ok 44955 -194: ok 44956 -194: ok 44957 -194: ok 44958 -194: ok 44959 -194: ok 44960 -194: ok 44961 -194: ok 44962 -194: ok 44963 -194: ok 44964 -194: ok 44965 -194: ok 44966 -194: ok 44967 -194: ok 44968 -194: ok 44969 -194: ok 44970 -194: ok 44971 -194: ok 44972 -194: ok 44973 -194: ok 44974 -194: ok 44975 -194: ok 44976 -194: ok 44977 -194: ok 44978 -194: ok 44979 -194: ok 44980 -194: ok 44981 -194: ok 44982 -194: ok 44983 -194: ok 44984 -194: ok 44985 -194: ok 44986 -194: ok 44987 -194: ok 44988 -194: ok 44989 -194: ok 44990 -194: ok 44991 -194: ok 44992 -194: ok 44993 -194: ok 44994 -194: ok 44995 -194: ok 44996 -194: ok 44997 -194: ok 44998 -194: ok 44999 -194: ok 45000 -194: ok 45001 -194: ok 45002 -194: ok 45003 -194: ok 45004 -194: ok 45005 -194: ok 45006 -194: ok 45007 -194: ok 45008 -194: ok 45009 -194: ok 45010 -194: ok 45011 -194: ok 45012 -194: ok 45013 -194: ok 45014 -194: ok 45015 -194: ok 45016 -194: ok 45017 -194: ok 45018 -194: ok 45019 -194: ok 45020 -194: ok 45021 -194: ok 45022 -194: ok 45023 -194: ok 45024 -194: ok 45025 -194: ok 45026 -194: ok 45027 -194: ok 45028 -194: ok 45029 -194: ok 45030 -194: ok 45031 -194: ok 45032 -194: ok 45033 -194: ok 45034 -194: ok 45035 -194: ok 45036 -194: ok 45037 -194: ok 45038 -194: ok 45039 -194: ok 45040 -194: ok 45041 -194: ok 45042 -194: ok 45043 -194: ok 45044 -194: ok 45045 -194: ok 45046 -194: ok 45047 -194: ok 45048 -194: ok 45049 -194: ok 45050 -194: ok 45051 -194: ok 45052 -194: ok 45053 -194: ok 45054 -194: ok 45055 -194: ok 45056 -194: ok 45057 -194: ok 45058 -194: ok 45059 -194: ok 45060 -194: ok 45061 -194: ok 45062 -194: ok 45063 -194: ok 45064 -194: ok 45065 -194: ok 45066 -194: ok 45067 -194: ok 45068 -194: ok 45069 -194: ok 45070 -194: ok 45071 -194: ok 45072 -194: ok 45073 -194: ok 45074 -194: ok 45075 -194: ok 45076 -194: ok 45077 -194: ok 45078 -194: ok 45079 -194: ok 45080 -194: ok 45081 -194: ok 45082 -194: ok 45083 -194: ok 45084 -194: ok 45085 -194: ok 45086 -194: ok 45087 -194: ok 45088 -194: ok 45089 -194: ok 45090 -194: ok 45091 -194: ok 45092 -194: ok 45093 -194: ok 45094 -194: ok 45095 -194: ok 45096 -194: ok 45097 -194: ok 45098 -194: ok 45099 -194: ok 45100 -194: ok 45101 -194: ok 45102 -194: ok 45103 -194: ok 45104 -194: ok 45105 -194: ok 45106 -194: ok 45107 -194: ok 45108 -194: ok 45109 -194: ok 45110 -194: ok 45111 -194: ok 45112 -194: ok 45113 -194: ok 45114 -194: ok 45115 -194: ok 45116 -194: ok 45117 -194: ok 45118 -194: ok 45119 -194: ok 45120 -194: ok 45121 -194: ok 45122 -194: ok 45123 -194: ok 45124 -194: ok 45125 -194: ok 45126 -194: ok 45127 -194: ok 45128 -194: ok 45129 -194: ok 45130 -194: ok 45131 -194: ok 45132 -194: ok 45133 -194: ok 45134 -194: ok 45135 -194: ok 45136 -194: ok 45137 -194: ok 45138 -194: ok 45139 -194: ok 45140 -194: ok 45141 -194: ok 45142 -194: ok 45143 -194: ok 45144 -194: ok 45145 -194: ok 45146 -194: ok 45147 -194: ok 45148 -194: ok 45149 -194: ok 45150 -194: ok 45151 -194: ok 45152 -194: ok 45153 -194: ok 45154 -194: ok 45155 -194: ok 45156 -194: ok 45157 -194: ok 45158 -194: ok 45159 -194: ok 45160 -194: ok 45161 -194: ok 45162 -194: ok 45163 -194: ok 45164 -194: ok 45165 -194: ok 45166 -194: ok 45167 -194: ok 45168 -194: ok 45169 -194: ok 45170 -194: ok 45171 -194: ok 45172 -194: ok 45173 -194: ok 45174 -194: ok 45175 -194: ok 45176 -194: ok 45177 -194: ok 45178 -194: ok 45179 -194: ok 45180 -194: ok 45181 -194: ok 45182 -194: ok 45183 -194: ok 45184 -194: ok 45185 -194: ok 45186 -194: ok 45187 -194: ok 45188 -194: ok 45189 -194: ok 45190 -194: ok 45191 -194: ok 45192 -194: ok 45193 -194: ok 45194 -194: ok 45195 -194: ok 45196 -194: ok 45197 -194: ok 45198 -194: ok 45199 -194: ok 45200 -194: ok 45201 -194: ok 45202 -194: ok 45203 -194: ok 45204 -194: ok 45205 -194: ok 45206 -194: ok 45207 -194: ok 45208 -194: ok 45209 -194: ok 45210 -194: ok 45211 -194: ok 45212 -194: ok 45213 -194: ok 45214 -194: ok 45215 -194: ok 45216 -194: ok 45217 -194: ok 45218 -194: ok 45219 -194: ok 45220 -194: ok 45221 -194: ok 45222 -194: ok 45223 -194: ok 45224 -194: ok 45225 -194: ok 45226 -194: ok 45227 -194: ok 45228 -194: ok 45229 -194: ok 45230 -194: ok 45231 -194: ok 45232 -194: ok 45233 -194: ok 45234 -194: ok 45235 -194: ok 45236 -194: ok 45237 -194: ok 45238 -194: ok 45239 -194: ok 45240 -194: ok 45241 -194: ok 45242 -194: ok 45243 -194: ok 45244 -194: ok 45245 -194: ok 45246 -194: ok 45247 -194: ok 45248 -194: ok 45249 -194: ok 45250 -194: ok 45251 -194: ok 45252 -194: ok 45253 -194: ok 45254 -194: ok 45255 -194: ok 45256 -194: ok 45257 -194: ok 45258 -194: ok 45259 -194: ok 45260 -194: ok 45261 -194: ok 45262 -194: ok 45263 -194: ok 45264 -194: ok 45265 -194: ok 45266 -194: ok 45267 -194: ok 45268 -194: ok 45269 -194: ok 45270 -194: ok 45271 -194: ok 45272 -194: ok 45273 -194: ok 45274 -194: ok 45275 -194: ok 45276 -194: ok 45277 -194: ok 45278 -194: ok 45279 -194: ok 45280 -194: ok 45281 -194: ok 45282 -194: ok 45283 -194: ok 45284 -194: ok 45285 -194: ok 45286 -194: ok 45287 -194: ok 45288 -194: ok 45289 -194: ok 45290 -194: ok 45291 -194: ok 45292 -194: ok 45293 -194: ok 45294 -194: ok 45295 -194: ok 45296 -194: ok 45297 -194: ok 45298 -194: ok 45299 -194: ok 45300 -194: ok 45301 -194: ok 45302 -194: ok 45303 -194: ok 45304 -194: ok 45305 -194: ok 45306 -194: ok 45307 -194: ok 45308 -194: ok 45309 -194: ok 45310 -194: ok 45311 -194: ok 45312 -194: ok 45313 -194: ok 45314 -194: ok 45315 -194: ok 45316 -194: ok 45317 -194: ok 45318 -194: ok 45319 -194: ok 45320 -194: ok 45321 -194: ok 45322 -194: ok 45323 -194: ok 45324 -194: ok 45325 -194: ok 45326 -194: ok 45327 -194: ok 45328 -194: ok 45329 -194: ok 45330 -194: ok 45331 -194: ok 45332 -194: ok 45333 -194: ok 45334 -194: ok 45335 -194: ok 45336 -194: ok 45337 -194: ok 45338 -194: ok 45339 -194: ok 45340 -194: ok 45341 -194: ok 45342 -194: ok 45343 -194: ok 45344 -194: ok 45345 -194: ok 45346 -194: ok 45347 -194: ok 45348 -194: ok 45349 -194: ok 45350 -194: ok 45351 -194: ok 45352 -194: ok 45353 -194: ok 45354 -194: ok 45355 -194: ok 45356 -194: ok 45357 -194: ok 45358 -194: ok 45359 -194: ok 45360 -194: ok 45361 -194: ok 45362 -194: ok 45363 -194: ok 45364 -194: ok 45365 -194: ok 45366 -194: ok 45367 -194: ok 45368 -194: ok 45369 -194: ok 45370 -194: ok 45371 -194: ok 45372 -194: ok 45373 -194: ok 45374 -194: ok 45375 -194: ok 45376 -194: ok 45377 -194: ok 45378 -194: ok 45379 -194: ok 45380 -194: ok 45381 -194: ok 45382 -194: ok 45383 -194: ok 45384 -194: ok 45385 -194: ok 45386 -194: ok 45387 -194: ok 45388 -194: ok 45389 -194: ok 45390 -194: ok 45391 -194: ok 45392 -194: ok 45393 -194: ok 45394 -194: ok 45395 -194: ok 45396 -194: ok 45397 -194: ok 45398 -194: ok 45399 -194: ok 45400 -194: ok 45401 -194: ok 45402 -194: ok 45403 -194: ok 45404 -194: ok 45405 -194: ok 45406 -194: ok 45407 -194: ok 45408 -194: ok 45409 -194: ok 45410 -194: ok 45411 -194: ok 45412 -194: ok 45413 -194: ok 45414 -194: ok 45415 -194: ok 45416 -194: ok 45417 -194: ok 45418 -194: ok 45419 -194: ok 45420 -194: ok 45421 -194: ok 45422 -194: ok 45423 -194: ok 45424 -194: ok 45425 -194: ok 45426 -194: ok 45427 -194: ok 45428 -194: ok 45429 -194: ok 45430 -194: ok 45431 -194: ok 45432 -194: ok 45433 -194: ok 45434 -194: ok 45435 -194: ok 45436 -194: ok 45437 -194: ok 45438 -194: ok 45439 -194: ok 45440 -194: ok 45441 -194: ok 45442 -194: ok 45443 -194: ok 45444 -194: ok 45445 -194: ok 45446 -194: ok 45447 -194: ok 45448 -194: ok 45449 -194: ok 45450 -194: ok 45451 -194: ok 45452 -194: ok 45453 -194: ok 45454 -194: ok 45455 -194: ok 45456 -194: ok 45457 -194: ok 45458 -194: ok 45459 -194: ok 45460 -194: ok 45461 -194: ok 45462 -194: ok 45463 -194: ok 45464 -194: ok 45465 -194: ok 45466 -194: ok 45467 -194: ok 45468 -194: ok 45469 -194: ok 45470 -194: ok 45471 -194: ok 45472 -194: ok 45473 -194: ok 45474 -194: ok 45475 -194: ok 45476 -194: ok 45477 -194: ok 45478 -194: ok 45479 -194: ok 45480 -194: ok 45481 -194: ok 45482 -194: ok 45483 -194: ok 45484 -194: ok 45485 -194: ok 45486 -194: ok 45487 -194: ok 45488 -194: ok 45489 -194: ok 45490 -194: ok 45491 -194: ok 45492 -194: ok 45493 -194: ok 45494 -194: ok 45495 -194: ok 45496 -194: ok 45497 -194: ok 45498 -194: ok 45499 -194: ok 45500 -194: ok 45501 -194: ok 45502 -194: ok 45503 -194: ok 45504 -194: ok 45505 -194: ok 45506 -194: ok 45507 -194: ok 45508 -194: ok 45509 -194: ok 45510 -194: ok 45511 -194: ok 45512 -194: ok 45513 -194: ok 45514 -194: ok 45515 -194: ok 45516 -194: ok 45517 -194: ok 45518 -194: ok 45519 -194: ok 45520 -194: ok 45521 -194: ok 45522 -194: ok 45523 -194: ok 45524 -194: ok 45525 -194: ok 45526 -194: ok 45527 -194: ok 45528 -194: ok 45529 -194: ok 45530 -194: ok 45531 -194: ok 45532 -194: ok 45533 -194: ok 45534 -194: ok 45535 -194: ok 45536 -194: ok 45537 -194: ok 45538 -194: ok 45539 -194: ok 45540 -194: ok 45541 -194: ok 45542 -194: ok 45543 -194: ok 45544 -194: ok 45545 -194: ok 45546 -194: ok 45547 -194: ok 45548 -194: ok 45549 -194: ok 45550 -194: ok 45551 -194: ok 45552 -194: ok 45553 -194: ok 45554 -194: ok 45555 -194: ok 45556 -194: ok 45557 -194: ok 45558 -194: ok 45559 -194: ok 45560 -194: ok 45561 -194: ok 45562 -194: ok 45563 -194: ok 45564 -194: ok 45565 -194: ok 45566 -194: ok 45567 -194: ok 45568 -194: ok 45569 -194: ok 45570 -194: ok 45571 -194: ok 45572 -194: ok 45573 -194: ok 45574 -194: ok 45575 -194: ok 45576 -194: ok 45577 -194: ok 45578 -194: ok 45579 -194: ok 45580 -194: ok 45581 -194: ok 45582 -194: ok 45583 -194: ok 45584 -194: ok 45585 -194: ok 45586 -194: ok 45587 -194: ok 45588 -194: ok 45589 -194: ok 45590 -194: ok 45591 -194: ok 45592 -194: ok 45593 -194: ok 45594 -194: ok 45595 -194: ok 45596 -194: ok 45597 -194: ok 45598 -194: ok 45599 -194: ok 45600 -194: ok 45601 -194: ok 45602 -194: ok 45603 -194: ok 45604 -194: ok 45605 -194: ok 45606 -194: ok 45607 -194: ok 45608 -194: ok 45609 -194: ok 45610 -194: ok 45611 -194: ok 45612 -194: ok 45613 -194: ok 45614 -194: ok 45615 -194: ok 45616 -194: ok 45617 -194: ok 45618 -194: ok 45619 -194: ok 45620 -194: ok 45621 -194: ok 45622 -194: ok 45623 -194: ok 45624 -194: ok 45625 -194: ok 45626 -194: ok 45627 -194: ok 45628 -194: ok 45629 -194: ok 45630 -194: ok 45631 -194: ok 45632 -194: ok 45633 -194: ok 45634 -194: ok 45635 -194: ok 45636 -194: ok 45637 -194: ok 45638 -194: ok 45639 -194: ok 45640 -194: ok 45641 -194: ok 45642 -194: ok 45643 -194: ok 45644 -194: ok 45645 -194: ok 45646 -194: ok 45647 -194: ok 45648 -194: ok 45649 -194: ok 45650 -194: ok 45651 -194: ok 45652 -194: ok 45653 -194: ok 45654 -194: ok 45655 -194: ok 45656 -194: ok 45657 -194: ok 45658 -194: ok 45659 -194: ok 45660 -194: ok 45661 -194: ok 45662 -194: ok 45663 -194: ok 45664 -194: ok 45665 -194: ok 45666 -194: ok 45667 -194: ok 45668 -194: ok 45669 -194: ok 45670 -194: ok 45671 -194: ok 45672 -194: ok 45673 -194: ok 45674 -194: ok 45675 -194: ok 45676 -194: ok 45677 -194: ok 45678 -194: ok 45679 -194: ok 45680 -194: ok 45681 -194: ok 45682 -194: ok 45683 -194: ok 45684 -194: ok 45685 -194: ok 45686 -194: ok 45687 -194: ok 45688 -194: ok 45689 -194: ok 45690 -194: ok 45691 -194: ok 45692 -194: ok 45693 -194: ok 45694 -194: ok 45695 -194: ok 45696 -194: ok 45697 -194: ok 45698 -194: ok 45699 -194: ok 45700 -194: ok 45701 -194: ok 45702 -194: ok 45703 -194: ok 45704 -194: ok 45705 -194: ok 45706 -194: ok 45707 -194: ok 45708 -194: ok 45709 -194: ok 45710 -194: ok 45711 -194: ok 45712 -194: ok 45713 -194: ok 45714 -194: ok 45715 -194: ok 45716 -194: ok 45717 -194: ok 45718 -194: ok 45719 -194: ok 45720 -194: ok 45721 -194: ok 45722 -194: ok 45723 -194: ok 45724 -194: ok 45725 -194: ok 45726 -194: ok 45727 -194: ok 45728 -194: ok 45729 -194: ok 45730 -194: ok 45731 -194: ok 45732 -194: ok 45733 -194: ok 45734 -194: ok 45735 -194: ok 45736 -194: ok 45737 -194: ok 45738 -194: ok 45739 -194: ok 45740 -194: ok 45741 -194: ok 45742 -194: ok 45743 -194: ok 45744 -194: ok 45745 -194: ok 45746 -194: ok 45747 -194: ok 45748 -194: ok 45749 -194: ok 45750 -194: ok 45751 -194: ok 45752 -194: ok 45753 -194: ok 45754 -194: ok 45755 -194: ok 45756 -194: ok 45757 -194: ok 45758 -194: ok 45759 -194: ok 45760 -194: ok 45761 -194: ok 45762 -194: ok 45763 -194: ok 45764 -194: ok 45765 -194: ok 45766 -194: ok 45767 -194: ok 45768 -194: ok 45769 -194: ok 45770 -194: ok 45771 -194: ok 45772 -194: ok 45773 -194: ok 45774 -194: ok 45775 -194: ok 45776 -194: ok 45777 -194: ok 45778 -194: ok 45779 -194: ok 45780 -194: ok 45781 -194: ok 45782 -194: ok 45783 -194: ok 45784 -194: ok 45785 -194: ok 45786 -194: ok 45787 -194: ok 45788 -194: ok 45789 -194: ok 45790 -194: ok 45791 -194: ok 45792 -194: ok 45793 -194: ok 45794 -194: ok 45795 -194: ok 45796 -194: ok 45797 -194: ok 45798 -194: ok 45799 -194: ok 45800 -194: ok 45801 -194: ok 45802 -194: ok 45803 -194: ok 45804 -194: ok 45805 -194: ok 45806 -194: ok 45807 -194: ok 45808 -194: ok 45809 -194: ok 45810 -194: ok 45811 -194: ok 45812 -194: ok 45813 -194: ok 45814 -194: ok 45815 -194: ok 45816 -194: ok 45817 -194: ok 45818 -194: ok 45819 -194: ok 45820 -194: ok 45821 -194: ok 45822 -194: ok 45823 -194: ok 45824 -194: ok 45825 -194: ok 45826 -194: ok 45827 -194: ok 45828 -194: ok 45829 -194: ok 45830 -194: ok 45831 -194: ok 45832 -194: ok 45833 -194: ok 45834 -194: ok 45835 -194: ok 45836 -194: ok 45837 -194: ok 45838 -194: ok 45839 -194: ok 45840 -194: ok 45841 -194: ok 45842 -194: ok 45843 -194: ok 45844 -194: ok 45845 -194: ok 45846 -194: ok 45847 -194: ok 45848 -194: ok 45849 -194: ok 45850 -194: ok 45851 -194: ok 45852 -194: ok 45853 -194: ok 45854 -194: ok 45855 -194: ok 45856 -194: ok 45857 -194: ok 45858 -194: ok 45859 -194: ok 45860 -194: ok 45861 -194: ok 45862 -194: ok 45863 -194: ok 45864 -194: ok 45865 -194: ok 45866 -194: ok 45867 -194: ok 45868 -194: ok 45869 -194: ok 45870 -194: ok 45871 -194: ok 45872 -194: ok 45873 -194: ok 45874 -194: ok 45875 -194: ok 45876 -194: ok 45877 -194: ok 45878 -194: ok 45879 -194: ok 45880 -194: ok 45881 -194: ok 45882 -194: ok 45883 -194: ok 45884 -194: ok 45885 -194: ok 45886 -194: ok 45887 -194: ok 45888 -194: ok 45889 -194: ok 45890 -194: ok 45891 -194: ok 45892 -194: ok 45893 -194: ok 45894 -194: ok 45895 -194: ok 45896 -194: ok 45897 -194: ok 45898 -194: ok 45899 -194: ok 45900 -194: ok 45901 -194: ok 45902 -194: ok 45903 -194: ok 45904 -194: ok 45905 -194: ok 45906 -194: ok 45907 -194: ok 45908 -194: ok 45909 -194: ok 45910 -194: ok 45911 -194: ok 45912 -194: ok 45913 -194: ok 45914 -194: ok 45915 -194: ok 45916 -194: ok 45917 -194: ok 45918 -194: ok 45919 -194: ok 45920 -194: ok 45921 -194: ok 45922 -194: ok 45923 -194: ok 45924 -194: ok 45925 -194: ok 45926 -194: ok 45927 -194: ok 45928 -194: ok 45929 -194: ok 45930 -194: ok 45931 -194: ok 45932 -194: ok 45933 -194: ok 45934 -194: ok 45935 -194: ok 45936 -194: ok 45937 -194: ok 45938 -194: ok 45939 -194: ok 45940 -194: ok 45941 -194: ok 45942 -194: ok 45943 -194: ok 45944 -194: ok 45945 -194: ok 45946 -194: ok 45947 -194: ok 45948 -194: ok 45949 -194: ok 45950 -194: ok 45951 -194: ok 45952 -194: ok 45953 -194: ok 45954 -194: ok 45955 -194: ok 45956 -194: ok 45957 -194: ok 45958 -194: ok 45959 -194: ok 45960 -194: ok 45961 -194: ok 45962 -194: ok 45963 -194: ok 45964 -194: ok 45965 -194: ok 45966 -194: ok 45967 -194: ok 45968 -194: ok 45969 -194: ok 45970 -194: ok 45971 -194: ok 45972 -194: ok 45973 -194: ok 45974 -194: ok 45975 -194: ok 45976 -194: ok 45977 -194: ok 45978 -194: ok 45979 -194: ok 45980 -194: ok 45981 -194: ok 45982 -194: ok 45983 -194: ok 45984 -194: ok 45985 -194: ok 45986 -194: ok 45987 -194: ok 45988 -194: ok 45989 -194: ok 45990 -194: ok 45991 -194: ok 45992 -194: ok 45993 -194: ok 45994 -194: ok 45995 -194: ok 45996 -194: ok 45997 -194: ok 45998 -194: ok 45999 -194: ok 46000 -194: # math: passed testBasics_matrix3x3 -194: 1..46000 -194: # math: all tests are successful -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zo4_qwi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zoi_m2w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zp4_tsa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zpq_xf5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zpr_3wc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zr7_or8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zra_orb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zrb_orc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zrk_zrk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zrl_zrl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zrm_zrm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zs4_1pr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsg_t75.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsn_miv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zso_o2n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsq_o4n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsr_o3n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsv_zsv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsw_zsw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsx_n44.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsy_om3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zsz_om2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zt0_zt0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zt1_om1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zt2_zt2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zt3_zt4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zt6_acx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zt6_mal.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ztx_ztx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zu4_zu4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zv6_4hb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zv7_nhg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zw3_zw3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zws_avq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zwt_kfz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxe_pgz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxg_0sm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxh_e41.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxi_tya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxr_iq1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxt_acp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxv_mxi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zxz_krw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zyf_147.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zyh_g0s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3zze_6xp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a06_a06.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a07_az7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a0h_kap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a0r_dtb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a16_h34.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a22_so4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a2j_as0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a4l_939.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a4o_664.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a4v_yfd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a4w_yfb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a4x_jup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a50_dq6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a51_dq8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a55_p08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a5s_n7f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a5y_g7x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a6e_ase.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a6k_i4d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a6l_p43.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a6s_gs9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a6v_iky.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a6w_5c1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7b_3w4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7b_3w5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7c_e46.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7g_12i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7i_a7i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7q_4mq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7t_5fw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7y_nhf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a7z_ay9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a81_dxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a8g_dmx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a8h_puw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a8v_2an.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a92_f9k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a97_zpc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9h_tvp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9i_p9i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9k_tyl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9m_p9m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9n_a9n.sdf -183/229 Test #194: test_math_1 ...................... Passed 1.05 sec -test 195 - Start 195: test_math_2 - -195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2" -195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -195: Environment variables: -195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -195: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9o_a9o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9r_ru5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9s_ru9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9t_a9t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4a9u_a9u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aa4_qc0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aa5_nqb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aa7_r82.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aac_aav.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aaw_r84.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4abu_ft1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4abv_ft2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4abw_42m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4abz_t1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ac0_miy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ac2_43f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ac3_r83.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4acc_7yg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4acd_gr9.sdf -195: # math: repeating each test 1000 times -195: # Testing MMFF94 Force Field... -195: # math: entering testArithmeticOperators -195: ok 1 -195: ok 2 -195: ok 3 -195: ok 4 -195: ok 5 -195: ok 6 -195: ok 7 -195: ok 8 -195: ok 9 -195: ok 10 -195: ok 11 -195: ok 12 -195: ok 13 -195: ok 14 -195: ok 15 -195: ok 16 -195: ok 17 -195: ok 18 -195: ok 19 -195: ok 20 -195: ok 21 -195: ok 22 -195: ok 23 -195: ok 24 -195: ok 25 -195: ok 26 -195: ok 27 -195: ok 28 -195: ok 29 -195: ok 30 -195: ok 31 -195: ok 32 -195: ok 33 -195: ok 34 -195: ok 35 -195: ok 36 -195: ok 37 -195: ok 38 -195: ok 39 -195: ok 40 -195: ok 41 -195: ok 42 -195: ok 43 -195: ok 44 -195: ok 45 -195: ok 46 -195: ok 47 -195: ok 48 -195: ok 49 -195: ok 50 -195: ok 51 -195: ok 52 -195: ok 53 -195: ok 54 -195: ok 55 -195: ok 56 -195: ok 57 -195: ok 58 -195: ok 59 -195: ok 60 -195: ok 61 -195: ok 62 -195: ok 63 -195: ok 64 -195: ok 65 -195: ok 66 -195: ok 67 -195: ok 68 -195: ok 69 -195: ok 70 -195: ok 71 -195: ok 72 -195: ok 73 -195: ok 74 -195: ok 75 -195: ok 76 -195: ok 77 -195: ok 78 -195: ok 79 -195: ok 80 -195: ok 81 -195: ok 82 -195: ok 83 -195: ok 84 -195: ok 85 -195: ok 86 -195: ok 87 -195: ok 88 -195: ok 89 -195: ok 90 -195: ok 91 -195: ok 92 -195: ok 93 -195: ok 94 -195: ok 95 -195: ok 96 -195: ok 97 -195: ok 98 -195: ok 99 -195: ok 100 -195: ok 101 -195: ok 102 -195: ok 103 -195: ok 104 -195: ok 105 -195: ok 106 -195: ok 107 -195: ok 108 -195: ok 109 -195: ok 110 -195: ok 111 -195: ok 112 -195: ok 113 -195: ok 114 -195: ok 115 -195: ok 116 -195: ok 117 -195: ok 118 -195: ok 119 -195: ok 120 -195: ok 121 -195: ok 122 -195: ok 123 -195: ok 124 -195: ok 125 -195: ok 126 -195: ok 127 -195: ok 128 -195: ok 129 -195: ok 130 -195: ok 131 -195: ok 132 -195: ok 133 -195: ok 134 -195: ok 135 -195: ok 136 -195: ok 137 -195: ok 138 -195: ok 139 -195: ok 140 -195: ok 141 -195: ok 142 -195: ok 143 -195: ok 144 -195: ok 145 -195: ok 146 -195: ok 147 -195: ok 148 -195: ok 149 -195: ok 150 -195: ok 151 -195: ok 152 -195: ok 153 -195: ok 154 -195: ok 155 -195: ok 156 -195: ok 157 -195: ok 158 -195: ok 159 -195: ok 160 -195: ok 161 -195: ok 162 -195: ok 163 -195: ok 164 -195: ok 165 -195: ok 166 -195: ok 167 -195: ok 168 -195: ok 169 -195: ok 170 -195: ok 171 -195: ok 172 -195: ok 173 -195: ok 174 -195: ok 175 -195: ok 176 -195: ok 177 -195: ok 178 -195: ok 179 -195: ok 180 -195: ok 181 -195: ok 182 -195: ok 183 -195: ok 184 -195: ok 185 -195: ok 186 -195: ok 187 -195: ok 188 -195: ok 189 -195: ok 190 -195: ok 191 -195: ok 192 -195: ok 193 -195: ok 194 -195: ok 195 -195: ok 196 -195: ok 197 -195: ok 198 -195: ok 199 -195: ok 200 -195: ok 201 -195: ok 202 -195: ok 203 -195: ok 204 -195: ok 205 -195: ok 206 -195: ok 207 -195: ok 208 -195: ok 209 -195: ok 210 -195: ok 211 -195: ok 212 -195: ok 213 -195: ok 214 -195: ok 215 -195: ok 216 -195: ok 217 -195: ok 218 -195: ok 219 -195: ok 220 -195: ok 221 -195: ok 222 -195: ok 223 -195: ok 224 -195: ok 225 -195: ok 226 -195: ok 227 -195: ok 228 -195: ok 229 -195: ok 230 -195: ok 231 -195: ok 232 -195: ok 233 -195: ok 234 -195: ok 235 -195: ok 236 -195: ok 237 -195: ok 238 -195: ok 239 -195: ok 240 -195: ok 241 -195: ok 242 -195: ok 243 -195: ok 244 -195: ok 245 -195: ok 246 -195: ok 247 -195: ok 248 -195: ok 249 -195: ok 250 -195: ok 251 -195: ok 252 -195: ok 253 -195: ok 254 -195: ok 255 -195: ok 256 -195: ok 257 -195: ok 258 -195: ok 259 -195: ok 260 -195: ok 261 -195: ok 262 -195: ok 263 -195: ok 264 -195: ok 265 -195: ok 266 -195: ok 267 -195: ok 268 -195: ok 269 -195: ok 270 -195: ok 271 -195: ok 272 -195: ok 273 -195: ok 274 -195: ok 275 -195: ok 276 -195: ok 277 -195: ok 278 -195: ok 279 -195: ok 280 -195: ok 281 -195: ok 282 -195: ok 283 -195: ok 284 -195: ok 285 -195: ok 286 -195: ok 287 -195: ok 288 -195: ok 289 -195: ok 290 -195: ok 291 -195: ok 292 -195: ok 293 -195: ok 294 -195: ok 295 -195: ok 296 -195: ok 297 -195: ok 298 -195: ok 299 -195: ok 300 -195: ok 301 -195: ok 302 -195: ok 303 -195: ok 304 -195: ok 305 -195: ok 306 -195: ok 307 -195: ok 308 -195: ok 309 -195: ok 310 -195: ok 311 -195: ok 312 -195: ok 313 -195: ok 314 -195: ok 315 -195: ok 316 -195: ok 317 -195: ok 318 -195: ok 319 -195: ok 320 -195: ok 321 -195: ok 322 -195: ok 323 -195: ok 324 -195: ok 325 -195: ok 326 -195: ok 327 -195: ok 328 -195: ok 329 -195: ok 330 -195: ok 331 -195: ok 332 -195: ok 333 -195: ok 334 -195: ok 335 -195: ok 336 -195: ok 337 -195: ok 338 -195: ok 339 -195: ok 340 -195: ok 341 -195: ok 342 -195: ok 343 -195: ok 344 -195: ok 345 -195: ok 346 -195: ok 347 -195: ok 348 -195: ok 349 -195: ok 350 -195: ok 351 -195: ok 352 -195: ok 353 -195: ok 354 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ok 1044 -195: ok 1045 -195: ok 1046 -195: ok 1047 -195: ok 1048 -195: ok 1049 -195: ok 1050 -195: ok 1051 -195: ok 1052 -195: ok 1053 -195: ok 1054 -195: ok 1055 -195: ok 1056 -195: ok 1057 -195: ok 1058 -195: ok 1059 -195: ok 1060 -195: ok 1061 -195: ok 1062 -195: ok 1063 -195: ok 1064 -195: ok 1065 -195: ok 1066 -195: ok 1067 -195: ok 1068 -195: ok 1069 -195: ok 1070 -195: ok 1071 -195: ok 1072 -195: ok 1073 -195: ok 1074 -195: ok 1075 -195: ok 1076 -195: ok 1077 -195: ok 1078 -195: ok 1079 -195: ok 1080 -195: ok 1081 -195: ok 1082 -195: ok 1083 -195: ok 1084 -195: ok 1085 -195: ok 1086 -195: ok 1087 -195: ok 1088 -195: ok 1089 -195: ok 1090 -195: ok 1091 -195: ok 1092 -195: ok 1093 -195: ok 1094 -195: ok 1095 -195: ok 1096 -195: ok 1097 -195: ok 1098 -195: ok 1099 -195: ok 1100 -195: ok 1101 -195: ok 1102 -195: ok 1103 -195: ok 1104 -195: ok 1105 -195: ok 1106 -195: ok 1107 -195: ok 1108 -195: ok 1109 -195: ok 1110 -195: ok 1111 -195: ok 1112 -195: ok 1113 -195: ok 1114 -195: ok 1115 -195: ok 1116 -195: ok 1117 -195: ok 1118 -195: ok 1119 -195: ok 1120 -195: ok 1121 -195: ok 1122 -195: ok 1123 -195: ok 1124 -195: ok 1125 -195: ok 1126 -195: ok 1127 -195: ok 1128 -195: ok 1129 -195: ok 1130 -195: ok 1131 -195: ok 1132 -195: ok 1133 -195: ok 1134 -195: ok 1135 -195: ok 1136 -195: ok 1137 -195: ok 1138 -195: ok 1139 -195: ok 1140 -195: ok 1141 -195: ok 1142 -195: ok 1143 -195: ok 1144 -195: ok 1145 -195: ok 1146 -195: ok 1147 -195: ok 1148 -195: ok 1149 -195: ok 1150 -195: ok 1151 -195: ok 1152 -195: ok 1153 -195: ok 1154 -195: ok 1155 -195: ok 1156 -195: ok 1157 -195: ok 1158 -195: ok 1159 -195: ok 1160 -195: ok 1161 -195: ok 1162 -195: ok 1163 -195: ok 1164 -195: ok 1165 -195: ok 1166 -195: ok 1167 -195: ok 1168 -195: ok 1169 -195: ok 1170 -195: ok 1171 -195: ok 1172 -195: ok 1173 -195: ok 1174 -195: ok 1175 -195: ok 1176 -195: ok 1177 -195: ok 1178 -195: ok 1179 -195: ok 1180 -195: ok 1181 -195: ok 1182 -195: ok 1183 -195: ok 1184 -195: ok 1185 -195: ok 1186 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ok 1258 -195: ok 1259 -195: ok 1260 -195: ok 1261 -195: ok 1262 -195: ok 1263 -195: ok 1264 -195: ok 1265 -195: ok 1266 -195: ok 1267 -195: ok 1268 -195: ok 1269 -195: ok 1270 -195: ok 1271 -195: ok 1272 -195: ok 1273 -195: ok 1274 -195: ok 1275 -195: ok 1276 -195: ok 1277 -195: ok 1278 -195: ok 1279 -195: ok 1280 -195: ok 1281 -195: ok 1282 -195: ok 1283 -195: ok 1284 -195: ok 1285 -195: ok 1286 -195: ok 1287 -195: ok 1288 -195: ok 1289 -195: ok 1290 -195: ok 1291 -195: ok 1292 -195: ok 1293 -195: ok 1294 -195: ok 1295 -195: ok 1296 -195: ok 1297 -195: ok 1298 -195: ok 1299 -195: ok 1300 -195: ok 1301 -195: ok 1302 -195: ok 1303 -195: ok 1304 -195: ok 1305 -195: ok 1306 -195: ok 1307 -195: ok 1308 -195: ok 1309 -195: ok 1310 -195: ok 1311 -195: ok 1312 -195: ok 1313 -195: ok 1314 -195: ok 1315 -195: ok 1316 -195: ok 1317 -195: ok 1318 -195: ok 1319 -195: ok 1320 -195: ok 1321 -195: ok 1322 -195: ok 1323 -195: ok 1324 -195: ok 1325 -195: ok 1326 -195: ok 1327 -195: ok 1328 -195: ok 1329 -195: ok 1330 -195: ok 1331 -195: ok 1332 -195: ok 1333 -195: ok 1334 -195: ok 1335 -195: ok 1336 -195: ok 1337 -195: ok 1338 -195: ok 1339 -195: ok 1340 -195: ok 1341 -195: ok 1342 -195: ok 1343 -195: ok 1344 -195: ok 1345 -195: ok 1346 -195: ok 1347 -195: ok 1348 -195: ok 1349 -195: ok 1350 -195: ok 1351 -195: ok 1352 -195: ok 1353 -195: ok 1354 -195: ok 1355 -195: ok 1356 -195: ok 1357 -195: ok 1358 -195: ok 1359 -195: ok 1360 -195: ok 1361 -195: ok 1362 -195: ok 1363 -195: ok 1364 -195: ok 1365 -195: ok 1366 -195: ok 1367 -195: ok 1368 -195: ok 1369 -195: ok 1370 -195: ok 1371 -195: ok 1372 -195: ok 1373 -195: ok 1374 -195: ok 1375 -195: ok 1376 -195: ok 1377 -195: ok 1378 -195: ok 1379 -195: ok 1380 -195: ok 1381 -195: ok 1382 -195: ok 1383 -195: ok 1384 -195: ok 1385 -195: ok 1386 -195: ok 1387 -195: ok 1388 -195: ok 1389 -195: ok 1390 -195: ok 1391 -195: ok 1392 -195: ok 1393 -195: ok 1394 -195: ok 1395 -195: ok 1396 -195: ok 1397 -195: ok 1398 -195: ok 1399 -195: ok 1400 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ok 1472 -195: ok 1473 -195: ok 1474 -195: ok 1475 -195: ok 1476 -195: ok 1477 -195: ok 1478 -195: ok 1479 -195: ok 1480 -195: ok 1481 -195: ok 1482 -195: ok 1483 -195: ok 1484 -195: ok 1485 -195: ok 1486 -195: ok 1487 -195: ok 1488 -195: ok 1489 -195: ok 1490 -195: ok 1491 -195: ok 1492 -195: ok 1493 -195: ok 1494 -195: ok 1495 -195: ok 1496 -195: ok 1497 -195: ok 1498 -195: ok 1499 -195: ok 1500 -195: ok 1501 -195: ok 1502 -195: ok 1503 -195: ok 1504 -195: ok 1505 -195: ok 1506 -195: ok 1507 -195: ok 1508 -195: ok 1509 -195: ok 1510 -195: ok 1511 -195: ok 1512 -195: ok 1513 -195: ok 1514 -195: ok 1515 -195: ok 1516 -195: ok 1517 -195: ok 1518 -195: ok 1519 -195: ok 1520 -195: ok 1521 -195: ok 1522 -195: ok 1523 -195: ok 1524 -195: ok 1525 -195: ok 1526 -195: ok 1527 -195: ok 1528 -195: ok 1529 -195: ok 1530 -195: ok 1531 -195: ok 1532 -195: ok 1533 -195: ok 1534 -195: ok 1535 -195: ok 1536 -195: ok 1537 -195: ok 1538 -195: ok 1539 -195: ok 1540 -195: ok 1541 -195: ok 1542 -195: ok 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ok 1686 -195: ok 1687 -195: ok 1688 -195: ok 1689 -195: ok 1690 -195: ok 1691 -195: ok 1692 -195: ok 1693 -195: ok 1694 -195: ok 1695 -195: ok 1696 -195: ok 1697 -195: ok 1698 -195: ok 1699 -195: ok 1700 -195: ok 1701 -195: ok 1702 -195: ok 1703 -195: ok 1704 -195: ok 1705 -195: ok 1706 -195: ok 1707 -195: ok 1708 -195: ok 1709 -195: ok 1710 -195: ok 1711 -195: ok 1712 -195: ok 1713 -195: ok 1714 -195: ok 1715 -195: ok 1716 -195: ok 1717 -195: ok 1718 -195: ok 1719 -195: ok 1720 -195: ok 1721 -195: ok 1722 -195: ok 1723 -195: ok 1724 -195: ok 1725 -195: ok 1726 -195: ok 1727 -195: ok 1728 -195: ok 1729 -195: ok 1730 -195: ok 1731 -195: ok 1732 -195: ok 1733 -195: ok 1734 -195: ok 1735 -195: ok 1736 -195: ok 1737 -195: ok 1738 -195: ok 1739 -195: ok 1740 -195: ok 1741 -195: ok 1742 -195: ok 1743 -195: ok 1744 -195: ok 1745 -195: ok 1746 -195: ok 1747 -195: ok 1748 -195: ok 1749 -195: ok 1750 -195: ok 1751 -195: ok 1752 -195: ok 1753 -195: ok 1754 -195: ok 1755 -195: ok 1756 -195: ok 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ok 1900 -195: ok 1901 -195: ok 1902 -195: ok 1903 -195: ok 1904 -195: ok 1905 -195: ok 1906 -195: ok 1907 -195: ok 1908 -195: ok 1909 -195: ok 1910 -195: ok 1911 -195: ok 1912 -195: ok 1913 -195: ok 1914 -195: ok 1915 -195: ok 1916 -195: ok 1917 -195: ok 1918 -195: ok 1919 -195: ok 1920 -195: ok 1921 -195: ok 1922 -195: ok 1923 -195: ok 1924 -195: ok 1925 -195: ok 1926 -195: ok 1927 -195: ok 1928 -195: ok 1929 -195: ok 1930 -195: ok 1931 -195: ok 1932 -195: ok 1933 -195: ok 1934 -195: ok 1935 -195: ok 1936 -195: ok 1937 -195: ok 1938 -195: ok 1939 -195: ok 1940 -195: ok 1941 -195: ok 1942 -195: ok 1943 -195: ok 1944 -195: ok 1945 -195: ok 1946 -195: ok 1947 -195: ok 1948 -195: ok 1949 -195: ok 1950 -195: ok 1951 -195: ok 1952 -195: ok 1953 -195: ok 1954 -195: ok 1955 -195: ok 1956 -195: ok 1957 -195: ok 1958 -195: ok 1959 -195: ok 1960 -195: ok 1961 -195: ok 1962 -195: ok 1963 -195: ok 1964 -195: ok 1965 -195: ok 1966 -195: ok 1967 -195: ok 1968 -195: ok 1969 -195: ok 1970 -195: ok 1971 -195: ok 1972 -195: ok 1973 -195: ok 1974 -195: ok 1975 -195: ok 1976 -195: ok 1977 -195: ok 1978 -195: ok 1979 -195: ok 1980 -195: ok 1981 -195: ok 1982 -195: ok 1983 -195: ok 1984 -195: ok 1985 -195: ok 1986 -195: ok 1987 -195: ok 1988 -195: ok 1989 -195: ok 1990 -195: ok 1991 -195: ok 1992 -195: ok 1993 -195: ok 1994 -195: ok 1995 -195: ok 1996 -195: ok 1997 -195: ok 1998 -195: ok 1999 -195: ok 2000 -195: ok 2001 -195: ok 2002 -195: ok 2003 -195: ok 2004 -195: ok 2005 -195: ok 2006 -195: ok 2007 -195: ok 2008 -195: ok 2009 -195: ok 2010 -195: ok 2011 -195: ok 2012 -195: ok 2013 -195: ok 2014 -195: ok 2015 -195: ok 2016 -195: ok 2017 -195: ok 2018 -195: ok 2019 -195: ok 2020 -195: ok 2021 -195: ok 2022 -195: ok 2023 -195: ok 2024 -195: ok 2025 -195: ok 2026 -195: ok 2027 -195: ok 2028 -195: ok 2029 -195: ok 2030 -195: ok 2031 -195: ok 2032 -195: ok 2033 -195: ok 2034 -195: ok 2035 -195: ok 2036 -195: ok 2037 -195: ok 2038 -195: ok 2039 -195: ok 2040 -195: ok 2041 -195: ok 2042 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ok 2114 -195: ok 2115 -195: ok 2116 -195: ok 2117 -195: ok 2118 -195: ok 2119 -195: ok 2120 -195: ok 2121 -195: ok 2122 -195: ok 2123 -195: ok 2124 -195: ok 2125 -195: ok 2126 -195: ok 2127 -195: ok 2128 -195: ok 2129 -195: ok 2130 -195: ok 2131 -195: ok 2132 -195: ok 2133 -195: ok 2134 -195: ok 2135 -195: ok 2136 -195: ok 2137 -195: ok 2138 -195: ok 2139 -195: ok 2140 -195: ok 2141 -195: ok 2142 -195: ok 2143 -195: ok 2144 -195: ok 2145 -195: ok 2146 -195: ok 2147 -195: ok 2148 -195: ok 2149 -195: ok 2150 -195: ok 2151 -195: ok 2152 -195: ok 2153 -195: ok 2154 -195: ok 2155 -195: ok 2156 -195: ok 2157 -195: ok 2158 -195: ok 2159 -195: ok 2160 -195: ok 2161 -195: ok 2162 -195: ok 2163 -195: ok 2164 -195: ok 2165 -195: ok 2166 -195: ok 2167 -195: ok 2168 -195: ok 2169 -195: ok 2170 -195: ok 2171 -195: ok 2172 -195: ok 2173 -195: ok 2174 -195: ok 2175 -195: ok 2176 -195: ok 2177 -195: ok 2178 -195: ok 2179 -195: ok 2180 -195: ok 2181 -195: ok 2182 -195: ok 2183 -195: ok 2184 -195: ok 2185 -195: ok 2186 -195: ok 2187 -195: ok 2188 -195: ok 2189 -195: ok 2190 -195: ok 2191 -195: ok 2192 -195: ok 2193 -195: ok 2194 -195: ok 2195 -195: ok 2196 -195: ok 2197 -195: ok 2198 -195: ok 2199 -195: ok 2200 -195: ok 2201 -195: ok 2202 -195: ok 2203 -195: ok 2204 -195: ok 2205 -195: ok 2206 -195: ok 2207 -195: ok 2208 -195: ok 2209 -195: ok 2210 -195: ok 2211 -195: ok 2212 -195: ok 2213 -195: ok 2214 -195: ok 2215 -195: ok 2216 -195: ok 2217 -195: ok 2218 -195: ok 2219 -195: ok 2220 -195: ok 2221 -195: ok 2222 -195: ok 2223 -195: ok 2224 -195: ok 2225 -195: ok 2226 -195: ok 2227 -195: ok 2228 -195: ok 2229 -195: ok 2230 -195: ok 2231 -195: ok 2232 -195: ok 2233 -195: ok 2234 -195: ok 2235 -195: ok 2236 -195: ok 2237 -195: ok 2238 -195: ok 2239 -195: ok 2240 -195: ok 2241 -195: ok 2242 -195: ok 2243 -195: ok 2244 -195: ok 2245 -195: ok 2246 -195: ok 2247 -195: ok 2248 -195: ok 2249 -195: ok 2250 -195: ok 2251 -195: ok 2252 -195: ok 2253 -195: ok 2254 -195: ok 2255 -195: ok 2256 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ok 2328 -195: ok 2329 -195: ok 2330 -195: ok 2331 -195: ok 2332 -195: ok 2333 -195: ok 2334 -195: ok 2335 -195: ok 2336 -195: ok 2337 -195: ok 2338 -195: ok 2339 -195: ok 2340 -195: ok 2341 -195: ok 2342 -195: ok 2343 -195: ok 2344 -195: ok 2345 -195: ok 2346 -195: ok 2347 -195: ok 2348 -195: ok 2349 -195: ok 2350 -195: ok 2351 -195: ok 2352 -195: ok 2353 -195: ok 2354 -195: ok 2355 -195: ok 2356 -195: ok 2357 -195: ok 2358 -195: ok 2359 -195: ok 2360 -195: ok 2361 -195: ok 2362 -195: ok 2363 -195: ok 2364 -195: ok 2365 -195: ok 2366 -195: ok 2367 -195: ok 2368 -195: ok 2369 -195: ok 2370 -195: ok 2371 -195: ok 2372 -195: ok 2373 -195: ok 2374 -195: ok 2375 -195: ok 2376 -195: ok 2377 -195: ok 2378 -195: ok 2379 -195: ok 2380 -195: ok 2381 -195: ok 2382 -195: ok 2383 -195: ok 2384 -195: ok 2385 -195: ok 2386 -195: ok 2387 -195: ok 2388 -195: ok 2389 -195: ok 2390 -195: ok 2391 -195: ok 2392 -195: ok 2393 -195: ok 2394 -195: ok 2395 -195: ok 2396 -195: ok 2397 -195: ok 2398 -195: ok 2399 -195: ok 2400 -195: ok 2401 -195: ok 2402 -195: ok 2403 -195: ok 2404 -195: ok 2405 -195: ok 2406 -195: ok 2407 -195: ok 2408 -195: ok 2409 -195: ok 2410 -195: ok 2411 -195: ok 2412 -195: ok 2413 -195: ok 2414 -195: ok 2415 -195: ok 2416 -195: ok 2417 -195: ok 2418 -195: ok 2419 -195: ok 2420 -195: ok 2421 -195: ok 2422 -195: ok 2423 -195: ok 2424 -195: ok 2425 -195: ok 2426 -195: ok 2427 -195: ok 2428 -195: ok 2429 -195: ok 2430 -195: ok 2431 -195: ok 2432 -195: ok 2433 -195: ok 2434 -195: ok 2435 -195: ok 2436 -195: ok 2437 -195: ok 2438 -195: ok 2439 -195: ok 2440 -195: ok 2441 -195: ok 2442 -195: ok 2443 -195: ok 2444 -195: ok 2445 -195: ok 2446 -195: ok 2447 -195: ok 2448 -195: ok 2449 -195: ok 2450 -195: ok 2451 -195: ok 2452 -195: ok 2453 -195: ok 2454 -195: ok 2455 -195: ok 2456 -195: ok 2457 -195: ok 2458 -195: ok 2459 -195: ok 2460 -195: ok 2461 -195: ok 2462 -195: ok 2463 -195: ok 2464 -195: ok 2465 -195: ok 2466 -195: ok 2467 -195: ok 2468 -195: ok 2469 -195: ok 2470 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ok 2542 -195: ok 2543 -195: ok 2544 -195: ok 2545 -195: ok 2546 -195: ok 2547 -195: ok 2548 -195: ok 2549 -195: ok 2550 -195: ok 2551 -195: ok 2552 -195: ok 2553 -195: ok 2554 -195: ok 2555 -195: ok 2556 -195: ok 2557 -195: ok 2558 -195: ok 2559 -195: ok 2560 -195: ok 2561 -195: ok 2562 -195: ok 2563 -195: ok 2564 -195: ok 2565 -195: ok 2566 -195: ok 2567 -195: ok 2568 -195: ok 2569 -195: ok 2570 -195: ok 2571 -195: ok 2572 -195: ok 2573 -195: ok 2574 -195: ok 2575 -195: ok 2576 -195: ok 2577 -195: ok 2578 -195: ok 2579 -195: ok 2580 -195: ok 2581 -195: ok 2582 -195: ok 2583 -195: ok 2584 -195: ok 2585 -195: ok 2586 -195: ok 2587 -195: ok 2588 -195: ok 2589 -195: ok 2590 -195: ok 2591 -195: ok 2592 -195: ok 2593 -195: ok 2594 -195: ok 2595 -195: ok 2596 -195: ok 2597 -195: ok 2598 -195: ok 2599 -195: ok 2600 -195: ok 2601 -195: ok 2602 -195: ok 2603 -195: ok 2604 -195: ok 2605 -195: ok 2606 -195: ok 2607 -195: ok 2608 -195: ok 2609 -195: ok 2610 -195: ok 2611 -195: ok 2612 -195: ok 2613 -195: ok 2614 -195: ok 2615 -195: ok 2616 -195: ok 2617 -195: ok 2618 -195: ok 2619 -195: ok 2620 -195: ok 2621 -195: ok 2622 -195: ok 2623 -195: ok 2624 -195: ok 2625 -195: ok 2626 -195: ok 2627 -195: ok 2628 -195: ok 2629 -195: ok 2630 -195: ok 2631 -195: ok 2632 -195: ok 2633 -195: ok 2634 -195: ok 2635 -195: ok 2636 -195: ok 2637 -195: ok 2638 -195: ok 2639 -195: ok 2640 -195: ok 2641 -195: ok 2642 -195: ok 2643 -195: ok 2644 -195: ok 2645 -195: ok 2646 -195: ok 2647 -195: ok 2648 -195: ok 2649 -195: ok 2650 -195: ok 2651 -195: ok 2652 -195: ok 2653 -195: ok 2654 -195: ok 2655 -195: ok 2656 -195: ok 2657 -195: ok 2658 -195: ok 2659 -195: ok 2660 -195: ok 2661 -195: ok 2662 -195: ok 2663 -195: ok 2664 -195: ok 2665 -195: ok 2666 -195: ok 2667 -195: ok 2668 -195: ok 2669 -195: ok 2670 -195: ok 2671 -195: ok 2672 -195: ok 2673 -195: ok 2674 -195: ok 2675 -195: ok 2676 -195: ok 2677 -195: ok 2678 -195: ok 2679 -195: ok 2680 -195: ok 2681 -195: ok 2682 -195: ok 2683 -195: ok 2684 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ok 2756 -195: ok 2757 -195: ok 2758 -195: ok 2759 -195: ok 2760 -195: ok 2761 -195: ok 2762 -195: ok 2763 -195: ok 2764 -195: ok 2765 -195: ok 2766 -195: ok 2767 -195: ok 2768 -195: ok 2769 -195: ok 2770 -195: ok 2771 -195: ok 2772 -195: ok 2773 -195: ok 2774 -195: ok 2775 -195: ok 2776 -195: ok 2777 -195: ok 2778 -195: ok 2779 -195: ok 2780 -195: ok 2781 -195: ok 2782 -195: ok 2783 -195: ok 2784 -195: ok 2785 -195: ok 2786 -195: ok 2787 -195: ok 2788 -195: ok 2789 -195: ok 2790 -195: ok 2791 -195: ok 2792 -195: ok 2793 -195: ok 2794 -195: ok 2795 -195: ok 2796 -195: ok 2797 -195: ok 2798 -195: ok 2799 -195: ok 2800 -195: ok 2801 -195: ok 2802 -195: ok 2803 -195: ok 2804 -195: ok 2805 -195: ok 2806 -195: ok 2807 -195: ok 2808 -195: ok 2809 -195: ok 2810 -195: ok 2811 -195: ok 2812 -195: ok 2813 -195: ok 2814 -195: ok 2815 -195: ok 2816 -195: ok 2817 -195: ok 2818 -195: ok 2819 -195: ok 2820 -195: ok 2821 -195: ok 2822 -195: ok 2823 -195: ok 2824 -195: ok 2825 -195: ok 2826 -195: ok 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ok 2970 -195: ok 2971 -195: ok 2972 -195: ok 2973 -195: ok 2974 -195: ok 2975 -195: ok 2976 -195: ok 2977 -195: ok 2978 -195: ok 2979 -195: ok 2980 -195: ok 2981 -195: ok 2982 -195: ok 2983 -195: ok 2984 -195: ok 2985 -195: ok 2986 -195: ok 2987 -195: ok 2988 -195: ok 2989 -195: ok 2990 -195: ok 2991 -195: ok 2992 -195: ok 2993 -195: ok 2994 -195: ok 2995 -195: ok 2996 -195: ok 2997 -195: ok 2998 -195: ok 2999 -195: ok 3000 -195: ok 3001 -195: ok 3002 -195: ok 3003 -195: ok 3004 -195: ok 3005 -195: ok 3006 -195: ok 3007 -195: ok 3008 -195: ok 3009 -195: ok 3010 -195: ok 3011 -195: ok 3012 -195: ok 3013 -195: ok 3014 -195: ok 3015 -195: ok 3016 -195: ok 3017 -195: ok 3018 -195: ok 3019 -195: ok 3020 -195: ok 3021 -195: ok 3022 -195: ok 3023 -195: ok 3024 -195: ok 3025 -195: ok 3026 -195: ok 3027 -195: ok 3028 -195: ok 3029 -195: ok 3030 -195: ok 3031 -195: ok 3032 -195: ok 3033 -195: ok 3034 -195: ok 3035 -195: ok 3036 -195: ok 3037 -195: ok 3038 -195: ok 3039 -195: ok 3040 -195: ok 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ok 3398 -195: ok 3399 -195: ok 3400 -195: ok 3401 -195: ok 3402 -195: ok 3403 -195: ok 3404 -195: ok 3405 -195: ok 3406 -195: ok 3407 -195: ok 3408 -195: ok 3409 -195: ok 3410 -195: ok 3411 -195: ok 3412 -195: ok 3413 -195: ok 3414 -195: ok 3415 -195: ok 3416 -195: ok 3417 -195: ok 3418 -195: ok 3419 -195: ok 3420 -195: ok 3421 -195: ok 3422 -195: ok 3423 -195: ok 3424 -195: ok 3425 -195: ok 3426 -195: ok 3427 -195: ok 3428 -195: ok 3429 -195: ok 3430 -195: ok 3431 -195: ok 3432 -195: ok 3433 -195: ok 3434 -195: ok 3435 -195: ok 3436 -195: ok 3437 -195: ok 3438 -195: ok 3439 -195: ok 3440 -195: ok 3441 -195: ok 3442 -195: ok 3443 -195: ok 3444 -195: ok 3445 -195: ok 3446 -195: ok 3447 -195: ok 3448 -195: ok 3449 -195: ok 3450 -195: ok 3451 -195: ok 3452 -195: ok 3453 -195: ok 3454 -195: ok 3455 -195: ok 3456 -195: ok 3457 -195: ok 3458 -195: ok 3459 -195: ok 3460 -195: ok 3461 -195: ok 3462 -195: ok 3463 -195: ok 3464 -195: ok 3465 -195: ok 3466 -195: ok 3467 -195: ok 3468 -195: ok 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ok 3612 -195: ok 3613 -195: ok 3614 -195: ok 3615 -195: ok 3616 -195: ok 3617 -195: ok 3618 -195: ok 3619 -195: ok 3620 -195: ok 3621 -195: ok 3622 -195: ok 3623 -195: ok 3624 -195: ok 3625 -195: ok 3626 -195: ok 3627 -195: ok 3628 -195: ok 3629 -195: ok 3630 -195: ok 3631 -195: ok 3632 -195: ok 3633 -195: ok 3634 -195: ok 3635 -195: ok 3636 -195: ok 3637 -195: ok 3638 -195: ok 3639 -195: ok 3640 -195: ok 3641 -195: ok 3642 -195: ok 3643 -195: ok 3644 -195: ok 3645 -195: ok 3646 -195: ok 3647 -195: ok 3648 -195: ok 3649 -195: ok 3650 -195: ok 3651 -195: ok 3652 -195: ok 3653 -195: ok 3654 -195: ok 3655 -195: ok 3656 -195: ok 3657 -195: ok 3658 -195: ok 3659 -195: ok 3660 -195: ok 3661 -195: ok 3662 -195: ok 3663 -195: ok 3664 -195: ok 3665 -195: ok 3666 -195: ok 3667 -195: ok 3668 -195: ok 3669 -195: ok 3670 -195: ok 3671 -195: ok 3672 -195: ok 3673 -195: ok 3674 -195: ok 3675 -195: ok 3676 -195: ok 3677 -195: ok 3678 -195: ok 3679 -195: ok 3680 -195: ok 3681 -195: ok 3682 -195: ok 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ok 3826 -195: ok 3827 -195: ok 3828 -195: ok 3829 -195: ok 3830 -195: ok 3831 -195: ok 3832 -195: ok 3833 -195: ok 3834 -195: ok 3835 -195: ok 3836 -195: ok 3837 -195: ok 3838 -195: ok 3839 -195: ok 3840 -195: ok 3841 -195: ok 3842 -195: ok 3843 -195: ok 3844 -195: ok 3845 -195: ok 3846 -195: ok 3847 -195: ok 3848 -195: ok 3849 -195: ok 3850 -195: ok 3851 -195: ok 3852 -195: ok 3853 -195: ok 3854 -195: ok 3855 -195: ok 3856 -195: ok 3857 -195: ok 3858 -195: ok 3859 -195: ok 3860 -195: ok 3861 -195: ok 3862 -195: ok 3863 -195: ok 3864 -195: ok 3865 -195: ok 3866 -195: ok 3867 -195: ok 3868 -195: ok 3869 -195: ok 3870 -195: ok 3871 -195: ok 3872 -195: ok 3873 -195: ok 3874 -195: ok 3875 -195: ok 3876 -195: ok 3877 -195: ok 3878 -195: ok 3879 -195: ok 3880 -195: ok 3881 -195: ok 3882 -195: ok 3883 -195: ok 3884 -195: ok 3885 -195: ok 3886 -195: ok 3887 -195: ok 3888 -195: ok 3889 -195: ok 3890 -195: ok 3891 -195: ok 3892 -195: ok 3893 -195: ok 3894 -195: ok 3895 -195: ok 3896 -195: ok 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ok 4040 -195: ok 4041 -195: ok 4042 -195: ok 4043 -195: ok 4044 -195: ok 4045 -195: ok 4046 -195: ok 4047 -195: ok 4048 -195: ok 4049 -195: ok 4050 -195: ok 4051 -195: ok 4052 -195: ok 4053 -195: ok 4054 -195: ok 4055 -195: ok 4056 -195: ok 4057 -195: ok 4058 -195: ok 4059 -195: ok 4060 -195: ok 4061 -195: ok 4062 -195: ok 4063 -195: ok 4064 -195: ok 4065 -195: ok 4066 -195: ok 4067 -195: ok 4068 -195: ok 4069 -195: ok 4070 -195: ok 4071 -195: ok 4072 -195: ok 4073 -195: ok 4074 -195: ok 4075 -195: ok 4076 -195: ok 4077 -195: ok 4078 -195: ok 4079 -195: ok 4080 -195: ok 4081 -195: ok 4082 -195: ok 4083 -195: ok 4084 -195: ok 4085 -195: ok 4086 -195: ok 4087 -195: ok 4088 -195: ok 4089 -195: ok 4090 -195: ok 4091 -195: ok 4092 -195: ok 4093 -195: ok 4094 -195: ok 4095 -195: ok 4096 -195: ok 4097 -195: ok 4098 -195: ok 4099 -195: ok 4100 -195: ok 4101 -195: ok 4102 -195: ok 4103 -195: ok 4104 -195: ok 4105 -195: ok 4106 -195: ok 4107 -195: ok 4108 -195: ok 4109 -195: ok 4110 -195: ok 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14554 -195: ok 14555 -195: ok 14556 -195: ok 14557 -195: ok 14558 -195: ok 14559 -195: ok 14560 -195: ok 14561 -195: ok 14562 -195: ok 14563 -195: ok 14564 -195: ok 14565 -195: ok 14566 -195: ok 14567 -195: ok 14568 -195: ok 14569 -195: ok 14570 -195: ok 14571 -195: ok 14572 -195: ok 14573 -195: ok 14574 -195: ok 14575 -195: ok 14576 -195: ok 14577 -195: ok 14578 -195: ok 14579 -195: ok 14580 -195: ok 14581 -195: ok 14582 -195: ok 14583 -195: ok 14584 -195: ok 14585 -195: ok 14586 -195: ok 14587 -195: ok 14588 -195: ok 14589 -195: ok 14590 -195: ok 14591 -195: ok 14592 -195: ok 14593 -195: ok 14594 -195: ok 14595 -195: ok 14596 -195: ok 14597 -195: ok 14598 -195: ok 14599 -195: ok 14600 -195: ok 14601 -195: ok 14602 -195: ok 14603 -195: ok 14604 -195: ok 14605 -195: ok 14606 -195: ok 14607 -195: ok 14608 -195: ok 14609 -195: ok 14610 -195: ok 14611 -195: ok 14612 -195: ok 14613 -195: ok 14614 -195: ok 14615 -195: ok 14616 -195: ok 14617 -195: ok 14618 -195: ok 14619 -195: ok 14620 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15751 -195: ok 15752 -195: ok 15753 -195: ok 15754 -195: ok 15755 -195: ok 15756 -195: ok 15757 -195: ok 15758 -195: ok 15759 -195: ok 15760 -195: ok 15761 -195: ok 15762 -195: ok 15763 -195: ok 15764 -195: ok 15765 -195: ok 15766 -195: ok 15767 -195: ok 15768 -195: ok 15769 -195: ok 15770 -195: ok 15771 -195: ok 15772 -195: ok 15773 -195: ok 15774 -195: ok 15775 -195: ok 15776 -195: ok 15777 -195: ok 15778 -195: ok 15779 -195: ok 15780 -195: ok 15781 -195: ok 15782 -195: ok 15783 -195: ok 15784 -195: ok 15785 -195: ok 15786 -195: ok 15787 -195: ok 15788 -195: ok 15789 -195: ok 15790 -195: ok 15791 -195: ok 15792 -195: ok 15793 -195: ok 15794 -195: ok 15795 -195: ok 15796 -195: ok 15797 -195: ok 15798 -195: ok 15799 -195: ok 15800 -195: ok 15801 -195: ok 15802 -195: ok 15803 -195: ok 15804 -195: ok 15805 -195: ok 15806 -195: ok 15807 -195: ok 15808 -195: ok 15809 -195: ok 15810 -195: ok 15811 -195: ok 15812 -195: ok 15813 -195: ok 15814 -195: ok 15815 -195: ok 15816 -195: ok 15817 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17081 -195: ok 17082 -195: ok 17083 -195: ok 17084 -195: ok 17085 -195: ok 17086 -195: ok 17087 -195: ok 17088 -195: ok 17089 -195: ok 17090 -195: ok 17091 -195: ok 17092 -195: ok 17093 -195: ok 17094 -195: ok 17095 -195: ok 17096 -195: ok 17097 -195: ok 17098 -195: ok 17099 -195: ok 17100 -195: ok 17101 -195: ok 17102 -195: ok 17103 -195: ok 17104 -195: ok 17105 -195: ok 17106 -195: ok 17107 -195: ok 17108 -195: ok 17109 -195: ok 17110 -195: ok 17111 -195: ok 17112 -195: ok 17113 -195: ok 17114 -195: ok 17115 -195: ok 17116 -195: ok 17117 -195: ok 17118 -195: ok 17119 -195: ok 17120 -195: ok 17121 -195: ok 17122 -195: ok 17123 -195: ok 17124 -195: ok 17125 -195: ok 17126 -195: ok 17127 -195: ok 17128 -195: ok 17129 -195: ok 17130 -195: ok 17131 -195: ok 17132 -195: ok 17133 -195: ok 17134 -195: ok 17135 -195: ok 17136 -195: ok 17137 -195: ok 17138 -195: ok 17139 -195: ok 17140 -195: ok 17141 -195: ok 17142 -195: ok 17143 -195: ok 17144 -195: ok 17145 -195: ok 17146 -195: ok 17147 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17214 -195: ok 17215 -195: ok 17216 -195: ok 17217 -195: ok 17218 -195: ok 17219 -195: ok 17220 -195: ok 17221 -195: ok 17222 -195: ok 17223 -195: ok 17224 -195: ok 17225 -195: ok 17226 -195: ok 17227 -195: ok 17228 -195: ok 17229 -195: ok 17230 -195: ok 17231 -195: ok 17232 -195: ok 17233 -195: ok 17234 -195: ok 17235 -195: ok 17236 -195: ok 17237 -195: ok 17238 -195: ok 17239 -195: ok 17240 -195: ok 17241 -195: ok 17242 -195: ok 17243 -195: ok 17244 -195: ok 17245 -195: ok 17246 -195: ok 17247 -195: ok 17248 -195: ok 17249 -195: ok 17250 -195: ok 17251 -195: ok 17252 -195: ok 17253 -195: ok 17254 -195: ok 17255 -195: ok 17256 -195: ok 17257 -195: ok 17258 -195: ok 17259 -195: ok 17260 -195: ok 17261 -195: ok 17262 -195: ok 17263 -195: ok 17264 -195: ok 17265 -195: ok 17266 -195: ok 17267 -195: ok 17268 -195: ok 17269 -195: ok 17270 -195: ok 17271 -195: ok 17272 -195: ok 17273 -195: ok 17274 -195: ok 17275 -195: ok 17276 -195: ok 17277 -195: ok 17278 -195: ok 17279 -195: ok 17280 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17347 -195: ok 17348 -195: ok 17349 -195: ok 17350 -195: ok 17351 -195: ok 17352 -195: ok 17353 -195: ok 17354 -195: ok 17355 -195: ok 17356 -195: ok 17357 -195: ok 17358 -195: ok 17359 -195: ok 17360 -195: ok 17361 -195: ok 17362 -195: ok 17363 -195: ok 17364 -195: ok 17365 -195: ok 17366 -195: ok 17367 -195: ok 17368 -195: ok 17369 -195: ok 17370 -195: ok 17371 -195: ok 17372 -195: ok 17373 -195: ok 17374 -195: ok 17375 -195: ok 17376 -195: ok 17377 -195: ok 17378 -195: ok 17379 -195: ok 17380 -195: ok 17381 -195: ok 17382 -195: ok 17383 -195: ok 17384 -195: ok 17385 -195: ok 17386 -195: ok 17387 -195: ok 17388 -195: ok 17389 -195: ok 17390 -195: ok 17391 -195: ok 17392 -195: ok 17393 -195: ok 17394 -195: ok 17395 -195: ok 17396 -195: ok 17397 -195: ok 17398 -195: ok 17399 -195: ok 17400 -195: ok 17401 -195: ok 17402 -195: ok 17403 -195: ok 17404 -195: ok 17405 -195: ok 17406 -195: ok 17407 -195: ok 17408 -195: ok 17409 -195: ok 17410 -195: ok 17411 -195: ok 17412 -195: ok 17413 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17480 -195: ok 17481 -195: ok 17482 -195: ok 17483 -195: ok 17484 -195: ok 17485 -195: ok 17486 -195: ok 17487 -195: ok 17488 -195: ok 17489 -195: ok 17490 -195: ok 17491 -195: ok 17492 -195: ok 17493 -195: ok 17494 -195: ok 17495 -195: ok 17496 -195: ok 17497 -195: ok 17498 -195: ok 17499 -195: ok 17500 -195: ok 17501 -195: ok 17502 -195: ok 17503 -195: ok 17504 -195: ok 17505 -195: ok 17506 -195: ok 17507 -195: ok 17508 -195: ok 17509 -195: ok 17510 -195: ok 17511 -195: ok 17512 -195: ok 17513 -195: ok 17514 -195: ok 17515 -195: ok 17516 -195: ok 17517 -195: ok 17518 -195: ok 17519 -195: ok 17520 -195: ok 17521 -195: ok 17522 -195: ok 17523 -195: ok 17524 -195: ok 17525 -195: ok 17526 -195: ok 17527 -195: ok 17528 -195: ok 17529 -195: ok 17530 -195: ok 17531 -195: ok 17532 -195: ok 17533 -195: ok 17534 -195: ok 17535 -195: ok 17536 -195: ok 17537 -195: ok 17538 -195: ok 17539 -195: ok 17540 -195: ok 17541 -195: ok 17542 -195: ok 17543 -195: ok 17544 -195: ok 17545 -195: ok 17546 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17613 -195: ok 17614 -195: ok 17615 -195: ok 17616 -195: ok 17617 -195: ok 17618 -195: ok 17619 -195: ok 17620 -195: ok 17621 -195: ok 17622 -195: ok 17623 -195: ok 17624 -195: ok 17625 -195: ok 17626 -195: ok 17627 -195: ok 17628 -195: ok 17629 -195: ok 17630 -195: ok 17631 -195: ok 17632 -195: ok 17633 -195: ok 17634 -195: ok 17635 -195: ok 17636 -195: ok 17637 -195: ok 17638 -195: ok 17639 -195: ok 17640 -195: ok 17641 -195: ok 17642 -195: ok 17643 -195: ok 17644 -195: ok 17645 -195: ok 17646 -195: ok 17647 -195: ok 17648 -195: ok 17649 -195: ok 17650 -195: ok 17651 -195: ok 17652 -195: ok 17653 -195: ok 17654 -195: ok 17655 -195: ok 17656 -195: ok 17657 -195: ok 17658 -195: ok 17659 -195: ok 17660 -195: ok 17661 -195: ok 17662 -195: ok 17663 -195: ok 17664 -195: ok 17665 -195: ok 17666 -195: ok 17667 -195: ok 17668 -195: ok 17669 -195: ok 17670 -195: ok 17671 -195: ok 17672 -195: ok 17673 -195: ok 17674 -195: ok 17675 -195: ok 17676 -195: ok 17677 -195: ok 17678 -195: ok 17679 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17746 -195: ok 17747 -195: ok 17748 -195: ok 17749 -195: ok 17750 -195: ok 17751 -195: ok 17752 -195: ok 17753 -195: ok 17754 -195: ok 17755 -195: ok 17756 -195: ok 17757 -195: ok 17758 -195: ok 17759 -195: ok 17760 -195: ok 17761 -195: ok 17762 -195: ok 17763 -195: ok 17764 -195: ok 17765 -195: ok 17766 -195: ok 17767 -195: ok 17768 -195: ok 17769 -195: ok 17770 -195: ok 17771 -195: ok 17772 -195: ok 17773 -195: ok 17774 -195: ok 17775 -195: ok 17776 -195: ok 17777 -195: ok 17778 -195: ok 17779 -195: ok 17780 -195: ok 17781 -195: ok 17782 -195: ok 17783 -195: ok 17784 -195: ok 17785 -195: ok 17786 -195: ok 17787 -195: ok 17788 -195: ok 17789 -195: ok 17790 -195: ok 17791 -195: ok 17792 -195: ok 17793 -195: ok 17794 -195: ok 17795 -195: ok 17796 -195: ok 17797 -195: ok 17798 -195: ok 17799 -195: ok 17800 -195: ok 17801 -195: ok 17802 -195: ok 17803 -195: ok 17804 -195: ok 17805 -195: ok 17806 -195: ok 17807 -195: ok 17808 -195: ok 17809 -195: ok 17810 -195: ok 17811 -195: ok 17812 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17879 -195: ok 17880 -195: ok 17881 -195: ok 17882 -195: ok 17883 -195: ok 17884 -195: ok 17885 -195: ok 17886 -195: ok 17887 -195: ok 17888 -195: ok 17889 -195: ok 17890 -195: ok 17891 -195: ok 17892 -195: ok 17893 -195: ok 17894 -195: ok 17895 -195: ok 17896 -195: ok 17897 -195: ok 17898 -195: ok 17899 -195: ok 17900 -195: ok 17901 -195: ok 17902 -195: ok 17903 -195: ok 17904 -195: ok 17905 -195: ok 17906 -195: ok 17907 -195: ok 17908 -195: ok 17909 -195: ok 17910 -195: ok 17911 -195: ok 17912 -195: ok 17913 -195: ok 17914 -195: ok 17915 -195: ok 17916 -195: ok 17917 -195: ok 17918 -195: ok 17919 -195: ok 17920 -195: ok 17921 -195: ok 17922 -195: ok 17923 -195: ok 17924 -195: ok 17925 -195: ok 17926 -195: ok 17927 -195: ok 17928 -195: ok 17929 -195: ok 17930 -195: ok 17931 -195: ok 17932 -195: ok 17933 -195: ok 17934 -195: ok 17935 -195: ok 17936 -195: ok 17937 -195: ok 17938 -195: ok 17939 -195: ok 17940 -195: ok 17941 -195: ok 17942 -195: ok 17943 -195: ok 17944 -195: ok 17945 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18012 -195: ok 18013 -195: ok 18014 -195: ok 18015 -195: ok 18016 -195: ok 18017 -195: ok 18018 -195: ok 18019 -195: ok 18020 -195: ok 18021 -195: ok 18022 -195: ok 18023 -195: ok 18024 -195: ok 18025 -195: ok 18026 -195: ok 18027 -195: ok 18028 -195: ok 18029 -195: ok 18030 -195: ok 18031 -195: ok 18032 -195: ok 18033 -195: ok 18034 -195: ok 18035 -195: ok 18036 -195: ok 18037 -195: ok 18038 -195: ok 18039 -195: ok 18040 -195: ok 18041 -195: ok 18042 -195: ok 18043 -195: ok 18044 -195: ok 18045 -195: ok 18046 -195: ok 18047 -195: ok 18048 -195: ok 18049 -195: ok 18050 -195: ok 18051 -195: ok 18052 -195: ok 18053 -195: ok 18054 -195: ok 18055 -195: ok 18056 -195: ok 18057 -195: ok 18058 -195: ok 18059 -195: ok 18060 -195: ok 18061 -195: ok 18062 -195: ok 18063 -195: ok 18064 -195: ok 18065 -195: ok 18066 -195: ok 18067 -195: ok 18068 -195: ok 18069 -195: ok 18070 -195: ok 18071 -195: ok 18072 -195: ok 18073 -195: ok 18074 -195: ok 18075 -195: ok 18076 -195: ok 18077 -195: ok 18078 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18145 -195: ok 18146 -195: ok 18147 -195: ok 18148 -195: ok 18149 -195: ok 18150 -195: ok 18151 -195: ok 18152 -195: ok 18153 -195: ok 18154 -195: ok 18155 -195: ok 18156 -195: ok 18157 -195: ok 18158 -195: ok 18159 -195: ok 18160 -195: ok 18161 -195: ok 18162 -195: ok 18163 -195: ok 18164 -195: ok 18165 -195: ok 18166 -195: ok 18167 -195: ok 18168 -195: ok 18169 -195: ok 18170 -195: ok 18171 -195: ok 18172 -195: ok 18173 -195: ok 18174 -195: ok 18175 -195: ok 18176 -195: ok 18177 -195: ok 18178 -195: ok 18179 -195: ok 18180 -195: ok 18181 -195: ok 18182 -195: ok 18183 -195: ok 18184 -195: ok 18185 -195: ok 18186 -195: ok 18187 -195: ok 18188 -195: ok 18189 -195: ok 18190 -195: ok 18191 -195: ok 18192 -195: ok 18193 -195: ok 18194 -195: ok 18195 -195: ok 18196 -195: ok 18197 -195: ok 18198 -195: ok 18199 -195: ok 18200 -195: ok 18201 -195: ok 18202 -195: ok 18203 -195: ok 18204 -195: ok 18205 -195: ok 18206 -195: ok 18207 -195: ok 18208 -195: ok 18209 -195: ok 18210 -195: ok 18211 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18278 -195: ok 18279 -195: ok 18280 -195: ok 18281 -195: ok 18282 -195: ok 18283 -195: ok 18284 -195: ok 18285 -195: ok 18286 -195: ok 18287 -195: ok 18288 -195: ok 18289 -195: ok 18290 -195: ok 18291 -195: ok 18292 -195: ok 18293 -195: ok 18294 -195: ok 18295 -195: ok 18296 -195: ok 18297 -195: ok 18298 -195: ok 18299 -195: ok 18300 -195: ok 18301 -195: ok 18302 -195: ok 18303 -195: ok 18304 -195: ok 18305 -195: ok 18306 -195: ok 18307 -195: ok 18308 -195: ok 18309 -195: ok 18310 -195: ok 18311 -195: ok 18312 -195: ok 18313 -195: ok 18314 -195: ok 18315 -195: ok 18316 -195: ok 18317 -195: ok 18318 -195: ok 18319 -195: ok 18320 -195: ok 18321 -195: ok 18322 -195: ok 18323 -195: ok 18324 -195: ok 18325 -195: ok 18326 -195: ok 18327 -195: ok 18328 -195: ok 18329 -195: ok 18330 -195: ok 18331 -195: ok 18332 -195: ok 18333 -195: ok 18334 -195: ok 18335 -195: ok 18336 -195: ok 18337 -195: ok 18338 -195: ok 18339 -195: ok 18340 -195: ok 18341 -195: ok 18342 -195: ok 18343 -195: ok 18344 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18411 -195: ok 18412 -195: ok 18413 -195: ok 18414 -195: ok 18415 -195: ok 18416 -195: ok 18417 -195: ok 18418 -195: ok 18419 -195: ok 18420 -195: ok 18421 -195: ok 18422 -195: ok 18423 -195: ok 18424 -195: ok 18425 -195: ok 18426 -195: ok 18427 -195: ok 18428 -195: ok 18429 -195: ok 18430 -195: ok 18431 -195: ok 18432 -195: ok 18433 -195: ok 18434 -195: ok 18435 -195: ok 18436 -195: ok 18437 -195: ok 18438 -195: ok 18439 -195: ok 18440 -195: ok 18441 -195: ok 18442 -195: ok 18443 -195: ok 18444 -195: ok 18445 -195: ok 18446 -195: ok 18447 -195: ok 18448 -195: ok 18449 -195: ok 18450 -195: ok 18451 -195: ok 18452 -195: ok 18453 -195: ok 18454 -195: ok 18455 -195: ok 18456 -195: ok 18457 -195: ok 18458 -195: ok 18459 -195: ok 18460 -195: ok 18461 -195: ok 18462 -195: ok 18463 -195: ok 18464 -195: ok 18465 -195: ok 18466 -195: ok 18467 -195: ok 18468 -195: ok 18469 -195: ok 18470 -195: ok 18471 -195: ok 18472 -195: ok 18473 -195: ok 18474 -195: ok 18475 -195: ok 18476 -195: ok 18477 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18544 -195: ok 18545 -195: ok 18546 -195: ok 18547 -195: ok 18548 -195: ok 18549 -195: ok 18550 -195: ok 18551 -195: ok 18552 -195: ok 18553 -195: ok 18554 -195: ok 18555 -195: ok 18556 -195: ok 18557 -195: ok 18558 -195: ok 18559 -195: ok 18560 -195: ok 18561 -195: ok 18562 -195: ok 18563 -195: ok 18564 -195: ok 18565 -195: ok 18566 -195: ok 18567 -195: ok 18568 -195: ok 18569 -195: ok 18570 -195: ok 18571 -195: ok 18572 -195: ok 18573 -195: ok 18574 -195: ok 18575 -195: ok 18576 -195: ok 18577 -195: ok 18578 -195: ok 18579 -195: ok 18580 -195: ok 18581 -195: ok 18582 -195: ok 18583 -195: ok 18584 -195: ok 18585 -195: ok 18586 -195: ok 18587 -195: ok 18588 -195: ok 18589 -195: ok 18590 -195: ok 18591 -195: ok 18592 -195: ok 18593 -195: ok 18594 -195: ok 18595 -195: ok 18596 -195: ok 18597 -195: ok 18598 -195: ok 18599 -195: ok 18600 -195: ok 18601 -195: ok 18602 -195: ok 18603 -195: ok 18604 -195: ok 18605 -195: ok 18606 -195: ok 18607 -195: ok 18608 -195: ok 18609 -195: ok 18610 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18677 -195: ok 18678 -195: ok 18679 -195: ok 18680 -195: ok 18681 -195: ok 18682 -195: ok 18683 -195: ok 18684 -195: ok 18685 -195: ok 18686 -195: ok 18687 -195: ok 18688 -195: ok 18689 -195: ok 18690 -195: ok 18691 -195: ok 18692 -195: ok 18693 -195: ok 18694 -195: ok 18695 -195: ok 18696 -195: ok 18697 -195: ok 18698 -195: ok 18699 -195: ok 18700 -195: ok 18701 -195: ok 18702 -195: ok 18703 -195: ok 18704 -195: ok 18705 -195: ok 18706 -195: ok 18707 -195: ok 18708 -195: ok 18709 -195: ok 18710 -195: ok 18711 -195: ok 18712 -195: ok 18713 -195: ok 18714 -195: ok 18715 -195: ok 18716 -195: ok 18717 -195: ok 18718 -195: ok 18719 -195: ok 18720 -195: ok 18721 -195: ok 18722 -195: ok 18723 -195: ok 18724 -195: ok 18725 -195: ok 18726 -195: ok 18727 -195: ok 18728 -195: ok 18729 -195: ok 18730 -195: ok 18731 -195: ok 18732 -195: ok 18733 -195: ok 18734 -195: ok 18735 -195: ok 18736 -195: ok 18737 -195: ok 18738 -195: ok 18739 -195: ok 18740 -195: ok 18741 -195: ok 18742 -195: ok 18743 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18810 -195: ok 18811 -195: ok 18812 -195: ok 18813 -195: ok 18814 -195: ok 18815 -195: ok 18816 -195: ok 18817 -195: ok 18818 -195: ok 18819 -195: ok 18820 -195: ok 18821 -195: ok 18822 -195: ok 18823 -195: ok 18824 -195: ok 18825 -195: ok 18826 -195: ok 18827 -195: ok 18828 -195: ok 18829 -195: ok 18830 -195: ok 18831 -195: ok 18832 -195: ok 18833 -195: ok 18834 -195: ok 18835 -195: ok 18836 -195: ok 18837 -195: ok 18838 -195: ok 18839 -195: ok 18840 -195: ok 18841 -195: ok 18842 -195: ok 18843 -195: ok 18844 -195: ok 18845 -195: ok 18846 -195: ok 18847 -195: ok 18848 -195: ok 18849 -195: ok 18850 -195: ok 18851 -195: ok 18852 -195: ok 18853 -195: ok 18854 -195: ok 18855 -195: ok 18856 -195: ok 18857 -195: ok 18858 -195: ok 18859 -195: ok 18860 -195: ok 18861 -195: ok 18862 -195: ok 18863 -195: ok 18864 -195: ok 18865 -195: ok 18866 -195: ok 18867 -195: ok 18868 -195: ok 18869 -195: ok 18870 -195: ok 18871 -195: ok 18872 -195: ok 18873 -195: ok 18874 -195: ok 18875 -195: ok 18876 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18943 -195: ok 18944 -195: ok 18945 -195: ok 18946 -195: ok 18947 -195: ok 18948 -195: ok 18949 -195: ok 18950 -195: ok 18951 -195: ok 18952 -195: ok 18953 -195: ok 18954 -195: ok 18955 -195: ok 18956 -195: ok 18957 -195: ok 18958 -195: ok 18959 -195: ok 18960 -195: ok 18961 -195: ok 18962 -195: ok 18963 -195: ok 18964 -195: ok 18965 -195: ok 18966 -195: ok 18967 -195: ok 18968 -195: ok 18969 -195: ok 18970 -195: ok 18971 -195: ok 18972 -195: ok 18973 -195: ok 18974 -195: ok 18975 -195: ok 18976 -195: ok 18977 -195: ok 18978 -195: ok 18979 -195: ok 18980 -195: ok 18981 -195: ok 18982 -195: ok 18983 -195: ok 18984 -195: ok 18985 -195: ok 18986 -195: ok 18987 -195: ok 18988 -195: ok 18989 -195: ok 18990 -195: ok 18991 -195: ok 18992 -195: ok 18993 -195: ok 18994 -195: ok 18995 -195: ok 18996 -195: ok 18997 -195: ok 18998 -195: ok 18999 -195: ok 19000 -195: ok 19001 -195: ok 19002 -195: ok 19003 -195: ok 19004 -195: ok 19005 -195: ok 19006 -195: ok 19007 -195: ok 19008 -195: ok 19009 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19076 -195: ok 19077 -195: ok 19078 -195: ok 19079 -195: ok 19080 -195: ok 19081 -195: ok 19082 -195: ok 19083 -195: ok 19084 -195: ok 19085 -195: ok 19086 -195: ok 19087 -195: ok 19088 -195: ok 19089 -195: ok 19090 -195: ok 19091 -195: ok 19092 -195: ok 19093 -195: ok 19094 -195: ok 19095 -195: ok 19096 -195: ok 19097 -195: ok 19098 -195: ok 19099 -195: ok 19100 -195: ok 19101 -195: ok 19102 -195: ok 19103 -195: ok 19104 -195: ok 19105 -195: ok 19106 -195: ok 19107 -195: ok 19108 -195: ok 19109 -195: ok 19110 -195: ok 19111 -195: ok 19112 -195: ok 19113 -195: ok 19114 -195: ok 19115 -195: ok 19116 -195: ok 19117 -195: ok 19118 -195: ok 19119 -195: ok 19120 -195: ok 19121 -195: ok 19122 -195: ok 19123 -195: ok 19124 -195: ok 19125 -195: ok 19126 -195: ok 19127 -195: ok 19128 -195: ok 19129 -195: ok 19130 -195: ok 19131 -195: ok 19132 -195: ok 19133 -195: ok 19134 -195: ok 19135 -195: ok 19136 -195: ok 19137 -195: ok 19138 -195: ok 19139 -195: ok 19140 -195: ok 19141 -195: ok 19142 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19209 -195: ok 19210 -195: ok 19211 -195: ok 19212 -195: ok 19213 -195: ok 19214 -195: ok 19215 -195: ok 19216 -195: ok 19217 -195: ok 19218 -195: ok 19219 -195: ok 19220 -195: ok 19221 -195: ok 19222 -195: ok 19223 -195: ok 19224 -195: ok 19225 -195: ok 19226 -195: ok 19227 -195: ok 19228 -195: ok 19229 -195: ok 19230 -195: ok 19231 -195: ok 19232 -195: ok 19233 -195: ok 19234 -195: ok 19235 -195: ok 19236 -195: ok 19237 -195: ok 19238 -195: ok 19239 -195: ok 19240 -195: ok 19241 -195: ok 19242 -195: ok 19243 -195: ok 19244 -195: ok 19245 -195: ok 19246 -195: ok 19247 -195: ok 19248 -195: ok 19249 -195: ok 19250 -195: ok 19251 -195: ok 19252 -195: ok 19253 -195: ok 19254 -195: ok 19255 -195: ok 19256 -195: ok 19257 -195: ok 19258 -195: ok 19259 -195: ok 19260 -195: ok 19261 -195: ok 19262 -195: ok 19263 -195: ok 19264 -195: ok 19265 -195: ok 19266 -195: ok 19267 -195: ok 19268 -195: ok 19269 -195: ok 19270 -195: ok 19271 -195: ok 19272 -195: ok 19273 -195: ok 19274 -195: ok 19275 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19342 -195: ok 19343 -195: ok 19344 -195: ok 19345 -195: ok 19346 -195: ok 19347 -195: ok 19348 -195: ok 19349 -195: ok 19350 -195: ok 19351 -195: ok 19352 -195: ok 19353 -195: ok 19354 -195: ok 19355 -195: ok 19356 -195: ok 19357 -195: ok 19358 -195: ok 19359 -195: ok 19360 -195: ok 19361 -195: ok 19362 -195: ok 19363 -195: ok 19364 -195: ok 19365 -195: ok 19366 -195: ok 19367 -195: ok 19368 -195: ok 19369 -195: ok 19370 -195: ok 19371 -195: ok 19372 -195: ok 19373 -195: ok 19374 -195: ok 19375 -195: ok 19376 -195: ok 19377 -195: ok 19378 -195: ok 19379 -195: ok 19380 -195: ok 19381 -195: ok 19382 -195: ok 19383 -195: ok 19384 -195: ok 19385 -195: ok 19386 -195: ok 19387 -195: ok 19388 -195: ok 19389 -195: ok 19390 -195: ok 19391 -195: ok 19392 -195: ok 19393 -195: ok 19394 -195: ok 19395 -195: ok 19396 -195: ok 19397 -195: ok 19398 -195: ok 19399 -195: ok 19400 -195: ok 19401 -195: ok 19402 -195: ok 19403 -195: ok 19404 -195: ok 19405 -195: ok 19406 -195: ok 19407 -195: ok 19408 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19475 -195: ok 19476 -195: ok 19477 -195: ok 19478 -195: ok 19479 -195: ok 19480 -195: ok 19481 -195: ok 19482 -195: ok 19483 -195: ok 19484 -195: ok 19485 -195: ok 19486 -195: ok 19487 -195: ok 19488 -195: ok 19489 -195: ok 19490 -195: ok 19491 -195: ok 19492 -195: ok 19493 -195: ok 19494 -195: ok 19495 -195: ok 19496 -195: ok 19497 -195: ok 19498 -195: ok 19499 -195: ok 19500 -195: ok 19501 -195: ok 19502 -195: ok 19503 -195: ok 19504 -195: ok 19505 -195: ok 19506 -195: ok 19507 -195: ok 19508 -195: ok 19509 -195: ok 19510 -195: ok 19511 -195: ok 19512 -195: ok 19513 -195: ok 19514 -195: ok 19515 -195: ok 19516 -195: ok 19517 -195: ok 19518 -195: ok 19519 -195: ok 19520 -195: ok 19521 -195: ok 19522 -195: ok 19523 -195: ok 19524 -195: ok 19525 -195: ok 19526 -195: ok 19527 -195: ok 19528 -195: ok 19529 -195: ok 19530 -195: ok 19531 -195: ok 19532 -195: ok 19533 -195: ok 19534 -195: ok 19535 -195: ok 19536 -195: ok 19537 -195: ok 19538 -195: ok 19539 -195: ok 19540 -195: ok 19541 -195: ok 19542 -195: ok 19543 -195: ok 19544 -195: ok 19545 -195: ok 19546 -195: ok 19547 -195: ok 19548 -195: ok 19549 -195: ok 19550 -195: ok 19551 -195: ok 19552 -195: ok 19553 -195: ok 19554 -195: ok 19555 -195: ok 19556 -195: ok 19557 -195: ok 19558 -195: ok 19559 -195: ok 19560 -195: ok 19561 -195: ok 19562 -195: ok 19563 -195: ok 19564 -195: ok 19565 -195: ok 19566 -195: ok 19567 -195: ok 19568 -195: ok 19569 -195: ok 19570 -195: ok 19571 -195: ok 19572 -195: ok 19573 -195: ok 19574 -195: ok 19575 -195: ok 19576 -195: ok 19577 -195: ok 19578 -195: ok 19579 -195: ok 19580 -195: ok 19581 -195: ok 19582 -195: ok 19583 -195: ok 19584 -195: ok 19585 -195: ok 19586 -195: ok 19587 -195: ok 19588 -195: ok 19589 -195: ok 19590 -195: ok 19591 -195: ok 19592 -195: ok 19593 -195: ok 19594 -195: ok 19595 -195: ok 19596 -195: ok 19597 -195: ok 19598 -195: ok 19599 -195: ok 19600 -195: ok 19601 -195: ok 19602 -195: ok 19603 -195: ok 19604 -195: ok 19605 -195: ok 19606 -195: ok 19607 -195: ok 19608 -195: ok 19609 -195: ok 19610 -195: ok 19611 -195: ok 19612 -195: ok 19613 -195: ok 19614 -195: ok 19615 -195: ok 19616 -195: ok 19617 -195: ok 19618 -195: ok 19619 -195: ok 19620 -195: ok 19621 -195: ok 19622 -195: ok 19623 -195: ok 19624 -195: ok 19625 -195: ok 19626 -195: ok 19627 -195: ok 19628 -195: ok 19629 -195: ok 19630 -195: ok 19631 -195: ok 19632 -195: ok 19633 -195: ok 19634 -195: ok 19635 -195: ok 19636 -195: ok 19637 -195: ok 19638 -195: ok 19639 -195: ok 19640 -195: ok 19641 -195: ok 19642 -195: ok 19643 -195: ok 19644 -195: ok 19645 -195: ok 19646 -195: ok 19647 -195: ok 19648 -195: ok 19649 -195: ok 19650 -195: ok 19651 -195: ok 19652 -195: ok 19653 -195: ok 19654 -195: ok 19655 -195: ok 19656 -195: ok 19657 -195: ok 19658 -195: ok 19659 -195: ok 19660 -195: ok 19661 -195: ok 19662 -195: ok 19663 -195: ok 19664 -195: ok 19665 -195: ok 19666 -195: ok 19667 -195: ok 19668 -195: ok 19669 -195: ok 19670 -195: ok 19671 -195: ok 19672 -195: ok 19673 -195: ok 19674 -195: ok 19675 -195: ok 19676 -195: ok 19677 -195: ok 19678 -195: ok 19679 -195: ok 19680 -195: ok 19681 -195: ok 19682 -195: ok 19683 -195: ok 19684 -195: ok 19685 -195: ok 19686 -195: ok 19687 -195: ok 19688 -195: ok 19689 -195: ok 19690 -195: ok 19691 -195: ok 19692 -195: ok 19693 -195: ok 19694 -195: ok 19695 -195: ok 19696 -195: ok 19697 -195: ok 19698 -195: ok 19699 -195: ok 19700 -195: ok 19701 -195: ok 19702 -195: ok 19703 -195: ok 19704 -195: ok 19705 -195: ok 19706 -195: ok 19707 -195: ok 19708 -195: ok 19709 -195: ok 19710 -195: ok 19711 -195: ok 19712 -195: ok 19713 -195: ok 19714 -195: ok 19715 -195: ok 19716 -195: ok 19717 -195: ok 19718 -195: ok 19719 -195: ok 19720 -195: ok 19721 -195: ok 19722 -195: ok 19723 -195: ok 19724 -195: ok 19725 -195: ok 19726 -195: ok 19727 -195: ok 19728 -195: ok 19729 -195: ok 19730 -195: ok 19731 -195: ok 19732 -195: ok 19733 -195: ok 19734 -195: ok 19735 -195: ok 19736 -195: ok 19737 -195: ok 19738 -195: ok 19739 -195: ok 19740 -195: ok 19741 -195: ok 19742 -195: ok 19743 -195: ok 19744 -195: ok 19745 -195: ok 19746 -195: ok 19747 -195: ok 19748 -195: ok 19749 -195: ok 19750 -195: ok 19751 -195: ok 19752 -195: ok 19753 -195: ok 19754 -195: ok 19755 -195: ok 19756 -195: ok 19757 -195: ok 19758 -195: ok 19759 -195: ok 19760 -195: ok 19761 -195: ok 19762 -195: ok 19763 -195: ok 19764 -195: ok 19765 -195: ok 19766 -195: ok 19767 -195: ok 19768 -195: ok 19769 -195: ok 19770 -195: ok 19771 -195: ok 19772 -195: ok 19773 -195: ok 19774 -195: ok 19775 -195: ok 19776 -195: ok 19777 -195: ok 19778 -195: ok 19779 -195: ok 19780 -195: ok 19781 -195: ok 19782 -195: ok 19783 -195: ok 19784 -195: ok 19785 -195: ok 19786 -195: ok 19787 -195: ok 19788 -195: ok 19789 -195: ok 19790 -195: ok 19791 -195: ok 19792 -195: ok 19793 -195: ok 19794 -195: ok 19795 -195: ok 19796 -195: ok 19797 -195: ok 19798 -195: ok 19799 -195: ok 19800 -195: ok 19801 -195: ok 19802 -195: ok 19803 -195: ok 19804 -195: ok 19805 -195: ok 19806 -195: ok 19807 -195: ok 19808 -195: ok 19809 -195: ok 19810 -195: ok 19811 -195: ok 19812 -195: ok 19813 -195: ok 19814 -195: ok 19815 -195: ok 19816 -195: ok 19817 -195: ok 19818 -195: ok 19819 -195: ok 19820 -195: ok 19821 -195: ok 19822 -195: ok 19823 -195: ok 19824 -195: ok 19825 -195: ok 19826 -195: ok 19827 -195: ok 19828 -195: ok 19829 -195: ok 19830 -195: ok 19831 -195: ok 19832 -195: ok 19833 -195: ok 19834 -195: ok 19835 -195: ok 19836 -195: ok 19837 -195: ok 19838 -195: ok 19839 -195: ok 19840 -195: ok 19841 -195: ok 19842 -195: ok 19843 -195: ok 19844 -195: ok 19845 -195: ok 19846 -195: ok 19847 -195: ok 19848 -195: ok 19849 -195: ok 19850 -195: ok 19851 -195: ok 19852 -195: ok 19853 -195: ok 19854 -195: ok 19855 -195: ok 19856 -195: ok 19857 -195: ok 19858 -195: ok 19859 -195: ok 19860 -195: ok 19861 -195: ok 19862 -195: ok 19863 -195: ok 19864 -195: ok 19865 -195: ok 19866 -195: ok 19867 -195: ok 19868 -195: ok 19869 -195: ok 19870 -195: ok 19871 -195: ok 19872 -195: ok 19873 -195: ok 19874 -195: ok 19875 -195: ok 19876 -195: ok 19877 -195: ok 19878 -195: ok 19879 -195: ok 19880 -195: ok 19881 -195: ok 19882 -195: ok 19883 -195: ok 19884 -195: ok 19885 -195: ok 19886 -195: ok 19887 -195: ok 19888 -195: ok 19889 -195: ok 19890 -195: ok 19891 -195: ok 19892 -195: ok 19893 -195: ok 19894 -195: ok 19895 -195: ok 19896 -195: ok 19897 -195: ok 19898 -195: ok 19899 -195: ok 19900 -195: ok 19901 -195: ok 19902 -195: ok 19903 -195: ok 19904 -195: ok 19905 -195: ok 19906 -195: ok 19907 -195: ok 19908 -195: ok 19909 -195: ok 19910 -195: ok 19911 -195: ok 19912 -195: ok 19913 -195: ok 19914 -195: ok 19915 -195: ok 19916 -195: ok 19917 -195: ok 19918 -195: ok 19919 -195: ok 19920 -195: ok 19921 -195: ok 19922 -195: ok 19923 -195: ok 19924 -195: ok 19925 -195: ok 19926 -195: ok 19927 -195: ok 19928 -195: ok 19929 -195: ok 19930 -195: ok 19931 -195: ok 19932 -195: ok 19933 -195: ok 19934 -195: ok 19935 -195: ok 19936 -195: ok 19937 -195: ok 19938 -195: ok 19939 -195: ok 19940 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20007 -195: ok 20008 -195: ok 20009 -195: ok 20010 -195: ok 20011 -195: ok 20012 -195: ok 20013 -195: ok 20014 -195: ok 20015 -195: ok 20016 -195: ok 20017 -195: ok 20018 -195: ok 20019 -195: ok 20020 -195: ok 20021 -195: ok 20022 -195: ok 20023 -195: ok 20024 -195: ok 20025 -195: ok 20026 -195: ok 20027 -195: ok 20028 -195: ok 20029 -195: ok 20030 -195: ok 20031 -195: ok 20032 -195: ok 20033 -195: ok 20034 -195: ok 20035 -195: ok 20036 -195: ok 20037 -195: ok 20038 -195: ok 20039 -195: ok 20040 -195: ok 20041 -195: ok 20042 -195: ok 20043 -195: ok 20044 -195: ok 20045 -195: ok 20046 -195: ok 20047 -195: ok 20048 -195: ok 20049 -195: ok 20050 -195: ok 20051 -195: ok 20052 -195: ok 20053 -195: ok 20054 -195: ok 20055 -195: ok 20056 -195: ok 20057 -195: ok 20058 -195: ok 20059 -195: ok 20060 -195: ok 20061 -195: ok 20062 -195: ok 20063 -195: ok 20064 -195: ok 20065 -195: ok 20066 -195: ok 20067 -195: ok 20068 -195: ok 20069 -195: ok 20070 -195: ok 20071 -195: ok 20072 -195: ok 20073 -195: ok 20074 -195: ok 20075 -195: ok 20076 -195: ok 20077 -195: ok 20078 -195: ok 20079 -195: ok 20080 -195: ok 20081 -195: ok 20082 -195: ok 20083 -195: ok 20084 -195: ok 20085 -195: ok 20086 -195: ok 20087 -195: ok 20088 -195: ok 20089 -195: ok 20090 -195: ok 20091 -195: ok 20092 -195: ok 20093 -195: ok 20094 -195: ok 20095 -195: ok 20096 -195: ok 20097 -195: ok 20098 -195: ok 20099 -195: ok 20100 -195: ok 20101 -195: ok 20102 -195: ok 20103 -195: ok 20104 -195: ok 20105 -195: ok 20106 -195: ok 20107 -195: ok 20108 -195: ok 20109 -195: ok 20110 -195: ok 20111 -195: ok 20112 -195: ok 20113 -195: ok 20114 -195: ok 20115 -195: ok 20116 -195: ok 20117 -195: ok 20118 -195: ok 20119 -195: ok 20120 -195: ok 20121 -195: ok 20122 -195: ok 20123 -195: ok 20124 -195: ok 20125 -195: ok 20126 -195: ok 20127 -195: ok 20128 -195: ok 20129 -195: ok 20130 -195: ok 20131 -195: ok 20132 -195: ok 20133 -195: ok 20134 -195: ok 20135 -195: ok 20136 -195: ok 20137 -195: ok 20138 -195: ok 20139 -195: ok 20140 -195: ok 20141 -195: ok 20142 -195: ok 20143 -195: ok 20144 -195: ok 20145 -195: ok 20146 -195: ok 20147 -195: ok 20148 -195: ok 20149 -195: ok 20150 -195: ok 20151 -195: ok 20152 -195: ok 20153 -195: ok 20154 -195: ok 20155 -195: ok 20156 -195: ok 20157 -195: ok 20158 -195: ok 20159 -195: ok 20160 -195: ok 20161 -195: ok 20162 -195: ok 20163 -195: ok 20164 -195: ok 20165 -195: ok 20166 -195: ok 20167 -195: ok 20168 -195: ok 20169 -195: ok 20170 -195: ok 20171 -195: ok 20172 -195: ok 20173 -195: ok 20174 -195: ok 20175 -195: ok 20176 -195: ok 20177 -195: ok 20178 -195: ok 20179 -195: ok 20180 -195: ok 20181 -195: ok 20182 -195: ok 20183 -195: ok 20184 -195: ok 20185 -195: ok 20186 -195: ok 20187 -195: ok 20188 -195: ok 20189 -195: ok 20190 -195: ok 20191 -195: ok 20192 -195: ok 20193 -195: ok 20194 -195: ok 20195 -195: ok 20196 -195: ok 20197 -195: ok 20198 -195: ok 20199 -195: ok 20200 -195: ok 20201 -195: ok 20202 -195: ok 20203 -195: ok 20204 -195: ok 20205 -195: ok 20206 -195: ok 20207 -195: ok 20208 -195: ok 20209 -195: ok 20210 -195: ok 20211 -195: ok 20212 -195: ok 20213 -195: ok 20214 -195: ok 20215 -195: ok 20216 -195: ok 20217 -195: ok 20218 -195: ok 20219 -195: ok 20220 -195: ok 20221 -195: ok 20222 -195: ok 20223 -195: ok 20224 -195: ok 20225 -195: ok 20226 -195: ok 20227 -195: ok 20228 -195: ok 20229 -195: ok 20230 -195: ok 20231 -195: ok 20232 -195: ok 20233 -195: ok 20234 -195: ok 20235 -195: ok 20236 -195: ok 20237 -195: ok 20238 -195: ok 20239 -195: ok 20240 -195: ok 20241 -195: ok 20242 -195: ok 20243 -195: ok 20244 -195: ok 20245 -195: ok 20246 -195: ok 20247 -195: ok 20248 -195: ok 20249 -195: ok 20250 -195: ok 20251 -195: ok 20252 -195: ok 20253 -195: ok 20254 -195: ok 20255 -195: ok 20256 -195: ok 20257 -195: ok 20258 -195: ok 20259 -195: ok 20260 -195: ok 20261 -195: ok 20262 -195: ok 20263 -195: ok 20264 -195: ok 20265 -195: ok 20266 -195: ok 20267 -195: ok 20268 -195: ok 20269 -195: ok 20270 -195: ok 20271 -195: ok 20272 -195: ok 20273 -195: ok 20274 -195: ok 20275 -195: ok 20276 -195: ok 20277 -195: ok 20278 -195: ok 20279 -195: ok 20280 -195: ok 20281 -195: ok 20282 -195: ok 20283 -195: ok 20284 -195: ok 20285 -195: ok 20286 -195: ok 20287 -195: ok 20288 -195: ok 20289 -195: ok 20290 -195: ok 20291 -195: ok 20292 -195: ok 20293 -195: ok 20294 -195: ok 20295 -195: ok 20296 -195: ok 20297 -195: ok 20298 -195: ok 20299 -195: ok 20300 -195: ok 20301 -195: ok 20302 -195: ok 20303 -195: ok 20304 -195: ok 20305 -195: ok 20306 -195: ok 20307 -195: ok 20308 -195: ok 20309 -195: ok 20310 -195: ok 20311 -195: ok 20312 -195: ok 20313 -195: ok 20314 -195: ok 20315 -195: ok 20316 -195: ok 20317 -195: ok 20318 -195: ok 20319 -195: ok 20320 -195: ok 20321 -195: ok 20322 -195: ok 20323 -195: ok 20324 -195: ok 20325 -195: ok 20326 -195: ok 20327 -195: ok 20328 -195: ok 20329 -195: ok 20330 -195: ok 20331 -195: ok 20332 -195: ok 20333 -195: ok 20334 -195: ok 20335 -195: ok 20336 -195: ok 20337 -195: ok 20338 -195: ok 20339 -195: ok 20340 -195: ok 20341 -195: ok 20342 -195: ok 20343 -195: ok 20344 -195: ok 20345 -195: ok 20346 -195: ok 20347 -195: ok 20348 -195: ok 20349 -195: ok 20350 -195: ok 20351 -195: ok 20352 -195: ok 20353 -195: ok 20354 -195: ok 20355 -195: ok 20356 -195: ok 20357 -195: ok 20358 -195: ok 20359 -195: ok 20360 -195: ok 20361 -195: ok 20362 -195: ok 20363 -195: ok 20364 -195: ok 20365 -195: ok 20366 -195: ok 20367 -195: ok 20368 -195: ok 20369 -195: ok 20370 -195: ok 20371 -195: ok 20372 -195: ok 20373 -195: ok 20374 -195: ok 20375 -195: ok 20376 -195: ok 20377 -195: ok 20378 -195: ok 20379 -195: ok 20380 -195: ok 20381 -195: ok 20382 -195: ok 20383 -195: ok 20384 -195: ok 20385 -195: ok 20386 -195: ok 20387 -195: ok 20388 -195: ok 20389 -195: ok 20390 -195: ok 20391 -195: ok 20392 -195: ok 20393 -195: ok 20394 -195: ok 20395 -195: ok 20396 -195: ok 20397 -195: ok 20398 -195: ok 20399 -195: ok 20400 -195: ok 20401 -195: ok 20402 -195: ok 20403 -195: ok 20404 -195: ok 20405 -195: ok 20406 -195: ok 20407 -195: ok 20408 -195: ok 20409 -195: ok 20410 -195: ok 20411 -195: ok 20412 -195: ok 20413 -195: ok 20414 -195: ok 20415 -195: ok 20416 -195: ok 20417 -195: ok 20418 -195: ok 20419 -195: ok 20420 -195: ok 20421 -195: ok 20422 -195: ok 20423 -195: ok 20424 -195: ok 20425 -195: ok 20426 -195: ok 20427 -195: ok 20428 -195: ok 20429 -195: ok 20430 -195: ok 20431 -195: ok 20432 -195: ok 20433 -195: ok 20434 -195: ok 20435 -195: ok 20436 -195: ok 20437 -195: ok 20438 -195: ok 20439 -195: ok 20440 -195: ok 20441 -195: ok 20442 -195: ok 20443 -195: ok 20444 -195: ok 20445 -195: ok 20446 -195: ok 20447 -195: ok 20448 -195: ok 20449 -195: ok 20450 -195: ok 20451 -195: ok 20452 -195: ok 20453 -195: ok 20454 -195: ok 20455 -195: ok 20456 -195: ok 20457 -195: ok 20458 -195: ok 20459 -195: ok 20460 -195: ok 20461 -195: ok 20462 -195: ok 20463 -195: ok 20464 -195: ok 20465 -195: ok 20466 -195: ok 20467 -195: ok 20468 -195: ok 20469 -195: ok 20470 -195: ok 20471 -195: ok 20472 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20539 -195: ok 20540 -195: ok 20541 -195: ok 20542 -195: ok 20543 -195: ok 20544 -195: ok 20545 -195: ok 20546 -195: ok 20547 -195: ok 20548 -195: ok 20549 -195: ok 20550 -195: ok 20551 -195: ok 20552 -195: ok 20553 -195: ok 20554 -195: ok 20555 -195: ok 20556 -195: ok 20557 -195: ok 20558 -195: ok 20559 -195: ok 20560 -195: ok 20561 -195: ok 20562 -195: ok 20563 -195: ok 20564 -195: ok 20565 -195: ok 20566 -195: ok 20567 -195: ok 20568 -195: ok 20569 -195: ok 20570 -195: ok 20571 -195: ok 20572 -195: ok 20573 -195: ok 20574 -195: ok 20575 -195: ok 20576 -195: ok 20577 -195: ok 20578 -195: ok 20579 -195: ok 20580 -195: ok 20581 -195: ok 20582 -195: ok 20583 -195: ok 20584 -195: ok 20585 -195: ok 20586 -195: ok 20587 -195: ok 20588 -195: ok 20589 -195: ok 20590 -195: ok 20591 -195: ok 20592 -195: ok 20593 -195: ok 20594 -195: ok 20595 -195: ok 20596 -195: ok 20597 -195: ok 20598 -195: ok 20599 -195: ok 20600 -195: ok 20601 -195: ok 20602 -195: ok 20603 -195: ok 20604 -195: ok 20605 -195: ok 20606 -195: ok 20607 -195: ok 20608 -195: ok 20609 -195: ok 20610 -195: ok 20611 -195: ok 20612 -195: ok 20613 -195: ok 20614 -195: ok 20615 -195: ok 20616 -195: ok 20617 -195: ok 20618 -195: ok 20619 -195: ok 20620 -195: ok 20621 -195: ok 20622 -195: ok 20623 -195: ok 20624 -195: ok 20625 -195: ok 20626 -195: ok 20627 -195: ok 20628 -195: ok 20629 -195: ok 20630 -195: ok 20631 -195: ok 20632 -195: ok 20633 -195: ok 20634 -195: ok 20635 -195: ok 20636 -195: ok 20637 -195: ok 20638 -195: ok 20639 -195: ok 20640 -195: ok 20641 -195: ok 20642 -195: ok 20643 -195: ok 20644 -195: ok 20645 -195: ok 20646 -195: ok 20647 -195: ok 20648 -195: ok 20649 -195: ok 20650 -195: ok 20651 -195: ok 20652 -195: ok 20653 -195: ok 20654 -195: ok 20655 -195: ok 20656 -195: ok 20657 -195: ok 20658 -195: ok 20659 -195: ok 20660 -195: ok 20661 -195: ok 20662 -195: ok 20663 -195: ok 20664 -195: ok 20665 -195: ok 20666 -195: ok 20667 -195: ok 20668 -195: ok 20669 -195: ok 20670 -195: ok 20671 -195: ok 20672 -195: ok 20673 -195: ok 20674 -195: ok 20675 -195: ok 20676 -195: ok 20677 -195: ok 20678 -195: ok 20679 -195: ok 20680 -195: ok 20681 -195: ok 20682 -195: ok 20683 -195: ok 20684 -195: ok 20685 -195: ok 20686 -195: ok 20687 -195: ok 20688 -195: ok 20689 -195: ok 20690 -195: ok 20691 -195: ok 20692 -195: ok 20693 -195: ok 20694 -195: ok 20695 -195: ok 20696 -195: ok 20697 -195: ok 20698 -195: ok 20699 -195: ok 20700 -195: ok 20701 -195: ok 20702 -195: ok 20703 -195: ok 20704 -195: ok 20705 -195: ok 20706 -195: ok 20707 -195: ok 20708 -195: ok 20709 -195: ok 20710 -195: ok 20711 -195: ok 20712 -195: ok 20713 -195: ok 20714 -195: ok 20715 -195: ok 20716 -195: ok 20717 -195: ok 20718 -195: ok 20719 -195: ok 20720 -195: ok 20721 -195: ok 20722 -195: ok 20723 -195: ok 20724 -195: ok 20725 -195: ok 20726 -195: ok 20727 -195: ok 20728 -195: ok 20729 -195: ok 20730 -195: ok 20731 -195: ok 20732 -195: ok 20733 -195: ok 20734 -195: ok 20735 -195: ok 20736 -195: ok 20737 -195: ok 20738 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21869 -195: ok 21870 -195: ok 21871 -195: ok 21872 -195: ok 21873 -195: ok 21874 -195: ok 21875 -195: ok 21876 -195: ok 21877 -195: ok 21878 -195: ok 21879 -195: ok 21880 -195: ok 21881 -195: ok 21882 -195: ok 21883 -195: ok 21884 -195: ok 21885 -195: ok 21886 -195: ok 21887 -195: ok 21888 -195: ok 21889 -195: ok 21890 -195: ok 21891 -195: ok 21892 -195: ok 21893 -195: ok 21894 -195: ok 21895 -195: ok 21896 -195: ok 21897 -195: ok 21898 -195: ok 21899 -195: ok 21900 -195: ok 21901 -195: ok 21902 -195: ok 21903 -195: ok 21904 -195: ok 21905 -195: ok 21906 -195: ok 21907 -195: ok 21908 -195: ok 21909 -195: ok 21910 -195: ok 21911 -195: ok 21912 -195: ok 21913 -195: ok 21914 -195: ok 21915 -195: ok 21916 -195: ok 21917 -195: ok 21918 -195: ok 21919 -195: ok 21920 -195: ok 21921 -195: ok 21922 -195: ok 21923 -195: ok 21924 -195: ok 21925 -195: ok 21926 -195: ok 21927 -195: ok 21928 -195: ok 21929 -195: ok 21930 -195: ok 21931 -195: ok 21932 -195: ok 21933 -195: ok 21934 -195: ok 21935 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22002 -195: ok 22003 -195: ok 22004 -195: ok 22005 -195: ok 22006 -195: ok 22007 -195: ok 22008 -195: ok 22009 -195: ok 22010 -195: ok 22011 -195: ok 22012 -195: ok 22013 -195: ok 22014 -195: ok 22015 -195: ok 22016 -195: ok 22017 -195: ok 22018 -195: ok 22019 -195: ok 22020 -195: ok 22021 -195: ok 22022 -195: ok 22023 -195: ok 22024 -195: ok 22025 -195: ok 22026 -195: ok 22027 -195: ok 22028 -195: ok 22029 -195: ok 22030 -195: ok 22031 -195: ok 22032 -195: ok 22033 -195: ok 22034 -195: ok 22035 -195: ok 22036 -195: ok 22037 -195: ok 22038 -195: ok 22039 -195: ok 22040 -195: ok 22041 -195: ok 22042 -195: ok 22043 -195: ok 22044 -195: ok 22045 -195: ok 22046 -195: ok 22047 -195: ok 22048 -195: ok 22049 -195: ok 22050 -195: ok 22051 -195: ok 22052 -195: ok 22053 -195: ok 22054 -195: ok 22055 -195: ok 22056 -195: ok 22057 -195: ok 22058 -195: ok 22059 -195: ok 22060 -195: ok 22061 -195: ok 22062 -195: ok 22063 -195: ok 22064 -195: ok 22065 -195: ok 22066 -195: ok 22067 -195: ok 22068 -195: ok 22069 -195: ok 22070 -195: ok 22071 -195: ok 22072 -195: ok 22073 -195: ok 22074 -195: ok 22075 -195: ok 22076 -195: ok 22077 -195: ok 22078 -195: ok 22079 -195: ok 22080 -195: ok 22081 -195: ok 22082 -195: ok 22083 -195: ok 22084 -195: ok 22085 -195: ok 22086 -195: ok 22087 -195: ok 22088 -195: ok 22089 -195: ok 22090 -195: ok 22091 -195: ok 22092 -195: ok 22093 -195: ok 22094 -195: ok 22095 -195: ok 22096 -195: ok 22097 -195: ok 22098 -195: ok 22099 -195: ok 22100 -195: ok 22101 -195: ok 22102 -195: ok 22103 -195: ok 22104 -195: ok 22105 -195: ok 22106 -195: ok 22107 -195: ok 22108 -195: ok 22109 -195: ok 22110 -195: ok 22111 -195: ok 22112 -195: ok 22113 -195: ok 22114 -195: ok 22115 -195: ok 22116 -195: ok 22117 -195: ok 22118 -195: ok 22119 -195: ok 22120 -195: ok 22121 -195: ok 22122 -195: ok 22123 -195: ok 22124 -195: ok 22125 -195: ok 22126 -195: ok 22127 -195: ok 22128 -195: ok 22129 -195: ok 22130 -195: ok 22131 -195: ok 22132 -195: ok 22133 -195: ok 22134 -195: ok 22135 -195: ok 22136 -195: ok 22137 -195: ok 22138 -195: ok 22139 -195: ok 22140 -195: ok 22141 -195: ok 22142 -195: ok 22143 -195: ok 22144 -195: ok 22145 -195: ok 22146 -195: ok 22147 -195: ok 22148 -195: ok 22149 -195: ok 22150 -195: ok 22151 -195: ok 22152 -195: ok 22153 -195: ok 22154 -195: ok 22155 -195: ok 22156 -195: ok 22157 -195: ok 22158 -195: ok 22159 -195: ok 22160 -195: ok 22161 -195: ok 22162 -195: ok 22163 -195: ok 22164 -195: ok 22165 -195: ok 22166 -195: ok 22167 -195: ok 22168 -195: ok 22169 -195: ok 22170 -195: ok 22171 -195: ok 22172 -195: ok 22173 -195: ok 22174 -195: ok 22175 -195: ok 22176 -195: ok 22177 -195: ok 22178 -195: ok 22179 -195: ok 22180 -195: ok 22181 -195: ok 22182 -195: ok 22183 -195: ok 22184 -195: ok 22185 -195: ok 22186 -195: ok 22187 -195: ok 22188 -195: ok 22189 -195: ok 22190 -195: ok 22191 -195: ok 22192 -195: ok 22193 -195: ok 22194 -195: ok 22195 -195: ok 22196 -195: ok 22197 -195: ok 22198 -195: ok 22199 -195: ok 22200 -195: ok 22201 -195: ok 22202 -195: ok 22203 -195: ok 22204 -195: ok 22205 -195: ok 22206 -195: ok 22207 -195: ok 22208 -195: ok 22209 -195: ok 22210 -195: ok 22211 -195: ok 22212 -195: ok 22213 -195: ok 22214 -195: ok 22215 -195: ok 22216 -195: ok 22217 -195: ok 22218 -195: ok 22219 -195: ok 22220 -195: ok 22221 -195: ok 22222 -195: ok 22223 -195: ok 22224 -195: ok 22225 -195: ok 22226 -195: ok 22227 -195: ok 22228 -195: ok 22229 -195: ok 22230 -195: ok 22231 -195: ok 22232 -195: ok 22233 -195: ok 22234 -195: ok 22235 -195: ok 22236 -195: ok 22237 -195: ok 22238 -195: ok 22239 -195: ok 22240 -195: ok 22241 -195: ok 22242 -195: ok 22243 -195: ok 22244 -195: ok 22245 -195: ok 22246 -195: ok 22247 -195: ok 22248 -195: ok 22249 -195: ok 22250 -195: ok 22251 -195: ok 22252 -195: ok 22253 -195: ok 22254 -195: ok 22255 -195: ok 22256 -195: ok 22257 -195: ok 22258 -195: ok 22259 -195: ok 22260 -195: ok 22261 -195: ok 22262 -195: ok 22263 -195: ok 22264 -195: ok 22265 -195: ok 22266 -195: ok 22267 -195: ok 22268 -195: ok 22269 -195: ok 22270 -195: ok 22271 -195: ok 22272 -195: ok 22273 -195: ok 22274 -195: ok 22275 -195: ok 22276 -195: ok 22277 -195: ok 22278 -195: ok 22279 -195: ok 22280 -195: ok 22281 -195: ok 22282 -195: ok 22283 -195: ok 22284 -195: ok 22285 -195: ok 22286 -195: ok 22287 -195: ok 22288 -195: ok 22289 -195: ok 22290 -195: ok 22291 -195: ok 22292 -195: ok 22293 -195: ok 22294 -195: ok 22295 -195: ok 22296 -195: ok 22297 -195: ok 22298 -195: ok 22299 -195: ok 22300 -195: ok 22301 -195: ok 22302 -195: ok 22303 -195: ok 22304 -195: ok 22305 -195: ok 22306 -195: ok 22307 -195: ok 22308 -195: ok 22309 -195: ok 22310 -195: ok 22311 -195: ok 22312 -195: ok 22313 -195: ok 22314 -195: ok 22315 -195: ok 22316 -195: ok 22317 -195: ok 22318 -195: ok 22319 -195: ok 22320 -195: ok 22321 -195: ok 22322 -195: ok 22323 -195: ok 22324 -195: ok 22325 -195: ok 22326 -195: ok 22327 -195: ok 22328 -195: ok 22329 -195: ok 22330 -195: ok 22331 -195: ok 22332 -195: ok 22333 -195: ok 22334 -195: ok 22335 -195: ok 22336 -195: ok 22337 -195: ok 22338 -195: ok 22339 -195: ok 22340 -195: ok 22341 -195: ok 22342 -195: ok 22343 -195: ok 22344 -195: ok 22345 -195: ok 22346 -195: ok 22347 -195: ok 22348 -195: ok 22349 -195: ok 22350 -195: ok 22351 -195: ok 22352 -195: ok 22353 -195: ok 22354 -195: ok 22355 -195: ok 22356 -195: ok 22357 -195: ok 22358 -195: ok 22359 -195: ok 22360 -195: ok 22361 -195: ok 22362 -195: ok 22363 -195: ok 22364 -195: ok 22365 -195: ok 22366 -195: ok 22367 -195: ok 22368 -195: ok 22369 -195: ok 22370 -195: ok 22371 -195: ok 22372 -195: ok 22373 -195: ok 22374 -195: ok 22375 -195: ok 22376 -195: ok 22377 -195: ok 22378 -195: ok 22379 -195: ok 22380 -195: ok 22381 -195: ok 22382 -195: ok 22383 -195: ok 22384 -195: ok 22385 -195: ok 22386 -195: ok 22387 -195: ok 22388 -195: ok 22389 -195: ok 22390 -195: ok 22391 -195: ok 22392 -195: ok 22393 -195: ok 22394 -195: ok 22395 -195: ok 22396 -195: ok 22397 -195: ok 22398 -195: ok 22399 -195: ok 22400 -195: ok 22401 -195: ok 22402 -195: ok 22403 -195: ok 22404 -195: ok 22405 -195: ok 22406 -195: ok 22407 -195: ok 22408 -195: ok 22409 -195: ok 22410 -195: ok 22411 -195: ok 22412 -195: ok 22413 -195: ok 22414 -195: ok 22415 -195: ok 22416 -195: ok 22417 -195: ok 22418 -195: ok 22419 -195: ok 22420 -195: ok 22421 -195: ok 22422 -195: ok 22423 -195: ok 22424 -195: ok 22425 -195: ok 22426 -195: ok 22427 -195: ok 22428 -195: ok 22429 -195: ok 22430 -195: ok 22431 -195: ok 22432 -195: ok 22433 -195: ok 22434 -195: ok 22435 -195: ok 22436 -195: ok 22437 -195: ok 22438 -195: ok 22439 -195: ok 22440 -195: ok 22441 -195: ok 22442 -195: ok 22443 -195: ok 22444 -195: ok 22445 -195: ok 22446 -195: ok 22447 -195: ok 22448 -195: ok 22449 -195: ok 22450 -195: ok 22451 -195: ok 22452 -195: ok 22453 -195: ok 22454 -195: ok 22455 -195: ok 22456 -195: ok 22457 -195: ok 22458 -195: ok 22459 -195: ok 22460 -195: ok 22461 -195: ok 22462 -195: ok 22463 -195: ok 22464 -195: ok 22465 -195: ok 22466 -195: ok 22467 -195: ok 22468 -195: ok 22469 -195: ok 22470 -195: ok 22471 -195: ok 22472 -195: ok 22473 -195: ok 22474 -195: ok 22475 -195: ok 22476 -195: ok 22477 -195: ok 22478 -195: ok 22479 -195: ok 22480 -195: ok 22481 -195: ok 22482 -195: ok 22483 -195: ok 22484 -195: ok 22485 -195: ok 22486 -195: ok 22487 -195: ok 22488 -195: ok 22489 -195: ok 22490 -195: ok 22491 -195: ok 22492 -195: ok 22493 -195: ok 22494 -195: ok 22495 -195: ok 22496 -195: ok 22497 -195: ok 22498 -195: ok 22499 -195: ok 22500 -195: ok 22501 -195: ok 22502 -195: ok 22503 -195: ok 22504 -195: ok 22505 -195: ok 22506 -195: ok 22507 -195: ok 22508 -195: ok 22509 -195: ok 22510 -195: ok 22511 -195: ok 22512 -195: ok 22513 -195: ok 22514 -195: ok 22515 -195: ok 22516 -195: ok 22517 -195: ok 22518 -195: ok 22519 -195: ok 22520 -195: ok 22521 -195: ok 22522 -195: ok 22523 -195: ok 22524 -195: ok 22525 -195: ok 22526 -195: ok 22527 -195: ok 22528 -195: ok 22529 -195: ok 22530 -195: ok 22531 -195: ok 22532 -195: ok 22533 -195: ok 22534 -195: ok 22535 -195: ok 22536 -195: ok 22537 -195: ok 22538 -195: ok 22539 -195: ok 22540 -195: ok 22541 -195: ok 22542 -195: ok 22543 -195: ok 22544 -195: ok 22545 -195: ok 22546 -195: ok 22547 -195: ok 22548 -195: ok 22549 -195: ok 22550 -195: ok 22551 -195: ok 22552 -195: ok 22553 -195: ok 22554 -195: ok 22555 -195: ok 22556 -195: ok 22557 -195: ok 22558 -195: ok 22559 -195: ok 22560 -195: ok 22561 -195: ok 22562 -195: ok 22563 -195: ok 22564 -195: ok 22565 -195: ok 22566 -195: ok 22567 -195: ok 22568 -195: ok 22569 -195: ok 22570 -195: ok 22571 -195: ok 22572 -195: ok 22573 -195: ok 22574 -195: ok 22575 -195: ok 22576 -195: ok 22577 -195: ok 22578 -195: ok 22579 -195: ok 22580 -195: ok 22581 -195: ok 22582 -195: ok 22583 -195: ok 22584 -195: ok 22585 -195: ok 22586 -195: ok 22587 -195: ok 22588 -195: ok 22589 -195: ok 22590 -195: ok 22591 -195: ok 22592 -195: ok 22593 -195: ok 22594 -195: ok 22595 -195: ok 22596 -195: ok 22597 -195: ok 22598 -195: ok 22599 -195: ok 22600 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22667 -195: ok 22668 -195: ok 22669 -195: ok 22670 -195: ok 22671 -195: ok 22672 -195: ok 22673 -195: ok 22674 -195: ok 22675 -195: ok 22676 -195: ok 22677 -195: ok 22678 -195: ok 22679 -195: ok 22680 -195: ok 22681 -195: ok 22682 -195: ok 22683 -195: ok 22684 -195: ok 22685 -195: ok 22686 -195: ok 22687 -195: ok 22688 -195: ok 22689 -195: ok 22690 -195: ok 22691 -195: ok 22692 -195: ok 22693 -195: ok 22694 -195: ok 22695 -195: ok 22696 -195: ok 22697 -195: ok 22698 -195: ok 22699 -195: ok 22700 -195: ok 22701 -195: ok 22702 -195: ok 22703 -195: ok 22704 -195: ok 22705 -195: ok 22706 -195: ok 22707 -195: ok 22708 -195: ok 22709 -195: ok 22710 -195: ok 22711 -195: ok 22712 -195: ok 22713 -195: ok 22714 -195: ok 22715 -195: ok 22716 -195: ok 22717 -195: ok 22718 -195: ok 22719 -195: ok 22720 -195: ok 22721 -195: ok 22722 -195: ok 22723 -195: ok 22724 -195: ok 22725 -195: ok 22726 -195: ok 22727 -195: ok 22728 -195: ok 22729 -195: ok 22730 -195: ok 22731 -195: ok 22732 -195: ok 22733 -195: ok 22734 -195: ok 22735 -195: ok 22736 -195: ok 22737 -195: ok 22738 -195: ok 22739 -195: ok 22740 -195: ok 22741 -195: ok 22742 -195: ok 22743 -195: ok 22744 -195: ok 22745 -195: ok 22746 -195: ok 22747 -195: ok 22748 -195: ok 22749 -195: ok 22750 -195: ok 22751 -195: ok 22752 -195: ok 22753 -195: ok 22754 -195: ok 22755 -195: ok 22756 -195: ok 22757 -195: ok 22758 -195: ok 22759 -195: ok 22760 -195: ok 22761 -195: ok 22762 -195: ok 22763 -195: ok 22764 -195: ok 22765 -195: ok 22766 -195: ok 22767 -195: ok 22768 -195: ok 22769 -195: ok 22770 -195: ok 22771 -195: ok 22772 -195: ok 22773 -195: ok 22774 -195: ok 22775 -195: ok 22776 -195: ok 22777 -195: ok 22778 -195: ok 22779 -195: ok 22780 -195: ok 22781 -195: ok 22782 -195: ok 22783 -195: ok 22784 -195: ok 22785 -195: ok 22786 -195: ok 22787 -195: ok 22788 -195: ok 22789 -195: ok 22790 -195: ok 22791 -195: ok 22792 -195: ok 22793 -195: ok 22794 -195: ok 22795 -195: ok 22796 -195: ok 22797 -195: ok 22798 -195: ok 22799 -195: ok 22800 -195: ok 22801 -195: ok 22802 -195: ok 22803 -195: ok 22804 -195: ok 22805 -195: ok 22806 -195: ok 22807 -195: ok 22808 -195: ok 22809 -195: ok 22810 -195: ok 22811 -195: ok 22812 -195: ok 22813 -195: ok 22814 -195: ok 22815 -195: ok 22816 -195: ok 22817 -195: ok 22818 -195: ok 22819 -195: ok 22820 -195: ok 22821 -195: ok 22822 -195: ok 22823 -195: ok 22824 -195: ok 22825 -195: ok 22826 -195: ok 22827 -195: ok 22828 -195: ok 22829 -195: ok 22830 -195: ok 22831 -195: ok 22832 -195: ok 22833 -195: ok 22834 -195: ok 22835 -195: ok 22836 -195: ok 22837 -195: ok 22838 -195: ok 22839 -195: ok 22840 -195: ok 22841 -195: ok 22842 -195: ok 22843 -195: ok 22844 -195: ok 22845 -195: ok 22846 -195: ok 22847 -195: ok 22848 -195: ok 22849 -195: ok 22850 -195: ok 22851 -195: ok 22852 -195: ok 22853 -195: ok 22854 -195: ok 22855 -195: ok 22856 -195: ok 22857 -195: ok 22858 -195: ok 22859 -195: ok 22860 -195: ok 22861 -195: ok 22862 -195: ok 22863 -195: ok 22864 -195: ok 22865 -195: ok 22866 -195: ok 22867 -195: ok 22868 -195: ok 22869 -195: ok 22870 -195: ok 22871 -195: ok 22872 -195: ok 22873 -195: ok 22874 -195: ok 22875 -195: ok 22876 -195: ok 22877 -195: ok 22878 -195: ok 22879 -195: ok 22880 -195: ok 22881 -195: ok 22882 -195: ok 22883 -195: ok 22884 -195: ok 22885 -195: ok 22886 -195: ok 22887 -195: ok 22888 -195: ok 22889 -195: ok 22890 -195: ok 22891 -195: ok 22892 -195: ok 22893 -195: ok 22894 -195: ok 22895 -195: ok 22896 -195: ok 22897 -195: ok 22898 -195: ok 22899 -195: ok 22900 -195: ok 22901 -195: ok 22902 -195: ok 22903 -195: ok 22904 -195: ok 22905 -195: ok 22906 -195: ok 22907 -195: ok 22908 -195: ok 22909 -195: ok 22910 -195: ok 22911 -195: ok 22912 -195: ok 22913 -195: ok 22914 -195: ok 22915 -195: ok 22916 -195: ok 22917 -195: ok 22918 -195: ok 22919 -195: ok 22920 -195: ok 22921 -195: ok 22922 -195: ok 22923 -195: ok 22924 -195: ok 22925 -195: ok 22926 -195: ok 22927 -195: ok 22928 -195: ok 22929 -195: ok 22930 -195: ok 22931 -195: ok 22932 -195: ok 22933 -195: ok 22934 -195: ok 22935 -195: ok 22936 -195: ok 22937 -195: ok 22938 -195: ok 22939 -195: ok 22940 -195: ok 22941 -195: ok 22942 -195: ok 22943 -195: ok 22944 -195: ok 22945 -195: ok 22946 -195: ok 22947 -195: ok 22948 -195: ok 22949 -195: ok 22950 -195: ok 22951 -195: ok 22952 -195: ok 22953 -195: ok 22954 -195: ok 22955 -195: ok 22956 -195: ok 22957 -195: ok 22958 -195: ok 22959 -195: ok 22960 -195: ok 22961 -195: ok 22962 -195: ok 22963 -195: ok 22964 -195: ok 22965 -195: ok 22966 -195: ok 22967 -195: ok 22968 -195: ok 22969 -195: ok 22970 -195: ok 22971 -195: ok 22972 -195: ok 22973 -195: ok 22974 -195: ok 22975 -195: ok 22976 -195: ok 22977 -195: ok 22978 -195: ok 22979 -195: ok 22980 -195: ok 22981 -195: ok 22982 -195: ok 22983 -195: ok 22984 -195: ok 22985 -195: ok 22986 -195: ok 22987 -195: ok 22988 -195: ok 22989 -195: ok 22990 -195: ok 22991 -195: ok 22992 -195: ok 22993 -195: ok 22994 -195: ok 22995 -195: ok 22996 -195: ok 22997 -195: ok 22998 -195: ok 22999 -195: ok 23000 -195: # math: passed testDistancesAnglesOrthogonality -195: 1..23000 -195: # math: all tests are successful -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aj2_52c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aj4_vab.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajb_tap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajd_f04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajf_f03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajg_f07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajh_2b4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajj_88r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajj_88s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajl_88w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajn_88v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajo_88n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ajw_vwn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aky_4ll.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4al1_48t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4al4_w7e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alg_1gh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alh_a9p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alk_e9p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alu_79o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alv_r9p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alw_hy7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4alx_izn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4am8_pao.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ami_g90.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4amj_cvd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aml_gyu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4an3_5y0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4an9_2p7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anb_yqy.sdf -184/229 Test #195: test_math_2 ...................... Passed 0.56 sec -test 196 - Start 196: test_math_3 - -196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" -196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -196: Environment variables: -196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -196: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anm_wul.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anp_3qi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ans_vgh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anu_em7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anv_751.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anw_o92.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4anx_534.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aof_7l0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aoi_4k0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aoj_v4z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aot_gw8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ap7_f47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4app_n53.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4apu_a2k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aq3_398.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aqc_88a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aqh_tb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aqk_i6p.sdf -196: # math: repeating each test 1000 times -196: # Testing MMFF94 Force Field... -196: # math: entering testInversion -196: ok 1 -196: ok 2 -196: ok 3 -196: ok 4 -196: ok 5 -196: ok 6 -196: ok 7 -196: ok 8 -196: ok 9 -196: ok 10 -196: ok 11 -196: ok 12 -196: ok 13 -196: ok 14 -196: ok 15 -196: ok 16 -196: ok 17 -196: ok 18 -196: ok 19 -196: ok 20 -196: ok 21 -196: ok 22 -196: ok 23 -196: ok 24 -196: ok 25 -196: ok 26 -196: ok 27 -196: ok 28 -196: ok 29 -196: ok 30 -196: ok 31 -196: ok 32 -196: ok 33 -196: ok 34 -196: ok 35 -196: ok 36 -196: ok 37 -196: ok 38 -196: ok 39 -196: ok 40 -196: ok 41 -196: ok 42 -196: ok 43 -196: ok 44 -196: ok 45 -196: ok 46 -196: ok 47 -196: ok 48 -196: ok 49 -196: ok 50 -196: ok 51 -196: ok 52 -196: ok 53 -196: ok 54 -196: ok 55 -196: ok 56 -196: ok 57 -196: ok 58 -196: ok 59 -196: ok 60 -196: ok 61 -196: ok 62 -196: ok 63 -196: ok 64 -196: ok 65 -196: ok 66 -196: ok 67 -196: ok 68 -196: ok 69 -196: ok 70 -196: ok 71 -196: ok 72 -196: ok 73 -196: ok 74 -196: ok 75 -196: ok 76 -196: ok 77 -196: ok 78 -196: ok 79 -196: ok 80 -196: ok 81 -196: ok 82 -196: ok 83 -196: ok 84 -196: ok 85 -196: ok 86 -196: ok 87 -196: ok 88 -196: ok 89 -196: ok 90 -196: ok 91 -196: ok 92 -196: ok 93 -196: ok 94 -196: ok 95 -196: ok 96 -196: ok 97 -196: ok 98 -196: ok 99 -196: ok 100 -196: ok 101 -196: ok 102 -196: ok 103 -196: ok 104 -196: ok 105 -196: ok 106 -196: ok 107 -196: ok 108 -196: ok 109 -196: ok 110 -196: ok 111 -196: ok 112 -196: ok 113 -196: ok 114 -196: ok 115 -196: ok 116 -196: ok 117 -196: ok 118 -196: ok 119 -196: ok 120 -196: ok 121 -196: ok 122 -196: ok 123 -196: ok 124 -196: ok 125 -196: ok 126 -196: ok 127 -196: ok 128 -196: ok 129 -196: ok 130 -196: ok 131 -196: ok 132 -196: ok 133 -196: ok 134 -196: ok 135 -196: ok 136 -196: ok 137 -196: ok 138 -196: ok 139 -196: ok 140 -196: ok 141 -196: ok 142 -196: ok 143 -196: ok 144 -196: ok 145 -196: ok 146 -196: ok 147 -196: ok 148 -196: ok 149 -196: ok 150 -196: ok 151 -196: ok 152 -196: ok 153 -196: ok 154 -196: ok 155 -196: ok 156 -196: ok 157 -196: ok 158 -196: ok 159 -196: ok 160 -196: ok 161 -196: ok 162 -196: ok 163 -196: ok 164 -196: ok 165 -196: ok 166 -196: ok 167 -196: ok 168 -196: ok 169 -196: ok 170 -196: ok 171 -196: ok 172 -196: ok 173 -196: ok 174 -196: ok 175 -196: ok 176 -196: ok 177 -196: ok 178 -196: ok 179 -196: ok 180 -196: ok 181 -196: ok 182 -196: ok 183 -196: ok 184 -196: ok 185 -196: ok 186 -196: ok 187 -196: ok 188 -196: ok 189 -196: ok 190 -196: ok 191 -196: ok 192 -196: ok 193 -196: ok 194 -196: ok 195 -196: ok 196 -196: ok 197 -196: ok 198 -196: ok 199 -196: ok 200 -196: ok 201 -196: ok 202 -196: ok 203 -196: ok 204 -196: ok 205 -196: ok 206 -196: ok 207 -196: ok 208 -196: ok 209 -196: ok 210 -196: ok 211 -196: ok 212 -196: ok 213 -196: ok 214 -196: ok 215 -196: ok 216 -196: ok 217 -196: ok 218 -196: ok 219 -196: ok 220 -196: ok 221 -196: ok 222 -196: ok 223 -196: ok 224 -196: ok 225 -196: ok 226 -196: ok 227 -196: ok 228 -196: ok 229 -196: ok 230 -196: ok 231 -196: ok 232 -196: ok 233 -196: ok 234 -196: ok 235 -196: ok 236 -196: ok 237 -196: ok 238 -196: ok 239 -196: ok 240 -196: ok 241 -196: ok 242 -196: ok 243 -196: ok 244 -196: ok 245 -196: ok 246 -196: ok 247 -196: ok 248 -196: ok 249 -196: ok 250 -196: ok 251 -196: ok 252 -196: ok 253 -196: ok 254 -196: ok 255 -196: ok 256 -196: ok 257 -196: ok 258 -196: ok 259 -196: ok 260 -196: ok 261 -196: ok 262 -196: ok 263 -196: ok 264 -196: ok 265 -196: ok 266 -196: ok 267 -196: ok 268 -196: ok 269 -196: ok 270 -196: ok 271 -196: ok 272 -196: ok 273 -196: ok 274 -196: ok 275 -196: ok 276 -196: ok 277 -196: ok 278 -196: ok 279 -196: ok 280 -196: ok 281 -196: ok 282 -196: ok 283 -196: ok 284 -196: ok 285 -196: ok 286 -196: ok 287 -196: ok 288 -196: ok 289 -196: ok 290 -196: ok 291 -196: ok 292 -196: ok 293 -196: ok 294 -196: ok 295 -196: ok 296 -196: ok 297 -196: ok 298 -196: ok 299 -196: ok 300 -196: ok 301 -196: ok 302 -196: ok 303 -196: ok 304 -196: ok 305 -196: ok 306 -196: ok 307 -196: ok 308 -196: ok 309 -196: ok 310 -196: ok 311 -196: ok 312 -196: ok 313 -196: ok 314 -196: ok 315 -196: ok 316 -196: ok 317 -196: ok 318 -196: ok 319 -196: ok 320 -196: ok 321 -196: ok 322 -196: ok 323 -196: ok 324 -196: ok 325 -196: ok 326 -196: ok 327 -196: ok 328 -196: ok 329 -196: ok 330 -196: ok 331 -196: ok 332 -196: ok 333 -196: ok 334 -196: ok 335 -196: ok 336 -196: ok 337 -196: ok 338 -196: ok 339 -196: ok 340 -196: ok 341 -196: ok 342 -196: ok 343 -196: ok 344 -196: ok 345 -196: ok 346 -196: ok 347 -196: ok 348 -196: ok 349 -196: ok 350 -196: ok 351 -196: ok 352 -196: ok 353 -196: ok 354 -196: ok 355 -196: ok 356 -196: ok 357 -196: ok 358 -196: ok 359 -196: ok 360 -196: ok 361 -196: ok 362 -196: ok 363 -196: ok 364 -196: ok 365 -196: ok 366 -196: ok 367 -196: ok 368 -196: ok 369 -196: ok 370 -196: ok 371 -196: ok 372 -196: ok 373 -196: ok 374 -196: ok 375 -196: ok 376 -196: ok 377 -196: ok 378 -196: ok 379 -196: ok 380 -196: ok 381 -196: ok 382 -196: ok 383 -196: ok 384 -196: ok 385 -196: ok 386 -196: ok 387 -196: ok 388 -196: ok 389 -196: ok 390 -196: ok 391 -196: ok 392 -196: ok 393 -196: ok 394 -196: ok 395 -196: ok 396 -196: ok 397 -196: ok 398 -196: ok 399 -196: ok 400 -196: ok 401 -196: ok 402 -196: ok 403 -196: ok 404 -196: ok 405 -196: ok 406 -196: ok 407 -196: ok 408 -196: ok 409 -196: ok 410 -196: ok 411 -196: ok 412 -196: ok 413 -196: ok 414 -196: ok 415 -196: ok 416 -196: ok 417 -196: ok 418 -196: ok 419 -196: ok 420 -196: ok 421 -196: ok 422 -196: ok 423 -196: ok 424 -196: ok 425 -196: ok 426 -196: ok 427 -196: ok 428 -196: ok 429 -196: ok 430 -196: ok 431 -196: ok 432 -196: ok 433 -196: ok 434 -196: ok 435 -196: ok 436 -196: ok 437 -196: ok 438 -196: ok 439 -196: ok 440 -196: ok 441 -196: ok 442 -196: ok 443 -196: ok 444 -196: ok 445 -196: ok 446 -196: ok 447 -196: ok 448 -196: ok 449 -196: ok 450 -196: ok 451 -196: ok 452 -196: ok 453 -196: ok 454 -196: ok 455 -196: ok 456 -196: ok 457 -196: ok 458 -196: ok 459 -196: ok 460 -196: ok 461 -196: ok 462 -196: ok 463 -196: ok 464 -196: ok 465 -196: ok 466 -196: ok 467 -196: ok 468 -196: ok 469 -196: ok 470 -196: ok 471 -196: ok 472 -196: ok 473 -196: ok 474 -196: ok 475 -196: ok 476 -196: ok 477 -196: ok 478 -196: ok 479 -196: ok 480 -196: ok 481 -196: ok 482 -196: ok 483 -196: ok 484 -196: ok 485 -196: ok 486 -196: ok 487 -196: ok 488 -196: ok 489 -196: ok 490 -196: ok 491 -196: ok 492 -196: ok 493 -196: ok 494 -196: ok 495 -196: ok 496 -196: ok 497 -196: ok 498 -196: ok 499 -196: ok 500 -196: ok 501 -196: ok 502 -196: ok 503 -196: ok 504 -196: ok 505 -196: ok 506 -196: ok 507 -196: ok 508 -196: ok 509 -196: ok 510 -196: ok 511 -196: ok 512 -196: ok 513 -196: ok 514 -196: ok 515 -196: ok 516 -196: ok 517 -196: ok 518 -196: ok 519 -196: ok 520 -196: ok 521 -196: ok 522 -196: ok 523 -196: ok 524 -196: ok 525 -196: ok 526 -196: ok 527 -196: ok 528 -196: ok 529 -196: ok 530 -196: ok 531 -196: ok 532 -196: ok 533 -196: ok 534 -196: ok 535 -196: ok 536 -196: ok 537 -196: ok 538 -196: ok 539 -196: ok 540 -196: ok 541 -196: ok 542 -196: ok 543 -196: ok 544 -196: ok 545 -196: ok 546 -196: ok 547 -196: ok 548 -196: ok 549 -196: ok 550 -196: ok 551 -196: ok 552 -196: ok 553 -196: ok 554 -196: ok 555 -196: ok 556 -196: ok 557 -196: ok 558 -196: ok 559 -196: ok 560 -196: ok 561 -196: ok 562 -196: ok 563 -196: ok 564 -196: ok 565 -196: ok 566 -196: ok 567 -196: ok 568 -196: ok 569 -196: ok 570 -196: ok 571 -196: ok 572 -196: ok 573 -196: ok 574 -196: ok 575 -196: ok 576 -196: ok 577 -196: ok 578 -196: ok 579 -196: ok 580 -196: ok 581 -196: ok 582 -196: ok 583 -196: ok 584 -196: ok 585 -196: ok 586 -196: ok 587 -196: ok 588 -196: ok 589 -196: ok 590 -196: ok 591 -196: ok 592 -196: ok 593 -196: ok 594 -196: ok 595 -196: ok 596 -196: ok 597 -196: ok 598 -196: ok 599 -196: ok 600 -196: ok 601 -196: ok 602 -196: ok 603 -196: ok 604 -196: ok 605 -196: ok 606 -196: ok 607 -196: ok 608 -196: ok 609 -196: ok 610 -196: ok 611 -196: ok 612 -196: ok 613 -196: ok 614 -196: ok 615 -196: ok 616 -196: ok 617 -196: ok 618 -196: ok 619 -196: ok 620 -196: ok 621 -196: ok 622 -196: ok 623 -196: ok 624 -196: ok 625 -196: ok 626 -196: ok 627 -196: ok 628 -196: ok 629 -196: ok 630 -196: ok 631 -196: ok 632 -196: ok 633 -196: ok 634 -196: ok 635 -196: ok 636 -196: ok 637 -196: ok 638 -196: ok 639 -196: ok 640 -196: ok 641 -196: ok 642 -196: ok 643 -196: ok 644 -196: ok 645 -196: ok 646 -196: ok 647 -196: ok 648 -196: ok 649 -196: ok 650 -196: ok 651 -196: ok 652 -196: ok 653 -196: ok 654 -196: ok 655 -196: ok 656 -196: ok 657 -196: ok 658 -196: ok 659 -196: ok 660 -196: ok 661 -196: ok 662 -196: ok 663 -196: ok 664 -196: ok 665 -196: ok 666 -196: ok 667 -196: ok 668 -196: ok 669 -196: ok 670 -196: ok 671 -196: ok 672 -196: ok 673 -196: ok 674 -196: ok 675 -196: ok 676 -196: ok 677 -196: ok 678 -196: ok 679 -196: ok 680 -196: ok 681 -196: ok 682 -196: ok 683 -196: ok 684 -196: ok 685 -196: ok 686 -196: ok 687 -196: ok 688 -196: ok 689 -196: ok 690 -196: ok 691 -196: ok 692 -196: ok 693 -196: ok 694 -196: ok 695 -196: ok 696 -196: ok 697 -196: ok 698 -196: ok 699 -196: ok 700 -196: ok 701 -196: ok 702 -196: ok 703 -196: ok 704 -196: ok 705 -196: ok 706 -196: ok 707 -196: ok 708 -196: ok 709 -196: ok 710 -196: ok 711 -196: ok 712 -196: ok 713 -196: ok 714 -196: ok 715 -196: ok 716 -196: ok 717 -196: ok 718 -196: ok 719 -196: ok 720 -196: ok 721 -196: ok 722 -196: ok 723 -196: ok 724 -196: ok 725 -196: ok 726 -196: ok 727 -196: ok 728 -196: ok 729 -196: ok 730 -196: ok 731 -196: ok 732 -196: ok 733 -196: ok 734 -196: ok 735 -196: ok 736 -196: ok 737 -196: ok 738 -196: ok 739 -196: ok 740 -196: ok 741 -196: ok 742 -196: ok 743 -196: ok 744 -196: ok 745 -196: ok 746 -196: ok 747 -196: ok 748 -196: ok 749 -196: ok 750 -196: ok 751 -196: ok 752 -196: ok 753 -196: ok 754 -196: ok 755 -196: ok 756 -196: ok 757 -196: ok 758 -196: ok 759 -196: ok 760 -196: ok 761 -196: ok 762 -196: ok 763 -196: ok 764 -196: ok 765 -196: ok 766 -196: ok 767 -196: ok 768 -196: ok 769 -196: ok 770 -196: ok 771 -196: ok 772 -196: ok 773 -196: ok 774 -196: ok 775 -196: ok 776 -196: ok 777 -196: ok 778 -196: ok 779 -196: ok 780 -196: ok 781 -196: ok 782 -196: ok 783 -196: ok 784 -196: ok 785 -196: ok 786 -196: ok 787 -196: ok 788 -196: ok 789 -196: ok 790 -196: ok 791 -196: ok 792 -196: ok 793 -196: ok 794 -196: ok 795 -196: ok 796 -196: ok 797 -196: ok 798 -196: ok 799 -196: ok 800 -196: ok 801 -196: ok 802 -196: ok 803 -196: ok 804 -196: ok 805 -196: ok 806 -196: ok 807 -196: ok 808 -196: ok 809 -196: ok 810 -196: ok 811 -196: ok 812 -196: ok 813 -196: ok 814 -196: ok 815 -196: ok 816 -196: ok 817 -196: ok 818 -196: ok 819 -196: ok 820 -196: ok 821 -196: ok 822 -196: ok 823 -196: ok 824 -196: ok 825 -196: ok 826 -196: ok 827 -196: ok 828 -196: ok 829 -196: ok 830 -196: ok 831 -196: ok 832 -196: ok 833 -196: ok 834 -196: ok 835 -196: ok 836 -196: ok 837 -196: ok 838 -196: ok 839 -196: ok 840 -196: ok 841 -196: ok 842 -196: ok 843 -196: ok 844 -196: ok 845 -196: ok 846 -196: ok 847 -196: ok 848 -196: ok 849 -196: ok 850 -196: ok 851 -196: ok 852 -196: ok 853 -196: ok 854 -196: ok 855 -196: ok 856 -196: ok 857 -196: ok 858 -196: ok 859 -196: ok 860 -196: ok 861 -196: ok 862 -196: ok 863 -196: ok 864 -196: ok 865 -196: ok 866 -196: ok 867 -196: ok 868 -196: ok 869 -196: ok 870 -196: ok 871 -196: ok 872 -196: ok 873 -196: ok 874 -196: ok 875 -196: ok 876 -196: ok 877 -196: ok 878 -196: ok 879 -196: ok 880 -196: ok 881 -196: ok 882 -196: ok 883 -196: ok 884 -196: ok 885 -196: ok 886 -196: ok 887 -196: ok 888 -196: ok 889 -196: ok 890 -196: ok 891 -196: ok 892 -196: ok 893 -196: ok 894 -196: ok 895 -196: ok 896 -196: ok 897 -196: ok 898 -196: ok 899 -196: ok 900 -196: ok 901 -196: ok 902 -196: ok 903 -196: ok 904 -196: ok 905 -196: ok 906 -196: ok 907 -196: ok 908 -196: ok 909 -196: ok 910 -196: ok 911 -196: ok 912 -196: ok 913 -196: ok 914 -196: ok 915 -196: ok 916 -196: ok 917 -196: ok 918 -196: ok 919 -196: ok 920 -196: ok 921 -196: ok 922 -196: ok 923 -196: ok 924 -196: ok 925 -196: ok 926 -196: ok 927 -196: ok 928 -196: ok 929 -196: ok 930 -196: ok 931 -196: ok 932 -196: ok 933 -196: ok 934 -196: ok 935 -196: ok 936 -196: ok 937 -196: ok 938 -196: ok 939 -196: ok 940 -196: ok 941 -196: ok 942 -196: ok 943 -196: ok 944 -196: ok 945 -196: ok 946 -196: ok 947 -196: ok 948 -196: ok 949 -196: ok 950 -196: ok 951 -196: ok 952 -196: ok 953 -196: ok 954 -196: ok 955 -196: ok 956 -196: ok 957 -196: ok 958 -196: ok 959 -196: ok 960 -196: ok 961 -196: ok 962 -196: ok 963 -196: ok 964 -196: ok 965 -196: ok 966 -196: ok 967 -196: ok 968 -196: ok 969 -196: ok 970 -196: ok 971 -196: ok 972 -196: ok 973 -196: ok 974 -196: ok 975 -196: ok 976 -196: ok 977 -196: ok 978 -196: ok 979 -196: ok 980 -196: ok 981 -196: ok 982 -196: ok 983 -196: ok 984 -196: ok 985 -196: ok 986 -196: ok 987 -196: ok 988 -196: ok 989 -196: ok 990 -196: ok 991 -196: ok 992 -196: ok 993 -196: ok 994 -196: ok 995 -196: ok 996 -196: ok 997 -196: ok 998 -196: ok 999 -196: ok 1000 -196: # math: passed testInversion -196: 1..1000 -196: # math: all tests are successful -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aql_txc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ara_c56.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4arb_c57.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ark_m3k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4as7_6lx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4as9_4qs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4asa_59c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4asb_8to.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ase_av9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4asf_62u.sdf -185/229 Test #196: test_math_3 ...................... Passed 0.27 sec -test 197 - Start 197: test_math_4 - -197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" -197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -197: Environment variables: -197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -197: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4asg_814.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ask_k0i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4asx_6oj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4at3_lti.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4at4_t6e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4at5_muj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4att_hnv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4au8_z3r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aua_4au.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4auj_hnw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aux_xtc.sdf -197: # math: repeating each test 1000 times -197: # Testing MMFF94 Force Field... -197: # math: entering testEigenvalues -197: ok 1 -197: ok 2 -197: ok 3 -197: ok 4 -197: ok 5 -197: ok 6 -197: ok 7 -197: ok 8 -197: ok 9 -197: ok 10 -197: ok 11 -197: ok 12 -197: ok 13 -197: ok 14 -197: ok 15 -197: ok 16 -197: ok 17 -197: ok 18 -197: ok 19 -197: ok 20 -197: ok 21 -197: ok 22 -197: ok 23 -197: ok 24 -197: ok 25 -197: ok 26 -197: ok 27 -197: ok 28 -197: ok 29 -197: ok 30 -197: ok 31 -197: ok 32 -197: ok 33 -197: ok 34 -197: ok 35 -197: ok 36 -197: ok 37 -197: ok 38 -197: ok 39 -197: ok 40 -197: ok 41 -197: ok 42 -197: ok 43 -197: ok 44 -197: ok 45 -197: ok 46 -197: ok 47 -197: ok 48 -197: ok 49 -197: ok 50 -197: ok 51 -197: ok 52 -197: ok 53 -197: ok 54 -197: ok 55 -197: ok 56 -197: ok 57 -197: ok 58 -197: ok 59 -197: ok 60 -197: ok 61 -197: ok 62 -197: ok 63 -197: ok 64 -197: ok 65 -197: ok 66 -197: ok 67 -197: ok 68 -197: ok 69 -197: ok 70 -197: ok 71 -197: ok 72 -197: ok 73 -197: ok 74 -197: ok 75 -197: ok 76 -197: ok 77 -197: ok 78 -197: ok 79 -197: ok 80 -197: ok 81 -197: ok 82 -197: ok 83 -197: ok 84 -197: ok 85 -197: ok 86 -197: ok 87 -197: ok 88 -197: ok 89 -197: ok 90 -197: ok 91 -197: ok 92 -197: ok 93 -197: ok 94 -197: ok 95 -197: ok 96 -197: ok 97 -197: ok 98 -197: ok 99 -197: ok 100 -197: ok 101 -197: ok 102 -197: ok 103 -197: ok 104 -197: ok 105 -197: ok 106 -197: ok 107 -197: ok 108 -197: ok 109 -197: ok 110 -197: ok 111 -197: ok 112 -197: ok 113 -197: ok 114 -197: ok 115 -197: ok 116 -197: ok 117 -197: ok 118 -197: ok 119 -197: ok 120 -197: ok 121 -197: ok 122 -197: ok 123 -197: ok 124 -197: ok 125 -197: ok 126 -197: ok 127 -197: ok 128 -197: ok 129 -197: ok 130 -197: ok 131 -197: ok 132 -197: ok 133 -197: ok 134 -197: ok 135 -197: ok 136 -197: ok 137 -197: ok 138 -197: ok 139 -197: ok 140 -197: ok 141 -197: ok 142 -197: ok 143 -197: ok 144 -197: ok 145 -197: ok 146 -197: ok 147 -197: ok 148 -197: ok 149 -197: ok 150 -197: ok 151 -197: ok 152 -197: ok 153 -197: ok 154 -197: ok 155 -197: ok 156 -197: ok 157 -197: ok 158 -197: ok 159 -197: ok 160 -197: ok 161 -197: ok 162 -197: ok 163 -197: ok 164 -197: ok 165 -197: ok 166 -197: ok 167 -197: ok 168 -197: ok 169 -197: ok 170 -197: ok 171 -197: ok 172 -197: ok 173 -197: ok 174 -197: ok 175 -197: ok 176 -197: ok 177 -197: ok 178 -197: ok 179 -197: ok 180 -197: ok 181 -197: ok 182 -197: ok 183 -197: ok 184 -197: ok 185 -197: ok 186 -197: ok 187 -197: ok 188 -197: ok 189 -197: ok 190 -197: ok 191 -197: ok 192 -197: ok 193 -197: ok 194 -197: ok 195 -197: ok 196 -197: ok 197 -197: ok 198 -197: ok 199 -197: ok 200 -197: ok 201 -197: ok 202 -197: ok 203 -197: ok 204 -197: ok 205 -197: ok 206 -197: ok 207 -197: ok 208 -197: ok 209 -197: ok 210 -197: ok 211 -197: ok 212 -197: ok 213 -197: ok 214 -197: ok 215 -197: ok 216 -197: ok 217 -197: ok 218 -197: ok 219 -197: ok 220 -197: ok 221 -197: ok 222 -197: ok 223 -197: ok 224 -197: ok 225 -197: ok 226 -197: ok 227 -197: ok 228 -197: ok 229 -197: ok 230 -197: ok 231 -197: ok 232 -197: ok 233 -197: ok 234 -197: ok 235 -197: ok 236 -197: ok 237 -197: ok 238 -197: ok 239 -197: ok 240 -197: ok 241 -197: ok 242 -197: ok 243 -197: ok 244 -197: ok 245 -197: ok 246 -197: ok 247 -197: ok 248 -197: ok 249 -197: ok 250 -197: ok 251 -197: ok 252 -197: ok 253 -197: ok 254 -197: ok 255 -197: ok 256 -197: ok 257 -197: ok 258 -197: ok 259 -197: ok 260 -197: ok 261 -197: ok 262 -197: ok 263 -197: ok 264 -197: ok 265 -197: ok 266 -197: ok 267 -197: ok 268 -197: ok 269 -197: ok 270 -197: ok 271 -197: ok 272 -197: ok 273 -197: ok 274 -197: ok 275 -197: ok 276 -197: ok 277 -197: ok 278 -197: ok 279 -197: ok 280 -197: ok 281 -197: ok 282 -197: ok 283 -197: ok 284 -197: ok 285 -197: ok 286 -197: ok 287 -197: ok 288 -197: ok 289 -197: ok 290 -197: ok 291 -197: ok 292 -197: ok 293 -197: ok 294 -197: ok 295 -197: ok 296 -197: ok 297 -197: ok 298 -197: ok 299 -197: ok 300 -197: ok 301 -197: ok 302 -197: ok 303 -197: ok 304 -197: ok 305 -197: ok 306 -197: ok 307 -197: ok 308 -197: ok 309 -197: ok 310 -197: ok 311 -197: ok 312 -197: ok 313 -197: ok 314 -197: ok 315 -197: ok 316 -197: ok 317 -197: ok 318 -197: ok 319 -197: ok 320 -197: ok 321 -197: ok 322 -197: ok 323 -197: ok 324 -197: ok 325 -197: ok 326 -197: ok 327 -197: ok 328 -197: ok 329 -197: ok 330 -197: ok 331 -197: ok 332 -197: ok 333 -197: ok 334 -197: ok 335 -197: ok 336 -197: ok 337 -197: ok 338 -197: ok 339 -197: ok 340 -197: ok 341 -197: ok 342 -197: ok 343 -197: ok 344 -197: ok 345 -197: ok 346 -197: ok 347 -197: ok 348 -197: ok 349 -197: ok 350 -197: ok 351 -197: ok 352 -197: ok 353 -197: ok 354 -197: ok 355 -197: ok 356 -197: ok 357 -197: ok 358 -197: ok 359 -197: ok 360 -197: ok 361 -197: ok 362 -197: ok 363 -197: ok 364 -197: ok 365 -197: ok 366 -197: ok 367 -197: ok 368 -197: ok 369 -197: ok 370 -197: ok 371 -197: ok 372 -197: ok 373 -197: ok 374 -197: ok 375 -197: ok 376 -197: ok 377 -197: ok 378 -197: ok 379 -197: ok 380 -197: ok 381 -197: ok 382 -197: ok 383 -197: ok 384 -197: ok 385 -197: ok 386 -197: ok 387 -197: ok 388 -197: ok 389 -197: ok 390 -197: ok 391 -197: ok 392 -197: ok 393 -197: ok 394 -197: ok 395 -197: ok 396 -197: ok 397 -197: ok 398 -197: ok 399 -197: ok 400 -197: ok 401 -197: ok 402 -197: ok 403 -197: ok 404 -197: ok 405 -197: ok 406 -197: ok 407 -197: ok 408 -197: ok 409 -197: ok 410 -197: ok 411 -197: ok 412 -197: ok 413 -197: ok 414 -197: ok 415 -197: ok 416 -197: ok 417 -197: ok 418 -197: ok 419 -197: ok 420 -197: ok 421 -197: ok 422 -197: ok 423 -197: ok 424 -197: ok 425 -197: ok 426 -197: ok 427 -197: ok 428 -197: ok 429 -197: ok 430 -197: ok 431 -197: ok 432 -197: ok 433 -197: ok 434 -197: ok 435 -197: ok 436 -197: ok 437 -197: ok 438 -197: ok 439 -197: ok 440 -197: ok 441 -197: ok 442 -197: ok 443 -197: ok 444 -197: ok 445 -197: ok 446 -197: ok 447 -197: ok 448 -197: ok 449 -197: ok 450 -197: ok 451 -197: ok 452 -197: ok 453 -197: ok 454 -197: ok 455 -197: ok 456 -197: ok 457 -197: ok 458 -197: ok 459 -197: ok 460 -197: ok 461 -197: ok 462 -197: ok 463 -197: ok 464 -197: ok 465 -197: ok 466 -197: ok 467 -197: ok 468 -197: ok 469 -197: ok 470 -197: ok 471 -197: ok 472 -197: ok 473 -197: ok 474 -197: ok 475 -197: ok 476 -197: ok 477 -197: ok 478 -197: ok 479 -197: ok 480 -197: ok 481 -197: ok 482 -197: ok 483 -197: ok 484 -197: ok 485 -197: ok 486 -197: ok 487 -197: ok 488 -197: ok 489 -197: ok 490 -197: ok 491 -197: ok 492 -197: ok 493 -197: ok 494 -197: ok 495 -197: ok 496 -197: ok 497 -197: ok 498 -197: ok 499 -197: ok 500 -197: ok 501 -197: ok 502 -197: ok 503 -197: ok 504 -197: ok 505 -197: ok 506 -197: ok 507 -197: ok 508 -197: ok 509 -197: ok 510 -197: ok 511 -197: ok 512 -197: ok 513 -197: ok 514 -197: ok 515 -197: ok 516 -197: ok 517 -197: ok 518 -197: ok 519 -197: ok 520 -197: ok 521 -197: ok 522 -197: ok 523 -197: ok 524 -197: ok 525 -197: ok 526 -197: ok 527 -197: ok 528 -197: ok 529 -197: ok 530 -197: ok 531 -197: ok 532 -197: ok 533 -197: ok 534 -197: ok 535 -197: ok 536 -197: ok 537 -197: ok 538 -197: ok 539 -197: ok 540 -197: ok 541 -197: ok 542 -197: ok 543 -197: ok 544 -197: ok 545 -197: ok 546 -197: ok 547 -197: ok 548 -197: ok 549 -197: ok 550 -197: ok 551 -197: ok 552 -197: ok 553 -197: ok 554 -197: ok 555 -197: ok 556 -197: ok 557 -197: ok 558 -197: ok 559 -197: ok 560 -197: ok 561 -197: ok 562 -197: ok 563 -197: ok 564 -197: ok 565 -197: ok 566 -197: ok 567 -197: ok 568 -197: ok 569 -197: ok 570 -197: ok 571 -197: ok 572 -197: ok 573 -197: ok 574 -197: ok 575 -197: ok 576 -197: ok 577 -197: ok 578 -197: ok 579 -197: ok 580 -197: ok 581 -197: ok 582 -197: ok 583 -197: ok 584 -197: ok 585 -197: ok 586 -197: ok 587 -197: ok 588 -197: ok 589 -197: ok 590 -197: ok 591 -197: ok 592 -197: ok 593 -197: ok 594 -197: ok 595 -197: ok 596 -197: ok 597 -197: ok 598 -197: ok 599 -197: ok 600 -197: ok 601 -197: ok 602 -197: ok 603 -197: ok 604 -197: ok 605 -197: ok 606 -197: ok 607 -197: ok 608 -197: ok 609 -197: ok 610 -197: ok 611 -197: ok 612 -197: ok 613 -197: ok 614 -197: ok 615 -197: ok 616 -197: ok 617 -197: ok 618 -197: ok 619 -197: ok 620 -197: ok 621 -197: ok 622 -197: ok 623 -197: ok 624 -197: ok 625 -197: ok 626 -197: ok 627 -197: ok 628 -197: ok 629 -197: ok 630 -197: ok 631 -197: ok 632 -197: ok 633 -197: ok 634 -197: ok 635 -197: ok 636 -197: ok 637 -197: ok 638 -197: ok 639 -197: ok 640 -197: ok 641 -197: ok 642 -197: ok 643 -197: ok 644 -197: ok 645 -197: ok 646 -197: ok 647 -197: ok 648 -197: ok 649 -197: ok 650 -197: ok 651 -197: ok 652 -197: ok 653 -197: ok 654 -197: ok 655 -197: ok 656 -197: ok 657 -197: ok 658 -197: ok 659 -197: ok 660 -197: ok 661 -197: ok 662 -197: ok 663 -197: ok 664 -197: ok 665 -197: ok 666 -197: ok 667 -197: ok 668 -197: ok 669 -197: ok 670 -197: ok 671 -197: ok 672 -197: ok 673 -197: ok 674 -197: ok 675 -197: ok 676 -197: ok 677 -197: ok 678 -197: ok 679 -197: ok 680 -197: ok 681 -197: ok 682 -197: ok 683 -197: ok 684 -197: ok 685 -197: ok 686 -197: ok 687 -197: ok 688 -197: ok 689 -197: ok 690 -197: ok 691 -197: ok 692 -197: ok 693 -197: ok 694 -197: ok 695 -197: ok 696 -197: ok 697 -197: ok 698 -197: ok 699 -197: ok 700 -197: ok 701 -197: ok 702 -197: ok 703 -197: ok 704 -197: ok 705 -197: ok 706 -197: ok 707 -197: ok 708 -197: ok 709 -197: ok 710 -197: ok 711 -197: ok 712 -197: ok 713 -197: ok 714 -197: ok 715 -197: ok 716 -197: ok 717 -197: ok 718 -197: ok 719 -197: ok 720 -197: ok 721 -197: ok 722 -197: ok 723 -197: ok 724 -197: ok 725 -197: ok 726 -197: ok 727 -197: ok 728 -197: ok 729 -197: ok 730 -197: ok 731 -197: ok 732 -197: ok 733 -197: ok 734 -197: ok 735 -197: ok 736 -197: ok 737 -197: ok 738 -197: ok 739 -197: ok 740 -197: ok 741 -197: ok 742 -197: ok 743 -197: ok 744 -197: ok 745 -197: ok 746 -197: ok 747 -197: ok 748 -197: ok 749 -197: ok 750 -197: ok 751 -197: ok 752 -197: ok 753 -197: ok 754 -197: ok 755 -197: ok 756 -197: ok 757 -197: ok 758 -197: ok 759 -197: ok 760 -197: ok 761 -197: ok 762 -197: ok 763 -197: ok 764 -197: ok 765 -197: ok 766 -197: ok 767 -197: ok 768 -197: ok 769 -197: ok 770 -197: ok 771 -197: ok 772 -197: ok 773 -197: ok 774 -197: ok 775 -197: ok 776 -197: ok 777 -197: ok 778 -197: ok 779 -197: ok 780 -197: ok 781 -197: ok 782 -197: ok 783 -197: ok 784 -197: ok 785 -197: ok 786 -197: ok 787 -197: ok 788 -197: ok 789 -197: ok 790 -197: ok 791 -197: ok 792 -197: ok 793 -197: ok 794 -197: ok 795 -197: ok 796 -197: ok 797 -197: ok 798 -197: ok 799 -197: ok 800 -197: ok 801 -197: ok 802 -197: ok 803 -197: ok 804 -197: ok 805 -197: ok 806 -197: ok 807 -197: ok 808 -197: ok 809 -197: ok 810 -197: ok 811 -197: ok 812 -197: ok 813 -197: ok 814 -197: ok 815 -197: ok 816 -197: ok 817 -197: ok 818 -197: ok 819 -197: ok 820 -197: ok 821 -197: ok 822 -197: ok 823 -197: ok 824 -197: ok 825 -197: ok 826 -197: ok 827 -197: ok 828 -197: ok 829 -197: ok 830 -197: ok 831 -197: ok 832 -197: ok 833 -197: ok 834 -197: ok 835 -197: ok 836 -197: ok 837 -197: ok 838 -197: ok 839 -197: ok 840 -197: ok 841 -197: ok 842 -197: ok 843 -197: ok 844 -197: ok 845 -197: ok 846 -197: ok 847 -197: ok 848 -197: ok 849 -197: ok 850 -197: ok 851 -197: ok 852 -197: ok 853 -197: ok 854 -197: ok 855 -197: ok 856 -197: ok 857 -197: ok 858 -197: ok 859 -197: ok 860 -197: ok 861 -197: ok 862 -197: ok 863 -197: ok 864 -197: ok 865 -197: ok 866 -197: ok 867 -197: ok 868 -197: ok 869 -197: ok 870 -197: ok 871 -197: ok 872 -197: ok 873 -197: ok 874 -197: ok 875 -197: ok 876 -197: ok 877 -197: ok 878 -197: ok 879 -197: ok 880 -197: ok 881 -197: ok 882 -197: ok 883 -197: ok 884 -197: ok 885 -197: ok 886 -197: ok 887 -197: ok 888 -197: ok 889 -197: ok 890 -197: ok 891 -197: ok 892 -197: ok 893 -197: ok 894 -197: ok 895 -197: ok 896 -197: ok 897 -197: ok 898 -197: ok 899 -197: ok 900 -197: ok 901 -197: ok 902 -197: ok 903 -197: ok 904 -197: ok 905 -197: ok 906 -197: ok 907 -197: ok 908 -197: ok 909 -197: ok 910 -197: ok 911 -197: ok 912 -197: ok 913 -197: ok 914 -197: ok 915 -197: ok 916 -197: ok 917 -197: ok 918 -197: ok 919 -197: ok 920 -197: ok 921 -197: ok 922 -197: ok 923 -197: ok 924 -197: ok 925 -197: ok 926 -197: ok 927 -197: ok 928 -197: ok 929 -197: ok 930 -197: ok 931 -197: ok 932 -197: ok 933 -197: ok 934 -197: ok 935 -197: ok 936 -197: ok 937 -197: ok 938 -197: ok 939 -197: ok 940 -197: ok 941 -197: ok 942 -197: ok 943 -197: ok 944 -197: ok 945 -197: ok 946 -197: ok 947 -197: ok 948 -197: ok 949 -197: ok 950 -197: ok 951 -197: ok 952 -197: ok 953 -197: ok 954 -197: ok 955 -197: ok 956 -197: ok 957 -197: ok 958 -197: ok 959 -197: ok 960 -197: ok 961 -197: ok 962 -197: ok 963 -197: ok 964 -197: ok 965 -197: ok 966 -197: ok 967 -197: ok 968 -197: ok 969 -197: ok 970 -197: ok 971 -197: ok 972 -197: ok 973 -197: ok 974 -197: ok 975 -197: ok 976 -197: ok 977 -197: ok 978 -197: ok 979 -197: ok 980 -197: ok 981 -197: ok 982 -197: ok 983 -197: ok 984 -197: ok 985 -197: ok 986 -197: ok 987 -197: ok 988 -197: ok 989 -197: ok 990 -197: ok 991 -197: ok 992 -197: ok 993 -197: ok 994 -197: ok 995 -197: ok 996 -197: ok 997 -197: ok 998 -197: ok 999 -197: ok 1000 -197: ok 1001 -197: ok 1002 -197: ok 1003 -197: ok 1004 -197: ok 1005 -197: ok 1006 -197: ok 1007 -197: ok 1008 -197: ok 1009 -197: ok 1010 -197: ok 1011 -197: ok 1012 -197: ok 1013 -197: ok 1014 -197: ok 1015 -197: ok 1016 -197: ok 1017 -197: ok 1018 -197: ok 1019 -197: ok 1020 -197: ok 1021 -197: ok 1022 -197: ok 1023 -197: ok 1024 -197: ok 1025 -197: ok 1026 -197: ok 1027 -197: ok 1028 -197: ok 1029 -197: ok 1030 -197: ok 1031 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ok 1103 -197: ok 1104 -197: ok 1105 -197: ok 1106 -197: ok 1107 -197: ok 1108 -197: ok 1109 -197: ok 1110 -197: ok 1111 -197: ok 1112 -197: ok 1113 -197: ok 1114 -197: ok 1115 -197: ok 1116 -197: ok 1117 -197: ok 1118 -197: ok 1119 -197: ok 1120 -197: ok 1121 -197: ok 1122 -197: ok 1123 -197: ok 1124 -197: ok 1125 -197: ok 1126 -197: ok 1127 -197: ok 1128 -197: ok 1129 -197: ok 1130 -197: ok 1131 -197: ok 1132 -197: ok 1133 -197: ok 1134 -197: ok 1135 -197: ok 1136 -197: ok 1137 -197: ok 1138 -197: ok 1139 -197: ok 1140 -197: ok 1141 -197: ok 1142 -197: ok 1143 -197: ok 1144 -197: ok 1145 -197: ok 1146 -197: ok 1147 -197: ok 1148 -197: ok 1149 -197: ok 1150 -197: ok 1151 -197: ok 1152 -197: ok 1153 -197: ok 1154 -197: ok 1155 -197: ok 1156 -197: ok 1157 -197: ok 1158 -197: ok 1159 -197: ok 1160 -197: ok 1161 -197: ok 1162 -197: ok 1163 -197: ok 1164 -197: ok 1165 -197: ok 1166 -197: ok 1167 -197: ok 1168 -197: ok 1169 -197: ok 1170 -197: ok 1171 -197: ok 1172 -197: ok 1173 -197: ok 1174 -197: ok 1175 -197: ok 1176 -197: ok 1177 -197: ok 1178 -197: ok 1179 -197: ok 1180 -197: ok 1181 -197: ok 1182 -197: ok 1183 -197: ok 1184 -197: ok 1185 -197: ok 1186 -197: ok 1187 -197: ok 1188 -197: ok 1189 -197: ok 1190 -197: ok 1191 -197: ok 1192 -197: ok 1193 -197: ok 1194 -197: ok 1195 -197: ok 1196 -197: ok 1197 -197: ok 1198 -197: ok 1199 -197: ok 1200 -197: ok 1201 -197: ok 1202 -197: ok 1203 -197: ok 1204 -197: ok 1205 -197: ok 1206 -197: ok 1207 -197: ok 1208 -197: ok 1209 -197: ok 1210 -197: ok 1211 -197: ok 1212 -197: ok 1213 -197: ok 1214 -197: ok 1215 -197: ok 1216 -197: ok 1217 -197: ok 1218 -197: ok 1219 -197: ok 1220 -197: ok 1221 -197: ok 1222 -197: ok 1223 -197: ok 1224 -197: ok 1225 -197: ok 1226 -197: ok 1227 -197: ok 1228 -197: ok 1229 -197: ok 1230 -197: ok 1231 -197: ok 1232 -197: ok 1233 -197: ok 1234 -197: ok 1235 -197: ok 1236 -197: ok 1237 -197: ok 1238 -197: ok 1239 -197: ok 1240 -197: ok 1241 -197: ok 1242 -197: ok 1243 -197: ok 1244 -197: ok 1245 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ok 1317 -197: ok 1318 -197: ok 1319 -197: ok 1320 -197: ok 1321 -197: ok 1322 -197: ok 1323 -197: ok 1324 -197: ok 1325 -197: ok 1326 -197: ok 1327 -197: ok 1328 -197: ok 1329 -197: ok 1330 -197: ok 1331 -197: ok 1332 -197: ok 1333 -197: ok 1334 -197: ok 1335 -197: ok 1336 -197: ok 1337 -197: ok 1338 -197: ok 1339 -197: ok 1340 -197: ok 1341 -197: ok 1342 -197: ok 1343 -197: ok 1344 -197: ok 1345 -197: ok 1346 -197: ok 1347 -197: ok 1348 -197: ok 1349 -197: ok 1350 -197: ok 1351 -197: ok 1352 -197: ok 1353 -197: ok 1354 -197: ok 1355 -197: ok 1356 -197: ok 1357 -197: ok 1358 -197: ok 1359 -197: ok 1360 -197: ok 1361 -197: ok 1362 -197: ok 1363 -197: ok 1364 -197: ok 1365 -197: ok 1366 -197: ok 1367 -197: ok 1368 -197: ok 1369 -197: ok 1370 -197: ok 1371 -197: ok 1372 -197: ok 1373 -197: ok 1374 -197: ok 1375 -197: ok 1376 -197: ok 1377 -197: ok 1378 -197: ok 1379 -197: ok 1380 -197: ok 1381 -197: ok 1382 -197: ok 1383 -197: ok 1384 -197: ok 1385 -197: ok 1386 -197: ok 1387 -197: ok 1388 -197: ok 1389 -197: ok 1390 -197: ok 1391 -197: ok 1392 -197: ok 1393 -197: ok 1394 -197: ok 1395 -197: ok 1396 -197: ok 1397 -197: ok 1398 -197: ok 1399 -197: ok 1400 -197: ok 1401 -197: ok 1402 -197: ok 1403 -197: ok 1404 -197: ok 1405 -197: ok 1406 -197: ok 1407 -197: ok 1408 -197: ok 1409 -197: ok 1410 -197: ok 1411 -197: ok 1412 -197: ok 1413 -197: ok 1414 -197: ok 1415 -197: ok 1416 -197: ok 1417 -197: ok 1418 -197: ok 1419 -197: ok 1420 -197: ok 1421 -197: ok 1422 -197: ok 1423 -197: ok 1424 -197: ok 1425 -197: ok 1426 -197: ok 1427 -197: ok 1428 -197: ok 1429 -197: ok 1430 -197: ok 1431 -197: ok 1432 -197: ok 1433 -197: ok 1434 -197: ok 1435 -197: ok 1436 -197: ok 1437 -197: ok 1438 -197: ok 1439 -197: ok 1440 -197: ok 1441 -197: ok 1442 -197: ok 1443 -197: ok 1444 -197: ok 1445 -197: ok 1446 -197: ok 1447 -197: ok 1448 -197: ok 1449 -197: ok 1450 -197: ok 1451 -197: ok 1452 -197: ok 1453 -197: ok 1454 -197: ok 1455 -197: ok 1456 -197: ok 1457 -197: ok 1458 -197: ok 1459 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ok 1531 -197: ok 1532 -197: ok 1533 -197: ok 1534 -197: ok 1535 -197: ok 1536 -197: ok 1537 -197: ok 1538 -197: ok 1539 -197: ok 1540 -197: ok 1541 -197: ok 1542 -197: ok 1543 -197: ok 1544 -197: ok 1545 -197: ok 1546 -197: ok 1547 -197: ok 1548 -197: ok 1549 -197: ok 1550 -197: ok 1551 -197: ok 1552 -197: ok 1553 -197: ok 1554 -197: ok 1555 -197: ok 1556 -197: ok 1557 -197: ok 1558 -197: ok 1559 -197: ok 1560 -197: ok 1561 -197: ok 1562 -197: ok 1563 -197: ok 1564 -197: ok 1565 -197: ok 1566 -197: ok 1567 -197: ok 1568 -197: ok 1569 -197: ok 1570 -197: ok 1571 -197: ok 1572 -197: ok 1573 -197: ok 1574 -197: ok 1575 -197: ok 1576 -197: ok 1577 -197: ok 1578 -197: ok 1579 -197: ok 1580 -197: ok 1581 -197: ok 1582 -197: ok 1583 -197: ok 1584 -197: ok 1585 -197: ok 1586 -197: ok 1587 -197: ok 1588 -197: ok 1589 -197: ok 1590 -197: ok 1591 -197: ok 1592 -197: ok 1593 -197: ok 1594 -197: ok 1595 -197: ok 1596 -197: ok 1597 -197: ok 1598 -197: ok 1599 -197: ok 1600 -197: ok 1601 -197: ok 1602 -197: ok 1603 -197: ok 1604 -197: ok 1605 -197: ok 1606 -197: ok 1607 -197: ok 1608 -197: ok 1609 -197: ok 1610 -197: ok 1611 -197: ok 1612 -197: ok 1613 -197: ok 1614 -197: ok 1615 -197: ok 1616 -197: ok 1617 -197: ok 1618 -197: ok 1619 -197: ok 1620 -197: ok 1621 -197: ok 1622 -197: ok 1623 -197: ok 1624 -197: ok 1625 -197: ok 1626 -197: ok 1627 -197: ok 1628 -197: ok 1629 -197: ok 1630 -197: ok 1631 -197: ok 1632 -197: ok 1633 -197: ok 1634 -197: ok 1635 -197: ok 1636 -197: ok 1637 -197: ok 1638 -197: ok 1639 -197: ok 1640 -197: ok 1641 -197: ok 1642 -197: ok 1643 -197: ok 1644 -197: ok 1645 -197: ok 1646 -197: ok 1647 -197: ok 1648 -197: ok 1649 -197: ok 1650 -197: ok 1651 -197: ok 1652 -197: ok 1653 -197: ok 1654 -197: ok 1655 -197: ok 1656 -197: ok 1657 -197: ok 1658 -197: ok 1659 -197: ok 1660 -197: ok 1661 -197: ok 1662 -197: ok 1663 -197: ok 1664 -197: ok 1665 -197: ok 1666 -197: ok 1667 -197: ok 1668 -197: ok 1669 -197: ok 1670 -197: ok 1671 -197: ok 1672 -197: ok 1673 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ok 1745 -197: ok 1746 -197: ok 1747 -197: ok 1748 -197: ok 1749 -197: ok 1750 -197: ok 1751 -197: ok 1752 -197: ok 1753 -197: ok 1754 -197: ok 1755 -197: ok 1756 -197: ok 1757 -197: ok 1758 -197: ok 1759 -197: ok 1760 -197: ok 1761 -197: ok 1762 -197: ok 1763 -197: ok 1764 -197: ok 1765 -197: ok 1766 -197: ok 1767 -197: ok 1768 -197: ok 1769 -197: ok 1770 -197: ok 1771 -197: ok 1772 -197: ok 1773 -197: ok 1774 -197: ok 1775 -197: ok 1776 -197: ok 1777 -197: ok 1778 -197: ok 1779 -197: ok 1780 -197: ok 1781 -197: ok 1782 -197: ok 1783 -197: ok 1784 -197: ok 1785 -197: ok 1786 -197: ok 1787 -197: ok 1788 -197: ok 1789 -197: ok 1790 -197: ok 1791 -197: ok 1792 -197: ok 1793 -197: ok 1794 -197: ok 1795 -197: ok 1796 -197: ok 1797 -197: ok 1798 -197: ok 1799 -197: ok 1800 -197: ok 1801 -197: ok 1802 -197: ok 1803 -197: ok 1804 -197: ok 1805 -197: ok 1806 -197: ok 1807 -197: ok 1808 -197: ok 1809 -197: ok 1810 -197: ok 1811 -197: ok 1812 -197: ok 1813 -197: ok 1814 -197: ok 1815 -197: ok 1816 -197: ok 1817 -197: ok 1818 -197: ok 1819 -197: ok 1820 -197: ok 1821 -197: ok 1822 -197: ok 1823 -197: ok 1824 -197: ok 1825 -197: ok 1826 -197: ok 1827 -197: ok 1828 -197: ok 1829 -197: ok 1830 -197: ok 1831 -197: ok 1832 -197: ok 1833 -197: ok 1834 -197: ok 1835 -197: ok 1836 -197: ok 1837 -197: ok 1838 -197: ok 1839 -197: ok 1840 -197: ok 1841 -197: ok 1842 -197: ok 1843 -197: ok 1844 -197: ok 1845 -197: ok 1846 -197: ok 1847 -197: ok 1848 -197: ok 1849 -197: ok 1850 -197: ok 1851 -197: ok 1852 -197: ok 1853 -197: ok 1854 -197: ok 1855 -197: ok 1856 -197: ok 1857 -197: ok 1858 -197: ok 1859 -197: ok 1860 -197: ok 1861 -197: ok 1862 -197: ok 1863 -197: ok 1864 -197: ok 1865 -197: ok 1866 -197: ok 1867 -197: ok 1868 -197: ok 1869 -197: ok 1870 -197: ok 1871 -197: ok 1872 -197: ok 1873 -197: ok 1874 -197: ok 1875 -197: ok 1876 -197: ok 1877 -197: ok 1878 -197: ok 1879 -197: ok 1880 -197: ok 1881 -197: ok 1882 -197: ok 1883 -197: ok 1884 -197: ok 1885 -197: ok 1886 -197: ok 1887 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ok 1959 -197: ok 1960 -197: ok 1961 -197: ok 1962 -197: ok 1963 -197: ok 1964 -197: ok 1965 -197: ok 1966 -197: ok 1967 -197: ok 1968 -197: ok 1969 -197: ok 1970 -197: ok 1971 -197: ok 1972 -197: ok 1973 -197: ok 1974 -197: ok 1975 -197: ok 1976 -197: ok 1977 -197: ok 1978 -197: ok 1979 -197: ok 1980 -197: ok 1981 -197: ok 1982 -197: ok 1983 -197: ok 1984 -197: ok 1985 -197: ok 1986 -197: ok 1987 -197: ok 1988 -197: ok 1989 -197: ok 1990 -197: ok 1991 -197: ok 1992 -197: ok 1993 -197: ok 1994 -197: ok 1995 -197: ok 1996 -197: ok 1997 -197: ok 1998 -197: ok 1999 -197: ok 2000 -197: ok 2001 -197: ok 2002 -197: ok 2003 -197: ok 2004 -197: ok 2005 -197: ok 2006 -197: ok 2007 -197: ok 2008 -197: ok 2009 -197: ok 2010 -197: ok 2011 -197: ok 2012 -197: ok 2013 -197: ok 2014 -197: ok 2015 -197: ok 2016 -197: ok 2017 -197: ok 2018 -197: ok 2019 -197: ok 2020 -197: ok 2021 -197: ok 2022 -197: ok 2023 -197: ok 2024 -197: ok 2025 -197: ok 2026 -197: ok 2027 -197: ok 2028 -197: ok 2029 -197: ok 2030 -197: ok 2031 -197: ok 2032 -197: ok 2033 -197: ok 2034 -197: ok 2035 -197: ok 2036 -197: ok 2037 -197: ok 2038 -197: ok 2039 -197: ok 2040 -197: ok 2041 -197: ok 2042 -197: ok 2043 -197: ok 2044 -197: ok 2045 -197: ok 2046 -197: ok 2047 -197: ok 2048 -197: ok 2049 -197: ok 2050 -197: ok 2051 -197: ok 2052 -197: ok 2053 -197: ok 2054 -197: ok 2055 -197: ok 2056 -197: ok 2057 -197: ok 2058 -197: ok 2059 -197: ok 2060 -197: ok 2061 -197: ok 2062 -197: ok 2063 -197: ok 2064 -197: ok 2065 -197: ok 2066 -197: ok 2067 -197: ok 2068 -197: ok 2069 -197: ok 2070 -197: ok 2071 -197: ok 2072 -197: ok 2073 -197: ok 2074 -197: ok 2075 -197: ok 2076 -197: ok 2077 -197: ok 2078 -197: ok 2079 -197: ok 2080 -197: ok 2081 -197: ok 2082 -197: ok 2083 -197: ok 2084 -197: ok 2085 -197: ok 2086 -197: ok 2087 -197: ok 2088 -197: ok 2089 -197: ok 2090 -197: ok 2091 -197: ok 2092 -197: ok 2093 -197: ok 2094 -197: ok 2095 -197: ok 2096 -197: ok 2097 -197: ok 2098 -197: ok 2099 -197: ok 2100 -197: ok 2101 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ok 2173 -197: ok 2174 -197: ok 2175 -197: ok 2176 -197: ok 2177 -197: ok 2178 -197: ok 2179 -197: ok 2180 -197: ok 2181 -197: ok 2182 -197: ok 2183 -197: ok 2184 -197: ok 2185 -197: ok 2186 -197: ok 2187 -197: ok 2188 -197: ok 2189 -197: ok 2190 -197: ok 2191 -197: ok 2192 -197: ok 2193 -197: ok 2194 -197: ok 2195 -197: ok 2196 -197: ok 2197 -197: ok 2198 -197: ok 2199 -197: ok 2200 -197: ok 2201 -197: ok 2202 -197: ok 2203 -197: ok 2204 -197: ok 2205 -197: ok 2206 -197: ok 2207 -197: ok 2208 -197: ok 2209 -197: ok 2210 -197: ok 2211 -197: ok 2212 -197: ok 2213 -197: ok 2214 -197: ok 2215 -197: ok 2216 -197: ok 2217 -197: ok 2218 -197: ok 2219 -197: ok 2220 -197: ok 2221 -197: ok 2222 -197: ok 2223 -197: ok 2224 -197: ok 2225 -197: ok 2226 -197: ok 2227 -197: ok 2228 -197: ok 2229 -197: ok 2230 -197: ok 2231 -197: ok 2232 -197: ok 2233 -197: ok 2234 -197: ok 2235 -197: ok 2236 -197: ok 2237 -197: ok 2238 -197: ok 2239 -197: ok 2240 -197: ok 2241 -197: ok 2242 -197: ok 2243 -197: ok 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3100 -197: ok 3101 -197: ok 3102 -197: ok 3103 -197: ok 3104 -197: ok 3105 -197: ok 3106 -197: ok 3107 -197: ok 3108 -197: ok 3109 -197: ok 3110 -197: ok 3111 -197: ok 3112 -197: ok 3113 -197: ok 3114 -197: ok 3115 -197: ok 3116 -197: ok 3117 -197: ok 3118 -197: ok 3119 -197: ok 3120 -197: ok 3121 -197: ok 3122 -197: ok 3123 -197: ok 3124 -197: ok 3125 -197: ok 3126 -197: ok 3127 -197: ok 3128 -197: ok 3129 -197: ok 3130 -197: ok 3131 -197: ok 3132 -197: ok 3133 -197: ok 3134 -197: ok 3135 -197: ok 3136 -197: ok 3137 -197: ok 3138 -197: ok 3139 -197: ok 3140 -197: ok 3141 -197: ok 3142 -197: ok 3143 -197: ok 3144 -197: ok 3145 -197: ok 3146 -197: ok 3147 -197: ok 3148 -197: ok 3149 -197: ok 3150 -197: ok 3151 -197: ok 3152 -197: ok 3153 -197: ok 3154 -197: ok 3155 -197: ok 3156 -197: ok 3157 -197: ok 3158 -197: ok 3159 -197: ok 3160 -197: ok 3161 -197: ok 3162 -197: ok 3163 -197: ok 3164 -197: ok 3165 -197: ok 3166 -197: ok 3167 -197: ok 3168 -197: ok 3169 -197: ok 3170 -197: ok 3171 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3314 -197: ok 3315 -197: ok 3316 -197: ok 3317 -197: ok 3318 -197: ok 3319 -197: ok 3320 -197: ok 3321 -197: ok 3322 -197: ok 3323 -197: ok 3324 -197: ok 3325 -197: ok 3326 -197: ok 3327 -197: ok 3328 -197: ok 3329 -197: ok 3330 -197: ok 3331 -197: ok 3332 -197: ok 3333 -197: ok 3334 -197: ok 3335 -197: ok 3336 -197: ok 3337 -197: ok 3338 -197: ok 3339 -197: ok 3340 -197: ok 3341 -197: ok 3342 -197: ok 3343 -197: ok 3344 -197: ok 3345 -197: ok 3346 -197: ok 3347 -197: ok 3348 -197: ok 3349 -197: ok 3350 -197: ok 3351 -197: ok 3352 -197: ok 3353 -197: ok 3354 -197: ok 3355 -197: ok 3356 -197: ok 3357 -197: ok 3358 -197: ok 3359 -197: ok 3360 -197: ok 3361 -197: ok 3362 -197: ok 3363 -197: ok 3364 -197: ok 3365 -197: ok 3366 -197: ok 3367 -197: ok 3368 -197: ok 3369 -197: ok 3370 -197: ok 3371 -197: ok 3372 -197: ok 3373 -197: ok 3374 -197: ok 3375 -197: ok 3376 -197: ok 3377 -197: ok 3378 -197: ok 3379 -197: ok 3380 -197: ok 3381 -197: ok 3382 -197: ok 3383 -197: ok 3384 -197: ok 3385 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ok 3457 -197: ok 3458 -197: ok 3459 -197: ok 3460 -197: ok 3461 -197: ok 3462 -197: ok 3463 -197: ok 3464 -197: ok 3465 -197: ok 3466 -197: ok 3467 -197: ok 3468 -197: ok 3469 -197: ok 3470 -197: ok 3471 -197: ok 3472 -197: ok 3473 -197: ok 3474 -197: ok 3475 -197: ok 3476 -197: ok 3477 -197: ok 3478 -197: ok 3479 -197: ok 3480 -197: ok 3481 -197: ok 3482 -197: ok 3483 -197: ok 3484 -197: ok 3485 -197: ok 3486 -197: ok 3487 -197: ok 3488 -197: ok 3489 -197: ok 3490 -197: ok 3491 -197: ok 3492 -197: ok 3493 -197: ok 3494 -197: ok 3495 -197: ok 3496 -197: ok 3497 -197: ok 3498 -197: ok 3499 -197: ok 3500 -197: ok 3501 -197: ok 3502 -197: ok 3503 -197: ok 3504 -197: ok 3505 -197: ok 3506 -197: ok 3507 -197: ok 3508 -197: ok 3509 -197: ok 3510 -197: ok 3511 -197: ok 3512 -197: ok 3513 -197: ok 3514 -197: ok 3515 -197: ok 3516 -197: ok 3517 -197: ok 3518 -197: ok 3519 -197: ok 3520 -197: ok 3521 -197: ok 3522 -197: ok 3523 -197: ok 3524 -197: ok 3525 -197: ok 3526 -197: ok 3527 -197: ok 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ok 3671 -197: ok 3672 -197: ok 3673 -197: ok 3674 -197: ok 3675 -197: ok 3676 -197: ok 3677 -197: ok 3678 -197: ok 3679 -197: ok 3680 -197: ok 3681 -197: ok 3682 -197: ok 3683 -197: ok 3684 -197: ok 3685 -197: ok 3686 -197: ok 3687 -197: ok 3688 -197: ok 3689 -197: ok 3690 -197: ok 3691 -197: ok 3692 -197: ok 3693 -197: ok 3694 -197: ok 3695 -197: ok 3696 -197: ok 3697 -197: ok 3698 -197: ok 3699 -197: ok 3700 -197: ok 3701 -197: ok 3702 -197: ok 3703 -197: ok 3704 -197: ok 3705 -197: ok 3706 -197: ok 3707 -197: ok 3708 -197: ok 3709 -197: ok 3710 -197: ok 3711 -197: ok 3712 -197: ok 3713 -197: ok 3714 -197: ok 3715 -197: ok 3716 -197: ok 3717 -197: ok 3718 -197: ok 3719 -197: ok 3720 -197: ok 3721 -197: ok 3722 -197: ok 3723 -197: ok 3724 -197: ok 3725 -197: ok 3726 -197: ok 3727 -197: ok 3728 -197: ok 3729 -197: ok 3730 -197: ok 3731 -197: ok 3732 -197: ok 3733 -197: ok 3734 -197: ok 3735 -197: ok 3736 -197: ok 3737 -197: ok 3738 -197: ok 3739 -197: ok 3740 -197: ok 3741 -197: ok 3742 -197: ok 3743 -197: ok 3744 -197: ok 3745 -197: ok 3746 -197: ok 3747 -197: ok 3748 -197: ok 3749 -197: ok 3750 -197: ok 3751 -197: ok 3752 -197: ok 3753 -197: ok 3754 -197: ok 3755 -197: ok 3756 -197: ok 3757 -197: ok 3758 -197: ok 3759 -197: ok 3760 -197: ok 3761 -197: ok 3762 -197: ok 3763 -197: ok 3764 -197: ok 3765 -197: ok 3766 -197: ok 3767 -197: ok 3768 -197: ok 3769 -197: ok 3770 -197: ok 3771 -197: ok 3772 -197: ok 3773 -197: ok 3774 -197: ok 3775 -197: ok 3776 -197: ok 3777 -197: ok 3778 -197: ok 3779 -197: ok 3780 -197: ok 3781 -197: ok 3782 -197: ok 3783 -197: ok 3784 -197: ok 3785 -197: ok 3786 -197: ok 3787 -197: ok 3788 -197: ok 3789 -197: ok 3790 -197: ok 3791 -197: ok 3792 -197: ok 3793 -197: ok 3794 -197: ok 3795 -197: ok 3796 -197: ok 3797 -197: ok 3798 -197: ok 3799 -197: ok 3800 -197: ok 3801 -197: ok 3802 -197: ok 3803 -197: ok 3804 -197: ok 3805 -197: ok 3806 -197: ok 3807 -197: ok 3808 -197: ok 3809 -197: ok 3810 -197: ok 3811 -197: ok 3812 -197: ok 3813 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ok 3885 -197: ok 3886 -197: ok 3887 -197: ok 3888 -197: ok 3889 -197: ok 3890 -197: ok 3891 -197: ok 3892 -197: ok 3893 -197: ok 3894 -197: ok 3895 -197: ok 3896 -197: ok 3897 -197: ok 3898 -197: ok 3899 -197: ok 3900 -197: ok 3901 -197: ok 3902 -197: ok 3903 -197: ok 3904 -197: ok 3905 -197: ok 3906 -197: ok 3907 -197: ok 3908 -197: ok 3909 -197: ok 3910 -197: ok 3911 -197: ok 3912 -197: ok 3913 -197: ok 3914 -197: ok 3915 -197: ok 3916 -197: ok 3917 -197: ok 3918 -197: ok 3919 -197: ok 3920 -197: ok 3921 -197: ok 3922 -197: ok 3923 -197: ok 3924 -197: ok 3925 -197: ok 3926 -197: ok 3927 -197: ok 3928 -197: ok 3929 -197: ok 3930 -197: ok 3931 -197: ok 3932 -197: ok 3933 -197: ok 3934 -197: ok 3935 -197: ok 3936 -197: ok 3937 -197: ok 3938 -197: ok 3939 -197: ok 3940 -197: ok 3941 -197: ok 3942 -197: ok 3943 -197: ok 3944 -197: ok 3945 -197: ok 3946 -197: ok 3947 -197: ok 3948 -197: ok 3949 -197: ok 3950 -197: ok 3951 -197: ok 3952 -197: ok 3953 -197: ok 3954 -197: ok 3955 -197: ok 3956 -197: ok 3957 -197: ok 3958 -197: ok 3959 -197: ok 3960 -197: ok 3961 -197: ok 3962 -197: ok 3963 -197: ok 3964 -197: ok 3965 -197: ok 3966 -197: ok 3967 -197: ok 3968 -197: ok 3969 -197: ok 3970 -197: ok 3971 -197: ok 3972 -197: ok 3973 -197: ok 3974 -197: ok 3975 -197: ok 3976 -197: ok 3977 -197: ok 3978 -197: ok 3979 -197: ok 3980 -197: ok 3981 -197: ok 3982 -197: ok 3983 -197: ok 3984 -197: ok 3985 -197: ok 3986 -197: ok 3987 -197: ok 3988 -197: ok 3989 -197: ok 3990 -197: ok 3991 -197: ok 3992 -197: ok 3993 -197: ok 3994 -197: ok 3995 -197: ok 3996 -197: ok 3997 -197: ok 3998 -197: ok 3999 -197: ok 4000 -197: ok 4001 -197: ok 4002 -197: ok 4003 -197: ok 4004 -197: ok 4005 -197: ok 4006 -197: ok 4007 -197: ok 4008 -197: ok 4009 -197: ok 4010 -197: ok 4011 -197: ok 4012 -197: ok 4013 -197: ok 4014 -197: ok 4015 -197: ok 4016 -197: ok 4017 -197: ok 4018 -197: ok 4019 -197: ok 4020 -197: ok 4021 -197: ok 4022 -197: ok 4023 -197: ok 4024 -197: ok 4025 -197: ok 4026 -197: ok 4027 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ok 4099 -197: ok 4100 -197: ok 4101 -197: ok 4102 -197: ok 4103 -197: ok 4104 -197: ok 4105 -197: ok 4106 -197: ok 4107 -197: ok 4108 -197: ok 4109 -197: ok 4110 -197: ok 4111 -197: ok 4112 -197: ok 4113 -197: ok 4114 -197: ok 4115 -197: ok 4116 -197: ok 4117 -197: ok 4118 -197: ok 4119 -197: ok 4120 -197: ok 4121 -197: ok 4122 -197: ok 4123 -197: ok 4124 -197: ok 4125 -197: ok 4126 -197: ok 4127 -197: ok 4128 -197: ok 4129 -197: ok 4130 -197: ok 4131 -197: ok 4132 -197: ok 4133 -197: ok 4134 -197: ok 4135 -197: ok 4136 -197: ok 4137 -197: ok 4138 -197: ok 4139 -197: ok 4140 -197: ok 4141 -197: ok 4142 -197: ok 4143 -197: ok 4144 -197: ok 4145 -197: ok 4146 -197: ok 4147 -197: ok 4148 -197: ok 4149 -197: ok 4150 -197: ok 4151 -197: ok 4152 -197: ok 4153 -197: ok 4154 -197: ok 4155 -197: ok 4156 -197: ok 4157 -197: ok 4158 -197: ok 4159 -197: ok 4160 -197: ok 4161 -197: ok 4162 -197: ok 4163 -197: ok 4164 -197: ok 4165 -197: ok 4166 -197: ok 4167 -197: ok 4168 -197: ok 4169 -197: ok 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ok 4313 -197: ok 4314 -197: ok 4315 -197: ok 4316 -197: ok 4317 -197: ok 4318 -197: ok 4319 -197: ok 4320 -197: ok 4321 -197: ok 4322 -197: ok 4323 -197: ok 4324 -197: ok 4325 -197: ok 4326 -197: ok 4327 -197: ok 4328 -197: ok 4329 -197: ok 4330 -197: ok 4331 -197: ok 4332 -197: ok 4333 -197: ok 4334 -197: ok 4335 -197: ok 4336 -197: ok 4337 -197: ok 4338 -197: ok 4339 -197: ok 4340 -197: ok 4341 -197: ok 4342 -197: ok 4343 -197: ok 4344 -197: ok 4345 -197: ok 4346 -197: ok 4347 -197: ok 4348 -197: ok 4349 -197: ok 4350 -197: ok 4351 -197: ok 4352 -197: ok 4353 -197: ok 4354 -197: ok 4355 -197: ok 4356 -197: ok 4357 -197: ok 4358 -197: ok 4359 -197: ok 4360 -197: ok 4361 -197: ok 4362 -197: ok 4363 -197: ok 4364 -197: ok 4365 -197: ok 4366 -197: ok 4367 -197: ok 4368 -197: ok 4369 -197: ok 4370 -197: ok 4371 -197: ok 4372 -197: ok 4373 -197: ok 4374 -197: ok 4375 -197: ok 4376 -197: ok 4377 -197: ok 4378 -197: ok 4379 -197: ok 4380 -197: ok 4381 -197: ok 4382 -197: ok 4383 -197: ok 4384 -197: ok 4385 -197: ok 4386 -197: ok 4387 -197: ok 4388 -197: ok 4389 -197: ok 4390 -197: ok 4391 -197: ok 4392 -197: ok 4393 -197: ok 4394 -197: ok 4395 -197: ok 4396 -197: ok 4397 -197: ok 4398 -197: ok 4399 -197: ok 4400 -197: ok 4401 -197: ok 4402 -197: ok 4403 -197: ok 4404 -197: ok 4405 -197: ok 4406 -197: ok 4407 -197: ok 4408 -197: ok 4409 -197: ok 4410 -197: ok 4411 -197: ok 4412 -197: ok 4413 -197: ok 4414 -197: ok 4415 -197: ok 4416 -197: ok 4417 -197: ok 4418 -197: ok 4419 -197: ok 4420 -197: ok 4421 -197: ok 4422 -197: ok 4423 -197: ok 4424 -197: ok 4425 -197: ok 4426 -197: ok 4427 -197: ok 4428 -197: ok 4429 -197: ok 4430 -197: ok 4431 -197: ok 4432 -197: ok 4433 -197: ok 4434 -197: ok 4435 -197: ok 4436 -197: ok 4437 -197: ok 4438 -197: ok 4439 -197: ok 4440 -197: ok 4441 -197: ok 4442 -197: ok 4443 -197: ok 4444 -197: ok 4445 -197: ok 4446 -197: ok 4447 -197: ok 4448 -197: ok 4449 -197: ok 4450 -197: ok 4451 -197: ok 4452 -197: ok 4453 -197: ok 4454 -197: ok 4455 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4598 -197: ok 4599 -197: ok 4600 -197: ok 4601 -197: ok 4602 -197: ok 4603 -197: ok 4604 -197: ok 4605 -197: ok 4606 -197: ok 4607 -197: ok 4608 -197: ok 4609 -197: ok 4610 -197: ok 4611 -197: ok 4612 -197: ok 4613 -197: ok 4614 -197: ok 4615 -197: ok 4616 -197: ok 4617 -197: ok 4618 -197: ok 4619 -197: ok 4620 -197: ok 4621 -197: ok 4622 -197: ok 4623 -197: ok 4624 -197: ok 4625 -197: ok 4626 -197: ok 4627 -197: ok 4628 -197: ok 4629 -197: ok 4630 -197: ok 4631 -197: ok 4632 -197: ok 4633 -197: ok 4634 -197: ok 4635 -197: ok 4636 -197: ok 4637 -197: ok 4638 -197: ok 4639 -197: ok 4640 -197: ok 4641 -197: ok 4642 -197: ok 4643 -197: ok 4644 -197: ok 4645 -197: ok 4646 -197: ok 4647 -197: ok 4648 -197: ok 4649 -197: ok 4650 -197: ok 4651 -197: ok 4652 -197: ok 4653 -197: ok 4654 -197: ok 4655 -197: ok 4656 -197: ok 4657 -197: ok 4658 -197: ok 4659 -197: ok 4660 -197: ok 4661 -197: ok 4662 -197: ok 4663 -197: ok 4664 -197: ok 4665 -197: ok 4666 -197: ok 4667 -197: ok 4668 -197: ok 4669 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8302 -197: ok 8303 -197: ok 8304 -197: ok 8305 -197: ok 8306 -197: ok 8307 -197: ok 8308 -197: ok 8309 -197: ok 8310 -197: ok 8311 -197: ok 8312 -197: ok 8313 -197: ok 8314 -197: ok 8315 -197: ok 8316 -197: ok 8317 -197: ok 8318 -197: ok 8319 -197: ok 8320 -197: ok 8321 -197: ok 8322 -197: ok 8323 -197: ok 8324 -197: ok 8325 -197: ok 8326 -197: ok 8327 -197: ok 8328 -197: ok 8329 -197: ok 8330 -197: ok 8331 -197: ok 8332 -197: ok 8333 -197: ok 8334 -197: ok 8335 -197: ok 8336 -197: ok 8337 -197: ok 8338 -197: ok 8339 -197: ok 8340 -197: ok 8341 -197: ok 8342 -197: ok 8343 -197: ok 8344 -197: ok 8345 -197: ok 8346 -197: ok 8347 -197: ok 8348 -197: ok 8349 -197: ok 8350 -197: ok 8351 -197: ok 8352 -197: ok 8353 -197: ok 8354 -197: ok 8355 -197: ok 8356 -197: ok 8357 -197: ok 8358 -197: ok 8359 -197: ok 8360 -197: ok 8361 -197: ok 8362 -197: ok 8363 -197: ok 8364 -197: ok 8365 -197: ok 8366 -197: ok 8367 -197: ok 8368 -197: ok 8369 -197: ok 8370 -197: ok 8371 -197: ok 8372 -197: ok 8373 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ok 8445 -197: ok 8446 -197: ok 8447 -197: ok 8448 -197: ok 8449 -197: ok 8450 -197: ok 8451 -197: ok 8452 -197: ok 8453 -197: ok 8454 -197: ok 8455 -197: ok 8456 -197: ok 8457 -197: ok 8458 -197: ok 8459 -197: ok 8460 -197: ok 8461 -197: ok 8462 -197: ok 8463 -197: ok 8464 -197: ok 8465 -197: ok 8466 -197: ok 8467 -197: ok 8468 -197: ok 8469 -197: ok 8470 -197: ok 8471 -197: ok 8472 -197: ok 8473 -197: ok 8474 -197: ok 8475 -197: ok 8476 -197: ok 8477 -197: ok 8478 -197: ok 8479 -197: ok 8480 -197: ok 8481 -197: ok 8482 -197: ok 8483 -197: ok 8484 -197: ok 8485 -197: ok 8486 -197: ok 8487 -197: ok 8488 -197: ok 8489 -197: ok 8490 -197: ok 8491 -197: ok 8492 -197: ok 8493 -197: ok 8494 -197: ok 8495 -197: ok 8496 -197: ok 8497 -197: ok 8498 -197: ok 8499 -197: ok 8500 -197: ok 8501 -197: ok 8502 -197: ok 8503 -197: ok 8504 -197: ok 8505 -197: ok 8506 -197: ok 8507 -197: ok 8508 -197: ok 8509 -197: ok 8510 -197: ok 8511 -197: ok 8512 -197: ok 8513 -197: ok 8514 -197: ok 8515 -197: ok 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ok 8659 -197: ok 8660 -197: ok 8661 -197: ok 8662 -197: ok 8663 -197: ok 8664 -197: ok 8665 -197: ok 8666 -197: ok 8667 -197: ok 8668 -197: ok 8669 -197: ok 8670 -197: ok 8671 -197: ok 8672 -197: ok 8673 -197: ok 8674 -197: ok 8675 -197: ok 8676 -197: ok 8677 -197: ok 8678 -197: ok 8679 -197: ok 8680 -197: ok 8681 -197: ok 8682 -197: ok 8683 -197: ok 8684 -197: ok 8685 -197: ok 8686 -197: ok 8687 -197: ok 8688 -197: ok 8689 -197: ok 8690 -197: ok 8691 -197: ok 8692 -197: ok 8693 -197: ok 8694 -197: ok 8695 -197: ok 8696 -197: ok 8697 -197: ok 8698 -197: ok 8699 -197: ok 8700 -197: ok 8701 -197: ok 8702 -197: ok 8703 -197: ok 8704 -197: ok 8705 -197: ok 8706 -197: ok 8707 -197: ok 8708 -197: ok 8709 -197: ok 8710 -197: ok 8711 -197: ok 8712 -197: ok 8713 -197: ok 8714 -197: ok 8715 -197: ok 8716 -197: ok 8717 -197: ok 8718 -197: ok 8719 -197: ok 8720 -197: ok 8721 -197: ok 8722 -197: ok 8723 -197: ok 8724 -197: ok 8725 -197: ok 8726 -197: ok 8727 -197: ok 8728 -197: ok 8729 -197: ok 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ok 9087 -197: ok 9088 -197: ok 9089 -197: ok 9090 -197: ok 9091 -197: ok 9092 -197: ok 9093 -197: ok 9094 -197: ok 9095 -197: ok 9096 -197: ok 9097 -197: ok 9098 -197: ok 9099 -197: ok 9100 -197: ok 9101 -197: ok 9102 -197: ok 9103 -197: ok 9104 -197: ok 9105 -197: ok 9106 -197: ok 9107 -197: ok 9108 -197: ok 9109 -197: ok 9110 -197: ok 9111 -197: ok 9112 -197: ok 9113 -197: ok 9114 -197: ok 9115 -197: ok 9116 -197: ok 9117 -197: ok 9118 -197: ok 9119 -197: ok 9120 -197: ok 9121 -197: ok 9122 -197: ok 9123 -197: ok 9124 -197: ok 9125 -197: ok 9126 -197: ok 9127 -197: ok 9128 -197: ok 9129 -197: ok 9130 -197: ok 9131 -197: ok 9132 -197: ok 9133 -197: ok 9134 -197: ok 9135 -197: ok 9136 -197: ok 9137 -197: ok 9138 -197: ok 9139 -197: ok 9140 -197: ok 9141 -197: ok 9142 -197: ok 9143 -197: ok 9144 -197: ok 9145 -197: ok 9146 -197: ok 9147 -197: ok 9148 -197: ok 9149 -197: ok 9150 -197: ok 9151 -197: ok 9152 -197: ok 9153 -197: ok 9154 -197: ok 9155 -197: ok 9156 -197: ok 9157 -197: ok 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ok 9301 -197: ok 9302 -197: ok 9303 -197: ok 9304 -197: ok 9305 -197: ok 9306 -197: ok 9307 -197: ok 9308 -197: ok 9309 -197: ok 9310 -197: ok 9311 -197: ok 9312 -197: ok 9313 -197: ok 9314 -197: ok 9315 -197: ok 9316 -197: ok 9317 -197: ok 9318 -197: ok 9319 -197: ok 9320 -197: ok 9321 -197: ok 9322 -197: ok 9323 -197: ok 9324 -197: ok 9325 -197: ok 9326 -197: ok 9327 -197: ok 9328 -197: ok 9329 -197: ok 9330 -197: ok 9331 -197: ok 9332 -197: ok 9333 -197: ok 9334 -197: ok 9335 -197: ok 9336 -197: ok 9337 -197: ok 9338 -197: ok 9339 -197: ok 9340 -197: ok 9341 -197: ok 9342 -197: ok 9343 -197: ok 9344 -197: ok 9345 -197: ok 9346 -197: ok 9347 -197: ok 9348 -197: ok 9349 -197: ok 9350 -197: ok 9351 -197: ok 9352 -197: ok 9353 -197: ok 9354 -197: ok 9355 -197: ok 9356 -197: ok 9357 -197: ok 9358 -197: ok 9359 -197: ok 9360 -197: ok 9361 -197: ok 9362 -197: ok 9363 -197: ok 9364 -197: ok 9365 -197: ok 9366 -197: ok 9367 -197: ok 9368 -197: ok 9369 -197: ok 9370 -197: ok 9371 -197: ok 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ok 9943 -197: ok 9944 -197: ok 9945 -197: ok 9946 -197: ok 9947 -197: ok 9948 -197: ok 9949 -197: ok 9950 -197: ok 9951 -197: ok 9952 -197: ok 9953 -197: ok 9954 -197: ok 9955 -197: ok 9956 -197: ok 9957 -197: ok 9958 -197: ok 9959 -197: ok 9960 -197: ok 9961 -197: ok 9962 -197: ok 9963 -197: ok 9964 -197: ok 9965 -197: ok 9966 -197: ok 9967 -197: ok 9968 -197: ok 9969 -197: ok 9970 -197: ok 9971 -197: ok 9972 -197: ok 9973 -197: ok 9974 -197: ok 9975 -197: ok 9976 -197: ok 9977 -197: ok 9978 -197: ok 9979 -197: ok 9980 -197: ok 9981 -197: ok 9982 -197: ok 9983 -197: ok 9984 -197: ok 9985 -197: ok 9986 -197: ok 9987 -197: ok 9988 -197: ok 9989 -197: ok 9990 -197: ok 9991 -197: ok 9992 -197: ok 9993 -197: ok 9994 -197: ok 9995 -197: ok 9996 -197: ok 9997 -197: ok 9998 -197: ok 9999 -197: ok 10000 -197: ok 10001 -197: ok 10002 -197: ok 10003 -197: ok 10004 -197: ok 10005 -197: ok 10006 -197: ok 10007 -197: ok 10008 -197: ok 10009 -197: ok 10010 -197: ok 10011 -197: ok 10012 -197: ok 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10279 -197: ok 10280 -197: ok 10281 -197: ok 10282 -197: ok 10283 -197: ok 10284 -197: ok 10285 -197: ok 10286 -197: ok 10287 -197: ok 10288 -197: ok 10289 -197: ok 10290 -197: ok 10291 -197: ok 10292 -197: ok 10293 -197: ok 10294 -197: ok 10295 -197: ok 10296 -197: ok 10297 -197: ok 10298 -197: ok 10299 -197: ok 10300 -197: ok 10301 -197: ok 10302 -197: ok 10303 -197: ok 10304 -197: ok 10305 -197: ok 10306 -197: ok 10307 -197: ok 10308 -197: ok 10309 -197: ok 10310 -197: ok 10311 -197: ok 10312 -197: ok 10313 -197: ok 10314 -197: ok 10315 -197: ok 10316 -197: ok 10317 -197: ok 10318 -197: ok 10319 -197: ok 10320 -197: ok 10321 -197: ok 10322 -197: ok 10323 -197: ok 10324 -197: ok 10325 -197: ok 10326 -197: ok 10327 -197: ok 10328 -197: ok 10329 -197: ok 10330 -197: ok 10331 -197: ok 10332 -197: ok 10333 -197: ok 10334 -197: ok 10335 -197: ok 10336 -197: ok 10337 -197: ok 10338 -197: ok 10339 -197: ok 10340 -197: ok 10341 -197: ok 10342 -197: ok 10343 -197: ok 10344 -197: ok 10345 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10412 -197: ok 10413 -197: ok 10414 -197: ok 10415 -197: ok 10416 -197: ok 10417 -197: ok 10418 -197: ok 10419 -197: ok 10420 -197: ok 10421 -197: ok 10422 -197: ok 10423 -197: ok 10424 -197: ok 10425 -197: ok 10426 -197: ok 10427 -197: ok 10428 -197: ok 10429 -197: ok 10430 -197: ok 10431 -197: ok 10432 -197: ok 10433 -197: ok 10434 -197: ok 10435 -197: ok 10436 -197: ok 10437 -197: ok 10438 -197: ok 10439 -197: ok 10440 -197: ok 10441 -197: ok 10442 -197: ok 10443 -197: ok 10444 -197: ok 10445 -197: ok 10446 -197: ok 10447 -197: ok 10448 -197: ok 10449 -197: ok 10450 -197: ok 10451 -197: ok 10452 -197: ok 10453 -197: ok 10454 -197: ok 10455 -197: ok 10456 -197: ok 10457 -197: ok 10458 -197: ok 10459 -197: ok 10460 -197: ok 10461 -197: ok 10462 -197: ok 10463 -197: ok 10464 -197: ok 10465 -197: ok 10466 -197: ok 10467 -197: ok 10468 -197: ok 10469 -197: ok 10470 -197: ok 10471 -197: ok 10472 -197: ok 10473 -197: ok 10474 -197: ok 10475 -197: ok 10476 -197: ok 10477 -197: ok 10478 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10545 -197: ok 10546 -197: ok 10547 -197: ok 10548 -197: ok 10549 -197: ok 10550 -197: ok 10551 -197: ok 10552 -197: ok 10553 -197: ok 10554 -197: ok 10555 -197: ok 10556 -197: ok 10557 -197: ok 10558 -197: ok 10559 -197: ok 10560 -197: ok 10561 -197: ok 10562 -197: ok 10563 -197: ok 10564 -197: ok 10565 -197: ok 10566 -197: ok 10567 -197: ok 10568 -197: ok 10569 -197: ok 10570 -197: ok 10571 -197: ok 10572 -197: ok 10573 -197: ok 10574 -197: ok 10575 -197: ok 10576 -197: ok 10577 -197: ok 10578 -197: ok 10579 -197: ok 10580 -197: ok 10581 -197: ok 10582 -197: ok 10583 -197: ok 10584 -197: ok 10585 -197: ok 10586 -197: ok 10587 -197: ok 10588 -197: ok 10589 -197: ok 10590 -197: ok 10591 -197: ok 10592 -197: ok 10593 -197: ok 10594 -197: ok 10595 -197: ok 10596 -197: ok 10597 -197: ok 10598 -197: ok 10599 -197: ok 10600 -197: ok 10601 -197: ok 10602 -197: ok 10603 -197: ok 10604 -197: ok 10605 -197: ok 10606 -197: ok 10607 -197: ok 10608 -197: ok 10609 -197: ok 10610 -197: ok 10611 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10678 -197: ok 10679 -197: ok 10680 -197: ok 10681 -197: ok 10682 -197: ok 10683 -197: ok 10684 -197: ok 10685 -197: ok 10686 -197: ok 10687 -197: ok 10688 -197: ok 10689 -197: ok 10690 -197: ok 10691 -197: ok 10692 -197: ok 10693 -197: ok 10694 -197: ok 10695 -197: ok 10696 -197: ok 10697 -197: ok 10698 -197: ok 10699 -197: ok 10700 -197: ok 10701 -197: ok 10702 -197: ok 10703 -197: ok 10704 -197: ok 10705 -197: ok 10706 -197: ok 10707 -197: ok 10708 -197: ok 10709 -197: ok 10710 -197: ok 10711 -197: ok 10712 -197: ok 10713 -197: ok 10714 -197: ok 10715 -197: ok 10716 -197: ok 10717 -197: ok 10718 -197: ok 10719 -197: ok 10720 -197: ok 10721 -197: ok 10722 -197: ok 10723 -197: ok 10724 -197: ok 10725 -197: ok 10726 -197: ok 10727 -197: ok 10728 -197: ok 10729 -197: ok 10730 -197: ok 10731 -197: ok 10732 -197: ok 10733 -197: ok 10734 -197: ok 10735 -197: ok 10736 -197: ok 10737 -197: ok 10738 -197: ok 10739 -197: ok 10740 -197: ok 10741 -197: ok 10742 -197: ok 10743 -197: ok 10744 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10811 -197: ok 10812 -197: ok 10813 -197: ok 10814 -197: ok 10815 -197: ok 10816 -197: ok 10817 -197: ok 10818 -197: ok 10819 -197: ok 10820 -197: ok 10821 -197: ok 10822 -197: ok 10823 -197: ok 10824 -197: ok 10825 -197: ok 10826 -197: ok 10827 -197: ok 10828 -197: ok 10829 -197: ok 10830 -197: ok 10831 -197: ok 10832 -197: ok 10833 -197: ok 10834 -197: ok 10835 -197: ok 10836 -197: ok 10837 -197: ok 10838 -197: ok 10839 -197: ok 10840 -197: ok 10841 -197: ok 10842 -197: ok 10843 -197: ok 10844 -197: ok 10845 -197: ok 10846 -197: ok 10847 -197: ok 10848 -197: ok 10849 -197: ok 10850 -197: ok 10851 -197: ok 10852 -197: ok 10853 -197: ok 10854 -197: ok 10855 -197: ok 10856 -197: ok 10857 -197: ok 10858 -197: ok 10859 -197: ok 10860 -197: ok 10861 -197: ok 10862 -197: ok 10863 -197: ok 10864 -197: ok 10865 -197: ok 10866 -197: ok 10867 -197: ok 10868 -197: ok 10869 -197: ok 10870 -197: ok 10871 -197: ok 10872 -197: ok 10873 -197: ok 10874 -197: ok 10875 -197: ok 10876 -197: ok 10877 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10944 -197: ok 10945 -197: ok 10946 -197: ok 10947 -197: ok 10948 -197: ok 10949 -197: ok 10950 -197: ok 10951 -197: ok 10952 -197: ok 10953 -197: ok 10954 -197: ok 10955 -197: ok 10956 -197: ok 10957 -197: ok 10958 -197: ok 10959 -197: ok 10960 -197: ok 10961 -197: ok 10962 -197: ok 10963 -197: ok 10964 -197: ok 10965 -197: ok 10966 -197: ok 10967 -197: ok 10968 -197: ok 10969 -197: ok 10970 -197: ok 10971 -197: ok 10972 -197: ok 10973 -197: ok 10974 -197: ok 10975 -197: ok 10976 -197: ok 10977 -197: ok 10978 -197: ok 10979 -197: ok 10980 -197: ok 10981 -197: ok 10982 -197: ok 10983 -197: ok 10984 -197: ok 10985 -197: ok 10986 -197: ok 10987 -197: ok 10988 -197: ok 10989 -197: ok 10990 -197: ok 10991 -197: ok 10992 -197: ok 10993 -197: ok 10994 -197: ok 10995 -197: ok 10996 -197: ok 10997 -197: ok 10998 -197: ok 10999 -197: ok 11000 -197: ok 11001 -197: ok 11002 -197: ok 11003 -197: ok 11004 -197: ok 11005 -197: ok 11006 -197: ok 11007 -197: ok 11008 -197: ok 11009 -197: ok 11010 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11077 -197: ok 11078 -197: ok 11079 -197: ok 11080 -197: ok 11081 -197: ok 11082 -197: ok 11083 -197: ok 11084 -197: ok 11085 -197: ok 11086 -197: ok 11087 -197: ok 11088 -197: ok 11089 -197: ok 11090 -197: ok 11091 -197: ok 11092 -197: ok 11093 -197: ok 11094 -197: ok 11095 -197: ok 11096 -197: ok 11097 -197: ok 11098 -197: ok 11099 -197: ok 11100 -197: ok 11101 -197: ok 11102 -197: ok 11103 -197: ok 11104 -197: ok 11105 -197: ok 11106 -197: ok 11107 -197: ok 11108 -197: ok 11109 -197: ok 11110 -197: ok 11111 -197: ok 11112 -197: ok 11113 -197: ok 11114 -197: ok 11115 -197: ok 11116 -197: ok 11117 -197: ok 11118 -197: ok 11119 -197: ok 11120 -197: ok 11121 -197: ok 11122 -197: ok 11123 -197: ok 11124 -197: ok 11125 -197: ok 11126 -197: ok 11127 -197: ok 11128 -197: ok 11129 -197: ok 11130 -197: ok 11131 -197: ok 11132 -197: ok 11133 -197: ok 11134 -197: ok 11135 -197: ok 11136 -197: ok 11137 -197: ok 11138 -197: ok 11139 -197: ok 11140 -197: ok 11141 -197: ok 11142 -197: ok 11143 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11210 -197: ok 11211 -197: ok 11212 -197: ok 11213 -197: ok 11214 -197: ok 11215 -197: ok 11216 -197: ok 11217 -197: ok 11218 -197: ok 11219 -197: ok 11220 -197: ok 11221 -197: ok 11222 -197: ok 11223 -197: ok 11224 -197: ok 11225 -197: ok 11226 -197: ok 11227 -197: ok 11228 -197: ok 11229 -197: ok 11230 -197: ok 11231 -197: ok 11232 -197: ok 11233 -197: ok 11234 -197: ok 11235 -197: ok 11236 -197: ok 11237 -197: ok 11238 -197: ok 11239 -197: ok 11240 -197: ok 11241 -197: ok 11242 -197: ok 11243 -197: ok 11244 -197: ok 11245 -197: ok 11246 -197: ok 11247 -197: ok 11248 -197: ok 11249 -197: ok 11250 -197: ok 11251 -197: ok 11252 -197: ok 11253 -197: ok 11254 -197: ok 11255 -197: ok 11256 -197: ok 11257 -197: ok 11258 -197: ok 11259 -197: ok 11260 -197: ok 11261 -197: ok 11262 -197: ok 11263 -197: ok 11264 -197: ok 11265 -197: ok 11266 -197: ok 11267 -197: ok 11268 -197: ok 11269 -197: ok 11270 -197: ok 11271 -197: ok 11272 -197: ok 11273 -197: ok 11274 -197: ok 11275 -197: ok 11276 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11343 -197: ok 11344 -197: ok 11345 -197: ok 11346 -197: ok 11347 -197: ok 11348 -197: ok 11349 -197: ok 11350 -197: ok 11351 -197: ok 11352 -197: ok 11353 -197: ok 11354 -197: ok 11355 -197: ok 11356 -197: ok 11357 -197: ok 11358 -197: ok 11359 -197: ok 11360 -197: ok 11361 -197: ok 11362 -197: ok 11363 -197: ok 11364 -197: ok 11365 -197: ok 11366 -197: ok 11367 -197: ok 11368 -197: ok 11369 -197: ok 11370 -197: ok 11371 -197: ok 11372 -197: ok 11373 -197: ok 11374 -197: ok 11375 -197: ok 11376 -197: ok 11377 -197: ok 11378 -197: ok 11379 -197: ok 11380 -197: ok 11381 -197: ok 11382 -197: ok 11383 -197: ok 11384 -197: ok 11385 -197: ok 11386 -197: ok 11387 -197: ok 11388 -197: ok 11389 -197: ok 11390 -197: ok 11391 -197: ok 11392 -197: ok 11393 -197: ok 11394 -197: ok 11395 -197: ok 11396 -197: ok 11397 -197: ok 11398 -197: ok 11399 -197: ok 11400 -197: ok 11401 -197: ok 11402 -197: ok 11403 -197: ok 11404 -197: ok 11405 -197: ok 11406 -197: ok 11407 -197: ok 11408 -197: ok 11409 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11476 -197: ok 11477 -197: ok 11478 -197: ok 11479 -197: ok 11480 -197: ok 11481 -197: ok 11482 -197: ok 11483 -197: ok 11484 -197: ok 11485 -197: ok 11486 -197: ok 11487 -197: ok 11488 -197: ok 11489 -197: ok 11490 -197: ok 11491 -197: ok 11492 -197: ok 11493 -197: ok 11494 -197: ok 11495 -197: ok 11496 -197: ok 11497 -197: ok 11498 -197: ok 11499 -197: ok 11500 -197: ok 11501 -197: ok 11502 -197: ok 11503 -197: ok 11504 -197: ok 11505 -197: ok 11506 -197: ok 11507 -197: ok 11508 -197: ok 11509 -197: ok 11510 -197: ok 11511 -197: ok 11512 -197: ok 11513 -197: ok 11514 -197: ok 11515 -197: ok 11516 -197: ok 11517 -197: ok 11518 -197: ok 11519 -197: ok 11520 -197: ok 11521 -197: ok 11522 -197: ok 11523 -197: ok 11524 -197: ok 11525 -197: ok 11526 -197: ok 11527 -197: ok 11528 -197: ok 11529 -197: ok 11530 -197: ok 11531 -197: ok 11532 -197: ok 11533 -197: ok 11534 -197: ok 11535 -197: ok 11536 -197: ok 11537 -197: ok 11538 -197: ok 11539 -197: ok 11540 -197: ok 11541 -197: ok 11542 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11609 -197: ok 11610 -197: ok 11611 -197: ok 11612 -197: ok 11613 -197: ok 11614 -197: ok 11615 -197: ok 11616 -197: ok 11617 -197: ok 11618 -197: ok 11619 -197: ok 11620 -197: ok 11621 -197: ok 11622 -197: ok 11623 -197: ok 11624 -197: ok 11625 -197: ok 11626 -197: ok 11627 -197: ok 11628 -197: ok 11629 -197: ok 11630 -197: ok 11631 -197: ok 11632 -197: ok 11633 -197: ok 11634 -197: ok 11635 -197: ok 11636 -197: ok 11637 -197: ok 11638 -197: ok 11639 -197: ok 11640 -197: ok 11641 -197: ok 11642 -197: ok 11643 -197: ok 11644 -197: ok 11645 -197: ok 11646 -197: ok 11647 -197: ok 11648 -197: ok 11649 -197: ok 11650 -197: ok 11651 -197: ok 11652 -197: ok 11653 -197: ok 11654 -197: ok 11655 -197: ok 11656 -197: ok 11657 -197: ok 11658 -197: ok 11659 -197: ok 11660 -197: ok 11661 -197: ok 11662 -197: ok 11663 -197: ok 11664 -197: ok 11665 -197: ok 11666 -197: ok 11667 -197: ok 11668 -197: ok 11669 -197: ok 11670 -197: ok 11671 -197: ok 11672 -197: ok 11673 -197: ok 11674 -197: ok 11675 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12673 -197: ok 12674 -197: ok 12675 -197: ok 12676 -197: ok 12677 -197: ok 12678 -197: ok 12679 -197: ok 12680 -197: ok 12681 -197: ok 12682 -197: ok 12683 -197: ok 12684 -197: ok 12685 -197: ok 12686 -197: ok 12687 -197: ok 12688 -197: ok 12689 -197: ok 12690 -197: ok 12691 -197: ok 12692 -197: ok 12693 -197: ok 12694 -197: ok 12695 -197: ok 12696 -197: ok 12697 -197: ok 12698 -197: ok 12699 -197: ok 12700 -197: ok 12701 -197: ok 12702 -197: ok 12703 -197: ok 12704 -197: ok 12705 -197: ok 12706 -197: ok 12707 -197: ok 12708 -197: ok 12709 -197: ok 12710 -197: ok 12711 -197: ok 12712 -197: ok 12713 -197: ok 12714 -197: ok 12715 -197: ok 12716 -197: ok 12717 -197: ok 12718 -197: ok 12719 -197: ok 12720 -197: ok 12721 -197: ok 12722 -197: ok 12723 -197: ok 12724 -197: ok 12725 -197: ok 12726 -197: ok 12727 -197: ok 12728 -197: ok 12729 -197: ok 12730 -197: ok 12731 -197: ok 12732 -197: ok 12733 -197: ok 12734 -197: ok 12735 -197: ok 12736 -197: ok 12737 -197: ok 12738 -197: ok 12739 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12806 -197: ok 12807 -197: ok 12808 -197: ok 12809 -197: ok 12810 -197: ok 12811 -197: ok 12812 -197: ok 12813 -197: ok 12814 -197: ok 12815 -197: ok 12816 -197: ok 12817 -197: ok 12818 -197: ok 12819 -197: ok 12820 -197: ok 12821 -197: ok 12822 -197: ok 12823 -197: ok 12824 -197: ok 12825 -197: ok 12826 -197: ok 12827 -197: ok 12828 -197: ok 12829 -197: ok 12830 -197: ok 12831 -197: ok 12832 -197: ok 12833 -197: ok 12834 -197: ok 12835 -197: ok 12836 -197: ok 12837 -197: ok 12838 -197: ok 12839 -197: ok 12840 -197: ok 12841 -197: ok 12842 -197: ok 12843 -197: ok 12844 -197: ok 12845 -197: ok 12846 -197: ok 12847 -197: ok 12848 -197: ok 12849 -197: ok 12850 -197: ok 12851 -197: ok 12852 -197: ok 12853 -197: ok 12854 -197: ok 12855 -197: ok 12856 -197: ok 12857 -197: ok 12858 -197: ok 12859 -197: ok 12860 -197: ok 12861 -197: ok 12862 -197: ok 12863 -197: ok 12864 -197: ok 12865 -197: ok 12866 -197: ok 12867 -197: ok 12868 -197: ok 12869 -197: ok 12870 -197: ok 12871 -197: ok 12872 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14003 -197: ok 14004 -197: ok 14005 -197: ok 14006 -197: ok 14007 -197: ok 14008 -197: ok 14009 -197: ok 14010 -197: ok 14011 -197: ok 14012 -197: ok 14013 -197: ok 14014 -197: ok 14015 -197: ok 14016 -197: ok 14017 -197: ok 14018 -197: ok 14019 -197: ok 14020 -197: ok 14021 -197: ok 14022 -197: ok 14023 -197: ok 14024 -197: ok 14025 -197: ok 14026 -197: ok 14027 -197: ok 14028 -197: ok 14029 -197: ok 14030 -197: ok 14031 -197: ok 14032 -197: ok 14033 -197: ok 14034 -197: ok 14035 -197: ok 14036 -197: ok 14037 -197: ok 14038 -197: ok 14039 -197: ok 14040 -197: ok 14041 -197: ok 14042 -197: ok 14043 -197: ok 14044 -197: ok 14045 -197: ok 14046 -197: ok 14047 -197: ok 14048 -197: ok 14049 -197: ok 14050 -197: ok 14051 -197: ok 14052 -197: ok 14053 -197: ok 14054 -197: ok 14055 -197: ok 14056 -197: ok 14057 -197: ok 14058 -197: ok 14059 -197: ok 14060 -197: ok 14061 -197: ok 14062 -197: ok 14063 -197: ok 14064 -197: ok 14065 -197: ok 14066 -197: ok 14067 -197: ok 14068 -197: ok 14069 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14136 -197: ok 14137 -197: ok 14138 -197: ok 14139 -197: ok 14140 -197: ok 14141 -197: ok 14142 -197: ok 14143 -197: ok 14144 -197: ok 14145 -197: ok 14146 -197: ok 14147 -197: ok 14148 -197: ok 14149 -197: ok 14150 -197: ok 14151 -197: ok 14152 -197: ok 14153 -197: ok 14154 -197: ok 14155 -197: ok 14156 -197: ok 14157 -197: ok 14158 -197: ok 14159 -197: ok 14160 -197: ok 14161 -197: ok 14162 -197: ok 14163 -197: ok 14164 -197: ok 14165 -197: ok 14166 -197: ok 14167 -197: ok 14168 -197: ok 14169 -197: ok 14170 -197: ok 14171 -197: ok 14172 -197: ok 14173 -197: ok 14174 -197: ok 14175 -197: ok 14176 -197: ok 14177 -197: ok 14178 -197: ok 14179 -197: ok 14180 -197: ok 14181 -197: ok 14182 -197: ok 14183 -197: ok 14184 -197: ok 14185 -197: ok 14186 -197: ok 14187 -197: ok 14188 -197: ok 14189 -197: ok 14190 -197: ok 14191 -197: ok 14192 -197: ok 14193 -197: ok 14194 -197: ok 14195 -197: ok 14196 -197: ok 14197 -197: ok 14198 -197: ok 14199 -197: ok 14200 -197: ok 14201 -197: ok 14202 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14269 -197: ok 14270 -197: ok 14271 -197: ok 14272 -197: ok 14273 -197: ok 14274 -197: ok 14275 -197: ok 14276 -197: ok 14277 -197: ok 14278 -197: ok 14279 -197: ok 14280 -197: ok 14281 -197: ok 14282 -197: ok 14283 -197: ok 14284 -197: ok 14285 -197: ok 14286 -197: ok 14287 -197: ok 14288 -197: ok 14289 -197: ok 14290 -197: ok 14291 -197: ok 14292 -197: ok 14293 -197: ok 14294 -197: ok 14295 -197: ok 14296 -197: ok 14297 -197: ok 14298 -197: ok 14299 -197: ok 14300 -197: ok 14301 -197: ok 14302 -197: ok 14303 -197: ok 14304 -197: ok 14305 -197: ok 14306 -197: ok 14307 -197: ok 14308 -197: ok 14309 -197: ok 14310 -197: ok 14311 -197: ok 14312 -197: ok 14313 -197: ok 14314 -197: ok 14315 -197: ok 14316 -197: ok 14317 -197: ok 14318 -197: ok 14319 -197: ok 14320 -197: ok 14321 -197: ok 14322 -197: ok 14323 -197: ok 14324 -197: ok 14325 -197: ok 14326 -197: ok 14327 -197: ok 14328 -197: ok 14329 -197: ok 14330 -197: ok 14331 -197: ok 14332 -197: ok 14333 -197: ok 14334 -197: ok 14335 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14402 -197: ok 14403 -197: ok 14404 -197: ok 14405 -197: ok 14406 -197: ok 14407 -197: ok 14408 -197: ok 14409 -197: ok 14410 -197: ok 14411 -197: ok 14412 -197: ok 14413 -197: ok 14414 -197: ok 14415 -197: ok 14416 -197: ok 14417 -197: ok 14418 -197: ok 14419 -197: ok 14420 -197: ok 14421 -197: ok 14422 -197: ok 14423 -197: ok 14424 -197: ok 14425 -197: ok 14426 -197: ok 14427 -197: ok 14428 -197: ok 14429 -197: ok 14430 -197: ok 14431 -197: ok 14432 -197: ok 14433 -197: ok 14434 -197: ok 14435 -197: ok 14436 -197: ok 14437 -197: ok 14438 -197: ok 14439 -197: ok 14440 -197: ok 14441 -197: ok 14442 -197: ok 14443 -197: ok 14444 -197: ok 14445 -197: ok 14446 -197: ok 14447 -197: ok 14448 -197: ok 14449 -197: ok 14450 -197: ok 14451 -197: ok 14452 -197: ok 14453 -197: ok 14454 -197: ok 14455 -197: ok 14456 -197: ok 14457 -197: ok 14458 -197: ok 14459 -197: ok 14460 -197: ok 14461 -197: ok 14462 -197: ok 14463 -197: ok 14464 -197: ok 14465 -197: ok 14466 -197: ok 14467 -197: ok 14468 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14535 -197: ok 14536 -197: ok 14537 -197: ok 14538 -197: ok 14539 -197: ok 14540 -197: ok 14541 -197: ok 14542 -197: ok 14543 -197: ok 14544 -197: ok 14545 -197: ok 14546 -197: ok 14547 -197: ok 14548 -197: ok 14549 -197: ok 14550 -197: ok 14551 -197: ok 14552 -197: ok 14553 -197: ok 14554 -197: ok 14555 -197: ok 14556 -197: ok 14557 -197: ok 14558 -197: ok 14559 -197: ok 14560 -197: ok 14561 -197: ok 14562 -197: ok 14563 -197: ok 14564 -197: ok 14565 -197: ok 14566 -197: ok 14567 -197: ok 14568 -197: ok 14569 -197: ok 14570 -197: ok 14571 -197: ok 14572 -197: ok 14573 -197: ok 14574 -197: ok 14575 -197: ok 14576 -197: ok 14577 -197: ok 14578 -197: ok 14579 -197: ok 14580 -197: ok 14581 -197: ok 14582 -197: ok 14583 -197: ok 14584 -197: ok 14585 -197: ok 14586 -197: ok 14587 -197: ok 14588 -197: ok 14589 -197: ok 14590 -197: ok 14591 -197: ok 14592 -197: ok 14593 -197: ok 14594 -197: ok 14595 -197: ok 14596 -197: ok 14597 -197: ok 14598 -197: ok 14599 -197: ok 14600 -197: ok 14601 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14668 -197: ok 14669 -197: ok 14670 -197: ok 14671 -197: ok 14672 -197: ok 14673 -197: ok 14674 -197: ok 14675 -197: ok 14676 -197: ok 14677 -197: ok 14678 -197: ok 14679 -197: ok 14680 -197: ok 14681 -197: ok 14682 -197: ok 14683 -197: ok 14684 -197: ok 14685 -197: ok 14686 -197: ok 14687 -197: ok 14688 -197: ok 14689 -197: ok 14690 -197: ok 14691 -197: ok 14692 -197: ok 14693 -197: ok 14694 -197: ok 14695 -197: ok 14696 -197: ok 14697 -197: ok 14698 -197: ok 14699 -197: ok 14700 -197: ok 14701 -197: ok 14702 -197: ok 14703 -197: ok 14704 -197: ok 14705 -197: ok 14706 -197: ok 14707 -197: ok 14708 -197: ok 14709 -197: ok 14710 -197: ok 14711 -197: ok 14712 -197: ok 14713 -197: ok 14714 -197: ok 14715 -197: ok 14716 -197: ok 14717 -197: ok 14718 -197: ok 14719 -197: ok 14720 -197: ok 14721 -197: ok 14722 -197: ok 14723 -197: ok 14724 -197: ok 14725 -197: ok 14726 -197: ok 14727 -197: ok 14728 -197: ok 14729 -197: ok 14730 -197: ok 14731 -197: ok 14732 -197: ok 14733 -197: ok 14734 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14801 -197: ok 14802 -197: ok 14803 -197: ok 14804 -197: ok 14805 -197: ok 14806 -197: ok 14807 -197: ok 14808 -197: ok 14809 -197: ok 14810 -197: ok 14811 -197: ok 14812 -197: ok 14813 -197: ok 14814 -197: ok 14815 -197: ok 14816 -197: ok 14817 -197: ok 14818 -197: ok 14819 -197: ok 14820 -197: ok 14821 -197: ok 14822 -197: ok 14823 -197: ok 14824 -197: ok 14825 -197: ok 14826 -197: ok 14827 -197: ok 14828 -197: ok 14829 -197: ok 14830 -197: ok 14831 -197: ok 14832 -197: ok 14833 -197: ok 14834 -197: ok 14835 -197: ok 14836 -197: ok 14837 -197: ok 14838 -197: ok 14839 -197: ok 14840 -197: ok 14841 -197: ok 14842 -197: ok 14843 -197: ok 14844 -197: ok 14845 -197: ok 14846 -197: ok 14847 -197: ok 14848 -197: ok 14849 -197: ok 14850 -197: ok 14851 -197: ok 14852 -197: ok 14853 -197: ok 14854 -197: ok 14855 -197: ok 14856 -197: ok 14857 -197: ok 14858 -197: ok 14859 -197: ok 14860 -197: ok 14861 -197: ok 14862 -197: ok 14863 -197: ok 14864 -197: ok 14865 -197: ok 14866 -197: ok 14867 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14934 -197: ok 14935 -197: ok 14936 -197: ok 14937 -197: ok 14938 -197: ok 14939 -197: ok 14940 -197: ok 14941 -197: ok 14942 -197: ok 14943 -197: ok 14944 -197: ok 14945 -197: ok 14946 -197: ok 14947 -197: ok 14948 -197: ok 14949 -197: ok 14950 -197: ok 14951 -197: ok 14952 -197: ok 14953 -197: ok 14954 -197: ok 14955 -197: ok 14956 -197: ok 14957 -197: ok 14958 -197: ok 14959 -197: ok 14960 -197: ok 14961 -197: ok 14962 -197: ok 14963 -197: ok 14964 -197: ok 14965 -197: ok 14966 -197: ok 14967 -197: ok 14968 -197: ok 14969 -197: ok 14970 -197: ok 14971 -197: ok 14972 -197: ok 14973 -197: ok 14974 -197: ok 14975 -197: ok 14976 -197: ok 14977 -197: ok 14978 -197: ok 14979 -197: ok 14980 -197: ok 14981 -197: ok 14982 -197: ok 14983 -197: ok 14984 -197: ok 14985 -197: ok 14986 -197: ok 14987 -197: ok 14988 -197: ok 14989 -197: ok 14990 -197: ok 14991 -197: ok 14992 -197: ok 14993 -197: ok 14994 -197: ok 14995 -197: ok 14996 -197: ok 14997 -197: ok 14998 -197: ok 14999 -197: ok 15000 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15067 -197: ok 15068 -197: ok 15069 -197: ok 15070 -197: ok 15071 -197: ok 15072 -197: ok 15073 -197: ok 15074 -197: ok 15075 -197: ok 15076 -197: ok 15077 -197: ok 15078 -197: ok 15079 -197: ok 15080 -197: ok 15081 -197: ok 15082 -197: ok 15083 -197: ok 15084 -197: ok 15085 -197: ok 15086 -197: ok 15087 -197: ok 15088 -197: ok 15089 -197: ok 15090 -197: ok 15091 -197: ok 15092 -197: ok 15093 -197: ok 15094 -197: ok 15095 -197: ok 15096 -197: ok 15097 -197: ok 15098 -197: ok 15099 -197: ok 15100 -197: ok 15101 -197: ok 15102 -197: ok 15103 -197: ok 15104 -197: ok 15105 -197: ok 15106 -197: ok 15107 -197: ok 15108 -197: ok 15109 -197: ok 15110 -197: ok 15111 -197: ok 15112 -197: ok 15113 -197: ok 15114 -197: ok 15115 -197: ok 15116 -197: ok 15117 -197: ok 15118 -197: ok 15119 -197: ok 15120 -197: ok 15121 -197: ok 15122 -197: ok 15123 -197: ok 15124 -197: ok 15125 -197: ok 15126 -197: ok 15127 -197: ok 15128 -197: ok 15129 -197: ok 15130 -197: ok 15131 -197: ok 15132 -197: ok 15133 -197: ok 15134 -197: ok 15135 -197: ok 15136 -197: ok 15137 -197: ok 15138 -197: ok 15139 -197: ok 15140 -197: ok 15141 -197: ok 15142 -197: ok 15143 -197: ok 15144 -197: ok 15145 -197: ok 15146 -197: ok 15147 -197: ok 15148 -197: ok 15149 -197: ok 15150 -197: ok 15151 -197: ok 15152 -197: ok 15153 -197: ok 15154 -197: ok 15155 -197: ok 15156 -197: ok 15157 -197: ok 15158 -197: ok 15159 -197: ok 15160 -197: ok 15161 -197: ok 15162 -197: ok 15163 -197: ok 15164 -197: ok 15165 -197: ok 15166 -197: ok 15167 -197: ok 15168 -197: ok 15169 -197: ok 15170 -197: ok 15171 -197: ok 15172 -197: ok 15173 -197: ok 15174 -197: ok 15175 -197: ok 15176 -197: ok 15177 -197: ok 15178 -197: ok 15179 -197: ok 15180 -197: ok 15181 -197: ok 15182 -197: ok 15183 -197: ok 15184 -197: ok 15185 -197: ok 15186 -197: ok 15187 -197: ok 15188 -197: ok 15189 -197: ok 15190 -197: ok 15191 -197: ok 15192 -197: ok 15193 -197: ok 15194 -197: ok 15195 -197: ok 15196 -197: ok 15197 -197: ok 15198 -197: ok 15199 -197: ok 15200 -197: ok 15201 -197: ok 15202 -197: ok 15203 -197: ok 15204 -197: ok 15205 -197: ok 15206 -197: ok 15207 -197: ok 15208 -197: ok 15209 -197: ok 15210 -197: ok 15211 -197: ok 15212 -197: ok 15213 -197: ok 15214 -197: ok 15215 -197: ok 15216 -197: ok 15217 -197: ok 15218 -197: ok 15219 -197: ok 15220 -197: ok 15221 -197: ok 15222 -197: ok 15223 -197: ok 15224 -197: ok 15225 -197: ok 15226 -197: ok 15227 -197: ok 15228 -197: ok 15229 -197: ok 15230 -197: ok 15231 -197: ok 15232 -197: ok 15233 -197: ok 15234 -197: ok 15235 -197: ok 15236 -197: ok 15237 -197: ok 15238 -197: ok 15239 -197: ok 15240 -197: ok 15241 -197: ok 15242 -197: ok 15243 -197: ok 15244 -197: ok 15245 -197: ok 15246 -197: ok 15247 -197: ok 15248 -197: ok 15249 -197: ok 15250 -197: ok 15251 -197: ok 15252 -197: ok 15253 -197: ok 15254 -197: ok 15255 -197: ok 15256 -197: ok 15257 -197: ok 15258 -197: ok 15259 -197: ok 15260 -197: ok 15261 -197: ok 15262 -197: ok 15263 -197: ok 15264 -197: ok 15265 -197: ok 15266 -197: ok 15267 -197: ok 15268 -197: ok 15269 -197: ok 15270 -197: ok 15271 -197: ok 15272 -197: ok 15273 -197: ok 15274 -197: ok 15275 -197: ok 15276 -197: ok 15277 -197: ok 15278 -197: ok 15279 -197: ok 15280 -197: ok 15281 -197: ok 15282 -197: ok 15283 -197: ok 15284 -197: ok 15285 -197: ok 15286 -197: ok 15287 -197: ok 15288 -197: ok 15289 -197: ok 15290 -197: ok 15291 -197: ok 15292 -197: ok 15293 -197: ok 15294 -197: ok 15295 -197: ok 15296 -197: ok 15297 -197: ok 15298 -197: ok 15299 -197: ok 15300 -197: ok 15301 -197: ok 15302 -197: ok 15303 -197: ok 15304 -197: ok 15305 -197: ok 15306 -197: ok 15307 -197: ok 15308 -197: ok 15309 -197: ok 15310 -197: ok 15311 -197: ok 15312 -197: ok 15313 -197: ok 15314 -197: ok 15315 -197: ok 15316 -197: ok 15317 -197: ok 15318 -197: ok 15319 -197: ok 15320 -197: ok 15321 -197: ok 15322 -197: ok 15323 -197: ok 15324 -197: ok 15325 -197: ok 15326 -197: ok 15327 -197: ok 15328 -197: ok 15329 -197: ok 15330 -197: ok 15331 -197: ok 15332 -197: ok 15333 -197: ok 15334 -197: ok 15335 -197: ok 15336 -197: ok 15337 -197: ok 15338 -197: ok 15339 -197: ok 15340 -197: ok 15341 -197: ok 15342 -197: ok 15343 -197: ok 15344 -197: ok 15345 -197: ok 15346 -197: ok 15347 -197: ok 15348 -197: ok 15349 -197: ok 15350 -197: ok 15351 -197: ok 15352 -197: ok 15353 -197: ok 15354 -197: ok 15355 -197: ok 15356 -197: ok 15357 -197: ok 15358 -197: ok 15359 -197: ok 15360 -197: ok 15361 -197: ok 15362 -197: ok 15363 -197: ok 15364 -197: ok 15365 -197: ok 15366 -197: ok 15367 -197: ok 15368 -197: ok 15369 -197: ok 15370 -197: ok 15371 -197: ok 15372 -197: ok 15373 -197: ok 15374 -197: ok 15375 -197: ok 15376 -197: ok 15377 -197: ok 15378 -197: ok 15379 -197: ok 15380 -197: ok 15381 -197: ok 15382 -197: ok 15383 -197: ok 15384 -197: ok 15385 -197: ok 15386 -197: ok 15387 -197: ok 15388 -197: ok 15389 -197: ok 15390 -197: ok 15391 -197: ok 15392 -197: ok 15393 -197: ok 15394 -197: ok 15395 -197: ok 15396 -197: ok 15397 -197: ok 15398 -197: ok 15399 -197: ok 15400 -197: ok 15401 -197: ok 15402 -197: ok 15403 -197: ok 15404 -197: ok 15405 -197: ok 15406 -197: ok 15407 -197: ok 15408 -197: ok 15409 -197: ok 15410 -197: ok 15411 -197: ok 15412 -197: ok 15413 -197: ok 15414 -197: ok 15415 -197: ok 15416 -197: ok 15417 -197: ok 15418 -197: ok 15419 -197: ok 15420 -197: ok 15421 -197: ok 15422 -197: ok 15423 -197: ok 15424 -197: ok 15425 -197: ok 15426 -197: ok 15427 -197: ok 15428 -197: ok 15429 -197: ok 15430 -197: ok 15431 -197: ok 15432 -197: ok 15433 -197: ok 15434 -197: ok 15435 -197: ok 15436 -197: ok 15437 -197: ok 15438 -197: ok 15439 -197: ok 15440 -197: ok 15441 -197: ok 15442 -197: ok 15443 -197: ok 15444 -197: ok 15445 -197: ok 15446 -197: ok 15447 -197: ok 15448 -197: ok 15449 -197: ok 15450 -197: ok 15451 -197: ok 15452 -197: ok 15453 -197: ok 15454 -197: ok 15455 -197: ok 15456 -197: ok 15457 -197: ok 15458 -197: ok 15459 -197: ok 15460 -197: ok 15461 -197: ok 15462 -197: ok 15463 -197: ok 15464 -197: ok 15465 -197: ok 15466 -197: ok 15467 -197: ok 15468 -197: ok 15469 -197: ok 15470 -197: ok 15471 -197: ok 15472 -197: ok 15473 -197: ok 15474 -197: ok 15475 -197: ok 15476 -197: ok 15477 -197: ok 15478 -197: ok 15479 -197: ok 15480 -197: ok 15481 -197: ok 15482 -197: ok 15483 -197: ok 15484 -197: ok 15485 -197: ok 15486 -197: ok 15487 -197: ok 15488 -197: ok 15489 -197: ok 15490 -197: ok 15491 -197: ok 15492 -197: ok 15493 -197: ok 15494 -197: ok 15495 -197: ok 15496 -197: ok 15497 -197: ok 15498 -197: ok 15499 -197: ok 15500 -197: ok 15501 -197: ok 15502 -197: ok 15503 -197: ok 15504 -197: ok 15505 -197: ok 15506 -197: ok 15507 -197: ok 15508 -197: ok 15509 -197: ok 15510 -197: ok 15511 -197: ok 15512 -197: ok 15513 -197: ok 15514 -197: ok 15515 -197: ok 15516 -197: ok 15517 -197: ok 15518 -197: ok 15519 -197: ok 15520 -197: ok 15521 -197: ok 15522 -197: ok 15523 -197: ok 15524 -197: ok 15525 -197: ok 15526 -197: ok 15527 -197: ok 15528 -197: ok 15529 -197: ok 15530 -197: ok 15531 -197: ok 15532 -197: ok 15533 -197: ok 15534 -197: ok 15535 -197: ok 15536 -197: ok 15537 -197: ok 15538 -197: ok 15539 -197: ok 15540 -197: ok 15541 -197: ok 15542 -197: ok 15543 -197: ok 15544 -197: ok 15545 -197: ok 15546 -197: ok 15547 -197: ok 15548 -197: ok 15549 -197: ok 15550 -197: ok 15551 -197: ok 15552 -197: ok 15553 -197: ok 15554 -197: ok 15555 -197: ok 15556 -197: ok 15557 -197: ok 15558 -197: ok 15559 -197: ok 15560 -197: ok 15561 -197: ok 15562 -197: ok 15563 -197: ok 15564 -197: ok 15565 -197: ok 15566 -197: ok 15567 -197: ok 15568 -197: ok 15569 -197: ok 15570 -197: ok 15571 -197: ok 15572 -197: ok 15573 -197: ok 15574 -197: ok 15575 -197: ok 15576 -197: ok 15577 -197: ok 15578 -197: ok 15579 -197: ok 15580 -197: ok 15581 -197: ok 15582 -197: ok 15583 -197: ok 15584 -197: ok 15585 -197: ok 15586 -197: ok 15587 -197: ok 15588 -197: ok 15589 -197: ok 15590 -197: ok 15591 -197: ok 15592 -197: ok 15593 -197: ok 15594 -197: ok 15595 -197: ok 15596 -197: ok 15597 -197: ok 15598 -197: ok 15599 -197: ok 15600 -197: ok 15601 -197: ok 15602 -197: ok 15603 -197: ok 15604 -197: ok 15605 -197: ok 15606 -197: ok 15607 -197: ok 15608 -197: ok 15609 -197: ok 15610 -197: ok 15611 -197: ok 15612 -197: ok 15613 -197: ok 15614 -197: ok 15615 -197: ok 15616 -197: ok 15617 -197: ok 15618 -197: ok 15619 -197: ok 15620 -197: ok 15621 -197: ok 15622 -197: ok 15623 -197: ok 15624 -197: ok 15625 -197: ok 15626 -197: ok 15627 -197: ok 15628 -197: ok 15629 -197: ok 15630 -197: ok 15631 -197: ok 15632 -197: ok 15633 -197: ok 15634 -197: ok 15635 -197: ok 15636 -197: ok 15637 -197: ok 15638 -197: ok 15639 -197: ok 15640 -197: ok 15641 -197: ok 15642 -197: ok 15643 -197: ok 15644 -197: ok 15645 -197: ok 15646 -197: ok 15647 -197: ok 15648 -197: ok 15649 -197: ok 15650 -197: ok 15651 -197: ok 15652 -197: ok 15653 -197: ok 15654 -197: ok 15655 -197: ok 15656 -197: ok 15657 -197: ok 15658 -197: ok 15659 -197: ok 15660 -197: ok 15661 -197: ok 15662 -197: ok 15663 -197: ok 15664 -197: ok 15665 -197: ok 15666 -197: ok 15667 -197: ok 15668 -197: ok 15669 -197: ok 15670 -197: ok 15671 -197: ok 15672 -197: ok 15673 -197: ok 15674 -197: ok 15675 -197: ok 15676 -197: ok 15677 -197: ok 15678 -197: ok 15679 -197: ok 15680 -197: ok 15681 -197: ok 15682 -197: ok 15683 -197: ok 15684 -197: ok 15685 -197: ok 15686 -197: ok 15687 -197: ok 15688 -197: ok 15689 -197: ok 15690 -197: ok 15691 -197: ok 15692 -197: ok 15693 -197: ok 15694 -197: ok 15695 -197: ok 15696 -197: ok 15697 -197: ok 15698 -197: ok 15699 -197: ok 15700 -197: ok 15701 -197: ok 15702 -197: ok 15703 -197: ok 15704 -197: ok 15705 -197: ok 15706 -197: ok 15707 -197: ok 15708 -197: ok 15709 -197: ok 15710 -197: ok 15711 -197: ok 15712 -197: ok 15713 -197: ok 15714 -197: ok 15715 -197: ok 15716 -197: ok 15717 -197: ok 15718 -197: ok 15719 -197: ok 15720 -197: ok 15721 -197: ok 15722 -197: ok 15723 -197: ok 15724 -197: ok 15725 -197: ok 15726 -197: ok 15727 -197: ok 15728 -197: ok 15729 -197: ok 15730 -197: ok 15731 -197: ok 15732 -197: ok 15733 -197: ok 15734 -197: ok 15735 -197: ok 15736 -197: ok 15737 -197: ok 15738 -197: ok 15739 -197: ok 15740 -197: ok 15741 -197: ok 15742 -197: ok 15743 -197: ok 15744 -197: ok 15745 -197: ok 15746 -197: ok 15747 -197: ok 15748 -197: ok 15749 -197: ok 15750 -197: ok 15751 -197: ok 15752 -197: ok 15753 -197: ok 15754 -197: ok 15755 -197: ok 15756 -197: ok 15757 -197: ok 15758 -197: ok 15759 -197: ok 15760 -197: ok 15761 -197: ok 15762 -197: ok 15763 -197: ok 15764 -197: ok 15765 -197: ok 15766 -197: ok 15767 -197: ok 15768 -197: ok 15769 -197: ok 15770 -197: ok 15771 -197: ok 15772 -197: ok 15773 -197: ok 15774 -197: ok 15775 -197: ok 15776 -197: ok 15777 -197: ok 15778 -197: ok 15779 -197: ok 15780 -197: ok 15781 -197: ok 15782 -197: ok 15783 -197: ok 15784 -197: ok 15785 -197: ok 15786 -197: ok 15787 -197: ok 15788 -197: ok 15789 -197: ok 15790 -197: ok 15791 -197: ok 15792 -197: ok 15793 -197: ok 15794 -197: ok 15795 -197: ok 15796 -197: ok 15797 -197: ok 15798 -197: ok 15799 -197: ok 15800 -197: ok 15801 -197: ok 15802 -197: ok 15803 -197: ok 15804 -197: ok 15805 -197: ok 15806 -197: ok 15807 -197: ok 15808 -197: ok 15809 -197: ok 15810 -197: ok 15811 -197: ok 15812 -197: ok 15813 -197: ok 15814 -197: ok 15815 -197: ok 15816 -197: ok 15817 -197: ok 15818 -197: ok 15819 -197: ok 15820 -197: ok 15821 -197: ok 15822 -197: ok 15823 -197: ok 15824 -197: ok 15825 -197: ok 15826 -197: ok 15827 -197: ok 15828 -197: ok 15829 -197: ok 15830 -197: ok 15831 -197: ok 15832 -197: ok 15833 -197: ok 15834 -197: ok 15835 -197: ok 15836 -197: ok 15837 -197: ok 15838 -197: ok 15839 -197: ok 15840 -197: ok 15841 -197: ok 15842 -197: ok 15843 -197: ok 15844 -197: ok 15845 -197: ok 15846 -197: ok 15847 -197: ok 15848 -197: ok 15849 -197: ok 15850 -197: ok 15851 -197: ok 15852 -197: ok 15853 -197: ok 15854 -197: ok 15855 -197: ok 15856 -197: ok 15857 -197: ok 15858 -197: ok 15859 -197: ok 15860 -197: ok 15861 -197: ok 15862 -197: ok 15863 -197: ok 15864 -197: ok 15865 -197: ok 15866 -197: ok 15867 -197: ok 15868 -197: ok 15869 -197: ok 15870 -197: ok 15871 -197: ok 15872 -197: ok 15873 -197: ok 15874 -197: ok 15875 -197: ok 15876 -197: ok 15877 -197: ok 15878 -197: ok 15879 -197: ok 15880 -197: ok 15881 -197: ok 15882 -197: ok 15883 -197: ok 15884 -197: ok 15885 -197: ok 15886 -197: ok 15887 -197: ok 15888 -197: ok 15889 -197: ok 15890 -197: ok 15891 -197: ok 15892 -197: ok 15893 -197: ok 15894 -197: ok 15895 -197: ok 15896 -197: ok 15897 -197: ok 15898 -197: ok 15899 -197: ok 15900 -197: ok 15901 -197: ok 15902 -197: ok 15903 -197: ok 15904 -197: ok 15905 -197: ok 15906 -197: ok 15907 -197: ok 15908 -197: ok 15909 -197: ok 15910 -197: ok 15911 -197: ok 15912 -197: ok 15913 -197: ok 15914 -197: ok 15915 -197: ok 15916 -197: ok 15917 -197: ok 15918 -197: ok 15919 -197: ok 15920 -197: ok 15921 -197: ok 15922 -197: ok 15923 -197: ok 15924 -197: ok 15925 -197: ok 15926 -197: ok 15927 -197: ok 15928 -197: ok 15929 -197: ok 15930 -197: ok 15931 -197: ok 15932 -197: ok 15933 -197: ok 15934 -197: ok 15935 -197: ok 15936 -197: ok 15937 -197: ok 15938 -197: ok 15939 -197: ok 15940 -197: ok 15941 -197: ok 15942 -197: ok 15943 -197: ok 15944 -197: ok 15945 -197: ok 15946 -197: ok 15947 -197: ok 15948 -197: ok 15949 -197: ok 15950 -197: ok 15951 -197: ok 15952 -197: ok 15953 -197: ok 15954 -197: ok 15955 -197: ok 15956 -197: ok 15957 -197: ok 15958 -197: ok 15959 -197: ok 15960 -197: ok 15961 -197: ok 15962 -197: ok 15963 -197: ok 15964 -197: ok 15965 -197: ok 15966 -197: ok 15967 -197: ok 15968 -197: ok 15969 -197: ok 15970 -197: ok 15971 -197: ok 15972 -197: ok 15973 -197: ok 15974 -197: ok 15975 -197: ok 15976 -197: ok 15977 -197: ok 15978 -197: ok 15979 -197: ok 15980 -197: ok 15981 -197: ok 15982 -197: ok 15983 -197: ok 15984 -197: ok 15985 -197: ok 15986 -197: ok 15987 -197: ok 15988 -197: ok 15989 -197: ok 15990 -197: ok 15991 -197: ok 15992 -197: ok 15993 -197: ok 15994 -197: ok 15995 -197: ok 15996 -197: ok 15997 -197: ok 15998 -197: ok 15999 -197: ok 16000 -197: # math: passed testEigenvectors -197: 1..16000 -197: # math: all tests are successful -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4av4_fvq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4av5_fyz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4avg_sl6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4avh_fk9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4avi_xns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4avj_j73.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4avv_ghe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4avx_itp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aw0_mjf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aw1_21o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aw2_22e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aw3_myv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4aw5_30k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4awg_ci3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4awi_aq2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4awk_ci1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ax9_n5n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4axa_rkd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4axb_fp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4axf_4my.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ayu_n8p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4az0_s61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4az3_s35.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4az7_log.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4azc_ngw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4azm_t4b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4azr_a9m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b05_32d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b0b_54f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b0c_c9h.sdf -186/229 Test #197: test_math_4 ...................... Passed 0.38 sec -test 198 - Start 198: test_mol_1 - -198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" -198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -198: Environment variables: -198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -198: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b0g_vek.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b0i_kbp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b0j_3mq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b1f_krh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b1i_a8p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b1j_a1r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b1r_itc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b2h_c3f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b2l_tr7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b33_1np.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b35_4me.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b3a_tac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b3d_5mi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b4l_1pe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6c_b5u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6e_10l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6f_20l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6l_9zp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6o_3dq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6q_bz5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b6s_2hn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b71_djl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b72_2fb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b73_4va.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b74_1lh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b76_pw1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b77_54m.sdf -179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b7d_qle.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b7p_9un.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b7t_cwt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b7z_q4q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b80_a36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b81_zn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b82_b3z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b83_b3v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b84_z5k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b85_b3w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b8l_a0p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b8u_ibk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b99_r4l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4b9d_ck7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bae_rwx.sdf -183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) -183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) -183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) -183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) -183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) -183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) -183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) -183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) -183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) -183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) -183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bal_hm6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bar_ikx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bb3_kka.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bb4_32w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bb5_hd2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bb6_hd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bbe_3o4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bbf_o19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bbg_v02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bbm_tc0.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bet_cdc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfp_swy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfs_zvs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bft_zvt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfu_zvu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfv_zvv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfw_zvw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfx_zvx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfy_zvy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bfz_zvz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bg1_ivl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bge_pyw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bgg_844.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bgi_i4i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bgk_rtk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bgm_dlt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bhf_mzt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bhg_c2t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bhi_ruj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bhn_bh9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bhw_01k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bhz_z0b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bi0_z0w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bi1_zo6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bi2_zo8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bib_ieo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bic_ie4.sdf -198: # Unit tests for OBMol -198: ok 1 -198: ok 2 -198: ok 3 -198: ok 4 -198: ok 5 -198: ok 6 -198: ok 7 -198: ok 8 -198: ok 9 -198: ok 10 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bid_ie8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bie_ie6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bis_8hq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bky_82b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bkz_1ws.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bli_gmk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4blj_70b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bm8_a6j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bmm_tu1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bn4_op2.sdf -198: ok 11 -198: ok 12 -198: ok 13 -198: ============================== -198: *** Open Babel Warning in GetSpacedFormula -198: Skipping unknown element with atomic number 200 -198: ok 14 -198: ok 15 0 -198: 1..15 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bn5_sr7.sdf -187/229 Test #198: test_mol_1 ....................... Passed 0.88 sec -test 199 - Start 199: test_pdbreadfile_1 - -199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" -199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -199: Environment variables: -199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -199: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bnf_pv4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bng_5pp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bnt_36e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bnu_9kq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bnv_q7u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bnx_o74.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bny_36i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bnz_8m5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo0_fxe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo1_nkh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo2_36k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo3_u98.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo4_36g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo5_wi4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo6_36p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo7_j2t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo8_34x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bo9_3x3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bpm_lvj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bqj_xkl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bqp_vmy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bqr_ibh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bqs_k2q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bqw_qnm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bqy_fnt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4br3_a4v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4br3_u85.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4brx_kgw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bs0_6nt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bs4_a64.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4btl_5gz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4btl_pe3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4btm_f8e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4btw_jw7.sdf -199: # Unit tests for OBMol -199: ok 1 -199: ok 2! -199: ok 3! -199: ok 4! -199: ok 5! -199: ok 6! -199: ok 7! -199: ok 8! -199: 1..6 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4btx_wf8.sdf -188/229 Test #199: test_pdbreadfile_1 ............... Passed 0.28 sec -test 200 - Start 200: test_pdbreadfile_2 - -200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" -200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -200: Environment variables: -200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -200: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bty_jwf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bu7_25f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bu8_27f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bu9_08c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bua_91f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bud_29f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bue_jqf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4buf_f36.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bui_w2e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bus_32f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4but_31f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4buu_f38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4buv_16i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4buw_f33.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4bux_f35.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c38_vup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c3a_q16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c3f_7kw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4e_4t9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4f_7ce.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4g_7pe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4g_7ro.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4i_x20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4j_x21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4r_yo5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4t_grx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4x_w9m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4y_7wi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c4z_w9l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c52_x0d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c5a_ds0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c5d_x0r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c5w_nm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c61_lmm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c62_xww.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c6l_fot.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c6z_tle.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c70_tlj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c71_7rd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c72_tlg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c73_tlh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c7b_bvb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c7j_4yq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c7k_dzl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c7t_5ri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c8k_bmr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c8r_6yt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c9f_gq2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c9f_gq4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c9x_vhs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ca4_kgm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ca6_3ef.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cao_m46.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cap_ml6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4caq_m68.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4car_m87.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4caw_p3u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cax_646.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cb5_93g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cb6_29r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cb7_41g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cbt_9f4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cby_kee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cc5_l5v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cc6_l5y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ccb_ofg.sdf -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 1) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ccu_awf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cd0_awj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cd3_8e9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ce1_7fk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ce2_bo5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ce3_l4v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cec_2ss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ced_9ns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cee_b0t.sdf -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 2) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 3) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 4) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 5) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 6) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 7) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 8) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 9) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 10) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 11) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 12) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 13) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 14) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 15) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 16) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 17) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 18) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 19) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 20) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 21) -200: ============================== -200: *** Open Babel Warning in parseAtomRecord -200: WARNING: Problems reading a PDB file -200: Problems reading a HETATM or ATOM record. -200: According to the PDB specification, -200: columns 77-78 should contain the element symbol of an atom. -200: but OpenBabel found ' ' (atom 22) -200: # Unit tests for OBMol -200: ok 1 -200: ok 2! -200: ok 3! -200: ok 4! -200: ok 5! -200: ok 6! -200: ok 7! -200: ok 8! -200: 1..6 -182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) -182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) -182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) -182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) -182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) -182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) -182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) -182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) -182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) -182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) -182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) -182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) -182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) -182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) -182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) -182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) -182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) -182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) -182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) -182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) -182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) -182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) -182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) -182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) -182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) -182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) -182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) -182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) -182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) -182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) -182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) -182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) -189/229 Test #200: test_pdbreadfile_2 ............... Passed 1.03 sec -test 201 - Start 201: test_pdbreadfile_3 - -201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" -201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -201: Environment variables: -201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -201: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cef_d0t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ceo_g0t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ceq_qch.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cer_vl4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ces_nfw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cf0_o5u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cf1_iy7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cf2_3gm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cf8_v7h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cf9_5ey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cfa_wop.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cfc_7nv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cfd_s8y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cfl_8dq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cfs_hqd.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ck3_k1t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ck8_lfd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ck9_lft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cka_lfs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ckr_di1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cku_p2f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cky_nd3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cl0_9py.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cl6_7sb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4clb_83t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4clz_4ds.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cmo_ypw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cmt_gwh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cmu_iv7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cn1_m1f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cn6_n9s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cnh_3u9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cnp_9c4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cod_kv1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4coh_t9h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cp3_rbt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cp5_eoi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cpe_luv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cpf_lh3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cpi_lh4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cpp_adm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cq5_tca.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cq6_t25.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cq7_whw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cq8_jbw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cq9_xbl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cqa_id6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cqe_cqe.sdf -201: # Unit tests for OBMol -201: ok 1 -201: ok 2! -201: ok 3! -201: ok 4! -201: ok 5! -201: ok 6! -201: ok 7! -201: ok 8! -201: 1..6 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cqg_ot5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cqj_efa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cqn_ila.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cr5_0tu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cr9_otw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cra_xj8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4crb_7p0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4crc_otm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4crd_otj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cre_mvn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4crg_j4x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4crl_c1i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cs4_axz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4csj_nn7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4css_cwx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cst_cwk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ct1_31s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ctb_kvc.sdf -190/229 Test #201: test_pdbreadfile_3 ............... Passed 0.82 sec -test 202 - Start 202: test_pdbreadfile_4 - -202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" -202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -202: Environment variables: -202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -202: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ctc_j99.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ctp_2ik.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ctr_s20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ctu_s42.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ctv_7s7.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cwt_ik9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cwv_hw8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cww_hw9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxu_62y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxw_6mk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxx_640.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxy_dgr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cyg_rrv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cys_sv7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d08_q2t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d09_788.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d0r_41i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d0s_9g4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d0w_vvq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d0x_953.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d17_iup.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d1a_i5h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d1s_bjg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2p_6z7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2s_dyk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2t_3i7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2v_45r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d2w_nf5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d30_eg8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d32_7f5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d34_e2z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d37_9hl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d38_l5z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d39_olw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3b_6j0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3i_1et.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3j_xfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3m_ivu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3n_sk6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3o_s97.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3t_rfq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d41_ja1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d43_9w7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d46_j47.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d4j_bki.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d4k_bke.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d4l_bks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d4m_bkv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d4v_kb8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d5h_9rm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d6z_pk9.sdf -181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 1) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 2) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 3) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 4) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 5) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 6) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 7) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 8) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 9) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 10) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 11) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 12) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 13) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 14) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 15) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 16) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 17) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 18) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 19) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 20) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 21) -202: ============================== -202: *** Open Babel Warning in parseAtomRecord -202: WARNING: Problems reading a PDB file -202: Problems reading a HETATM or ATOM record. -202: According to the PDB specification, -202: columns 77-78 should contain the element symbol of an atom. -202: but OpenBabel found ' ' (atom 22) -202: # Unit tests for OBMol -202: ok 1 -202: ok 2! -202: ok 3! -202: ok 4! -202: ok 5! -202: ok 6! -202: ok 7! -202: ok 8! -202: 1..6 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d76_j1j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d78_j9k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d7d_pkt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d7f_ixa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d7g_e6u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d7o_0gd.sdf -191/229 Test #202: test_pdbreadfile_4 ............... Passed 0.68 sec -test 203 - Start 203: test_phmodel_1 - -203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" -203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -203: Environment variables: -203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -203: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d8n_0hm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d8s_0hx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d96_5pa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d97_dsn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d9e_lcs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d9m_0jo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d9t_0jg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4da0_gng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4da5_0h7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4da6_ga2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4da8_bg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dae_6cr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dar_tbn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4daw_0h2.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N -180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) -180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) -180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) -180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) -180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) -180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) -180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) -180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) -180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) -180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) -180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) -180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) -180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) -180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) -180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) -180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) -180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) -180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) -180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) -180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) -180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) -180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) -180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) -180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) -180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) -180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) -180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) -180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) -180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) -180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) -180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) -180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) -180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) -180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) -180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) -180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) -180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) -180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dbn_0ja.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dbs_0hv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dbu_bt9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dbw_511.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dce_0jf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dcg_mg7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dch_4dc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dcx_l2d.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 7 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 18 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 29 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dcy_l2m.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 0 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 20 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 21 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 27 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddh_ms0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddk_0hn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddl_0jq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddm_0ho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddr_mmv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dea_nhi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4deb_nhj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ded_nhu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4deg_0jj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4deh_0jk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dei_0jl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4df4_0l3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4df8_0l4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfg_0jv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfj_0kl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfk_0l5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfl_0k0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfm_0l6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfn_0k1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfp_0l7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dgg_i76.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dgo_0jw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dgr_3lv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dh0_mr8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhf_0k6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhl_0k7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhm_0kb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhn_0kc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dho_y09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhp_y07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhq_y06.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhr_y04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhs_y03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dht_0kg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dhu_0kh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4di5_1ga.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4di5_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4di8_0gy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dig_mu2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dij_blf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dit_0kd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4djh_jdc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4djq_m86.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4djr_0kj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4djv_0km.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4djw_0kp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4djy_0kr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dk5_0ko.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dk7_0ks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dk8_0kt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dld_tzg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dlj_6rg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dlp_mse.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dm6_ttb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dmn_0l9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dnj_ann.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4do4_djn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dob_grc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dpd_dhf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dph_p65.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dq4_eic.sdf -203: # Asp -203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O -203: ok 1 -203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O -203: ok 2 -203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-] -203: ok 3 -203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] -203: ok 4 -203: # Glu -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drj_rap.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drk_i63.sdf -203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O -203: ok 5 -203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] -203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] -203: ok 6 -203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-] -203: ok 7 -203: # His -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drn_0mc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dro_0md.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drq_0os.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsa_d1c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsc_a8s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsy_0lo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsz_dc3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dt2_0lv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dtc_d5c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dtk_7li.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4duh_rli.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4duk_bzs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dv8_0lx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dvi_2iw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dvr_0ly.sdf -203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O -203: ok 8 -203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-] -203: ok 9 -203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-] -203: ok 10 -203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-] -203: ok 11 -203: # Lys -203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O -203: ok 12 -203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-] -203: ok 13 -203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-] -203: #pH = 13.0 : NC(CCCCN)C(=O)[O-] -203: ok 14 -203: # Tyr -203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O -203: ok 15 -203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-] -203: ok 16 -203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-] -203: ok 17 -203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] -203: ok 18 -203: # Arg -203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O -203: ok 19 -203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] -203: ok 20 -203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-] -203: ok 21 -203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-] -203: ok 22 -203: # Gly-Gly -203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O -203: ok 23 -203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-] -203: ok 24 -203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] -203: ok 25 -203: 1..25 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dw6_0mn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dx5_c14.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dx5_dd9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dx5_oct.sdf -61: 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Passed 1.26 sec -test 204 - Start 204: test_residue_1 - -204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" -204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -204: Environment variables: -204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -204: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dz0_aen.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dz7_d02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dz9_id4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dzy_wj1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4e1g_lnl.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ejh_0qa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ejn_0r4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ek1_cam.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ek9_ep4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ekg_0qj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eki_0qk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ekl_0rf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4elt_0r5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4elu_0r6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4elv_0r7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4em7_0ra.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4emr_mgp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4emv_0r9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4en4_gt0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4enh_fvx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4enx_z20.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eny_j19.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eo6_0s2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eo8_0s3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eox_0s5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ep9_0rd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eph_0rk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4epl_jai.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ept_0qw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4epv_0qx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4epw_0qv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4epx_0qr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4epy_0qy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eq1_pe5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eqc_xr1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eqe_kaa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eqg_a5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eqh_wsa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4equ_g6i.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eqz_aw0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4er0_aw1.sdf -204: # Unit tests for OBResidue -204: ok 1 -204: ok 2 -204: ok 3 -204: ok 4 # ALA -204: ok 5 # ARG -204: ok 6 # ASN -204: ok 7 # ASP -204: ok 8 # CYS -204: ok 9 # GLU -204: ok 10 # GLN -204: ok 11 # GLY -204: ok 12 # HIS -204: ok 13 # ILE -204: ok 14 # LEU -204: ok 15 # LYS -204: ok 16 # MET -204: ok 17 # PHE -204: ok 18 # PRO -204: ok 19 # SER -204: ok 20 # THR -204: ok 21 # TRP -204: ok 22 # TYR -204: ok 23 # VAL -204: ok 24 # A -204: ok 25 # C -204: ok 26 # G -204: ok 27 # T -204: ok 28 # U -204: ============================== -204: *** Open Babel Warning in ParseSmiles -204: Failed to kekulize aromatic SMILES -204: -204: ok 29 # found ligand, not residue c1ccccc1 -204: ok 30 # found ligand, not residue c1cccn[H]1 -204: ok 31 # found ligand, not residue CC(=O)CCN -204: ok 32 # ALA VAL -204: ok 33 # CYS LEU -204: 1..33 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4er6_aw2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4er7_aw3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ere_0r2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4erf_0r3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4erk_olo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4esi_0rb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eut_bx7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ew2_dxy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ew3_dxz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ewh_t77.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ewn_0vr.sdf -193/229 Test #204: test_residue_1 ................... Passed 1.11 sec -test 205 - Start 205: test_ringtest_1 - -205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" -205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -205: Environment variables: -205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -205: Test timeout computed to be: 1500 -205: # Testing ring perception... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ewq_mwl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ews_0rp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ews_pge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ey2_0rm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyb_0wo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyf_pnk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyj_n61.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyl_0rv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eym_0rx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyw_l0r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ez5_0rs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezj_0sc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezk_0sd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezl_0se.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f08_1rs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f0e_0ru.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f0x_0or.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f1l_0ry.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f1q_0rz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f1s_f1s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2a_0sf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2a_2ob.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2d_rb0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2p_2el.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f45_dn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f46_dvn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f4b_l39.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f4d_chd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f4p_0sb.sdf -183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) -183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) -183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) -183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) -183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) -183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) -183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) -183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) -183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) -183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) -183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) -183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) -183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f5y_c2e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f63_0s7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f64_0s8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f65_0s9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f6u_0sr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f6v_zym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f6w_0ss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f6x_zyl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f70_0st.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f7j_0su.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f7l_0so.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f7n_0sv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f7s_0sw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f7v_j1d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f7w_pn4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f8b_gd1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f8h_rke.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f8z_bl2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f92_san.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f9b_0sy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f9c_0sx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f9m_fcm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fa2_sb0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fa3_0sl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fa6_0ta.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fad_0tb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fal_0t0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fam_0sz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fap_ard.sdf -205: ok 1 # correct ring bond data -205: ok 2 # correct ring bond data -205: ok 3 # correct ring bond data -205: ok 4 # correct ring bond data -205: ok 5 # correct ring bond data -205: ok 6 # correct ring bond data -205: ok 7 # correct ring bond data -205: ok 8 # correct ring bond data -205: ok 9 # correct ring bond data -205: ok 10 # correct ring bond data -205: ok 11 # correct ring bond data -205: ok 12 # correct ring bond data -205: ok 13 # correct ring bond data -205: ok 14 # SSSR size matches reference -205: ok 15 # correct SSSR count -205: ok 16 # ring membership passed -205: ok 17 # correct SSSR count -205: ok 18 # ring membership passed -205: ok 19 # correct SSSR count -205: ok 20 # ring membership passed -205: ok 21 # correct SSSR count -205: ok 22 # ring membership passed -205: ok 23 # correct SSSR count -205: ok 24 # ring membership passed -205: ok 25 # correct SSSR count -205: ok 26 # ring membership passed -205: ok 27 # correct SSSR count -205: ok 28 # ring membership passed -205: ok 29 # correct SSSR count -205: ok 30 # ring membership passed -205: ok 31 # correct SSSR count -205: ok 32 # ring membership passed -205: ok 33 # correct SSSR count -205: ok 34 # ring membership passed -205: ok 35 # correct SSSR count -205: ok 36 # ring membership passed -205: ok 37 # correct SSSR count -205: ok 38 # ring membership passed -205: ok 39 # correct ring bond data -205: ok 40 # correct ring bond data -205: ok 41 # correct ring bond data -205: ok 42 # correct ring bond data -205: ok 43 # correct ring bond data -205: ok 44 # correct ring bond data -205: ok 45 # correct ring bond data -205: ok 46 # correct ring bond data -205: ok 47 # correct ring bond data -205: ok 48 # correct ring bond data -205: ok 49 # correct ring bond data -205: ok 50 # correct ring bond data -205: ok 51 # correct ring bond data -205: ok 52 # correct ring bond data -205: ok 53 # correct ring bond data -205: ok 54 # SSSR size matches reference -205: ok 55 # correct SSSR count -205: ok 56 # ring membership passed -205: ok 57 # correct SSSR count -205: ok 58 # ring membership passed -205: ok 59 # correct SSSR count -205: ok 60 # ring membership passed -205: ok 61 # correct SSSR count -205: ok 62 # ring membership passed -205: ok 63 # correct SSSR count -205: ok 64 # ring membership passed -205: ok 65 # correct SSSR count -205: ok 66 # ring membership passed -205: ok 67 # correct SSSR count -205: ok 68 # ring membership passed -205: ok 69 # correct SSSR count -205: ok 70 # ring membership passed -205: ok 71 # correct SSSR count -205: ok 72 # ring membership passed -205: ok 73 # correct SSSR count -205: ok 74 # ring membership passed -205: ok 75 # correct SSSR count -205: ok 76 # ring membership passed -205: ok 77 # correct SSSR count -205: ok 78 # ring membership passed -205: ok 79 # correct SSSR count -205: ok 80 # ring membership passed -205: ok 81 # correct SSSR count -205: ok 82 # ring membership passed -205: ok 83 # correct ring bond data -205: ok 84 # correct ring bond data -205: ok 85 # correct ring bond data -205: ok 86 # correct ring bond data -205: ok 87 # correct ring bond data -205: ok 88 # correct ring bond data -205: ok 89 # correct ring bond data -205: ok 90 # correct ring bond data -205: ok 91 # correct ring bond data -205: ok 92 # correct ring bond data -205: ok 93 # SSSR size matches reference -205: ok 94 # correct SSSR count -205: ok 95 # ring membership passed -205: ok 96 # correct SSSR count -205: ok 97 # ring membership passed -205: ok 98 # correct SSSR count -205: ok 99 # ring membership passed -205: ok 100 # correct SSSR count -205: ok 101 # ring membership passed -205: ok 102 # correct SSSR count -205: ok 103 # ring membership passed -205: ok 104 # correct SSSR count -205: ok 105 # ring membership passed -205: ok 106 # correct SSSR count -205: ok 107 # ring membership passed -205: ok 108 # correct SSSR count -205: ok 109 # ring membership passed -205: ok 110 # correct SSSR count -205: ok 111 # ring membership passed -205: ok 112 # correct SSSR count -205: ok 113 # ring membership passed -205: ok 114 # correct ring bond data -205: ok 115 # correct ring bond data -205: ok 116 # correct ring bond data -205: ok 117 # correct ring bond data -205: ok 118 # correct ring bond data -205: ok 119 # correct ring bond data -205: ok 120 # correct ring bond data -205: ok 121 # correct ring bond data -205: ok 122 # correct ring bond data -205: ok 123 # correct ring bond data -205: ok 124 # correct ring bond data -205: ok 125 # correct ring bond data -205: ok 126 # correct ring bond data -205: ok 127 # correct ring bond data -205: ok 128 # correct ring bond data -205: ok 129 # correct ring bond data -205: ok 130 # correct ring bond data -205: ok 131 # correct ring bond data -205: ok 132 # correct ring bond data -205: ok 133 # correct ring bond data -205: ok 134 # correct ring bond data -205: ok 135 # correct ring bond data -205: ok 136 # correct ring bond data -205: ok 137 # correct ring bond data -205: ok 138 # SSSR size matches reference -205: ok 139 # correct SSSR count -205: ok 140 # ring membership passed -205: ok 141 # correct SSSR count -205: ok 142 # ring membership passed -205: ok 143 # correct SSSR count -205: ok 144 # ring membership passed -205: ok 145 # correct SSSR count -205: ok 146 # ring membership passed -205: ok 147 # correct SSSR count -205: ok 148 # ring membership passed -205: ok 149 # correct SSSR count -205: ok 150 # ring membership passed -205: ok 151 # correct SSSR count -205: ok 152 # ring membership passed -205: ok 153 # correct SSSR count -205: ok 154 # ring membership passed -205: ok 155 # correct SSSR count -205: ok 156 # ring membership passed -205: ok 157 # correct SSSR count -205: ok 158 # ring membership passed -205: ok 159 # correct SSSR count -205: ok 160 # ring membership passed -205: ok 161 # correct SSSR count -205: ok 162 # ring membership passed -205: ok 163 # correct SSSR count -205: ok 164 # ring membership passed -205: ok 165 # correct SSSR count -205: ok 166 # ring membership passed -205: ok 167 # correct SSSR count -205: ok 168 # ring membership passed -205: ok 169 # correct SSSR count -205: ok 170 # ring membership passed -205: ok 171 # correct SSSR count -205: ok 172 # ring membership passed -205: ok 173 # correct SSSR count -205: ok 174 # ring membership passed -205: ok 175 # correct SSSR count -205: ok 176 # ring membership passed -205: ok 177 # correct SSSR count -205: ok 178 # ring membership passed -205: ok 179 # correct SSSR count -205: ok 180 # ring membership passed -205: ok 181 # correct SSSR count -205: ok 182 # ring membership passed -205: ok 183 # correct ring bond data -205: ok 184 # correct ring bond data -205: ok 185 # correct ring bond data -205: ok 186 # correct ring bond data -205: ok 187 # correct ring bond data -205: ok 188 # correct ring bond data -205: ok 189 # correct ring bond data -205: ok 190 # correct ring bond data -205: ok 191 # correct ring bond data -205: ok 192 # correct ring bond data -205: ok 193 # correct ring bond data -205: ok 194 # correct ring bond data -205: ok 195 # correct ring bond data -205: ok 196 # correct ring bond data -205: ok 197 # correct ring bond data -205: ok 198 # correct ring bond data -205: ok 199 # correct ring bond data -205: ok 200 # correct ring bond data -205: ok 201 # correct ring bond data -205: ok 202 # correct ring bond data -205: ok 203 # correct ring bond data -205: ok 204 # correct ring bond data -205: ok 205 # correct ring bond data -205: ok 206 # correct ring bond data -205: ok 207 # SSSR size matches reference -205: ok 208 # correct SSSR count -205: ok 209 # ring membership passed -205: ok 210 # correct SSSR count -205: ok 211 # ring membership passed -205: ok 212 # correct SSSR count -205: ok 213 # ring membership passed -205: ok 214 # correct SSSR count -205: ok 215 # ring membership passed -205: ok 216 # correct SSSR count -205: ok 217 # ring membership passed -205: ok 218 # correct SSSR count -205: ok 219 # ring membership passed -205: ok 220 # correct SSSR count -205: ok 221 # ring membership passed -205: ok 222 # correct SSSR count -205: ok 223 # ring membership passed -205: ok 224 # correct SSSR count -205: ok 225 # ring membership passed -205: ok 226 # correct SSSR count -205: ok 227 # ring membership passed -205: ok 228 # correct SSSR count -205: ok 229 # ring membership passed -205: ok 230 # correct SSSR count -205: ok 231 # ring membership passed -205: ok 232 # correct SSSR count -205: ok 233 # ring membership passed -205: ok 234 # correct SSSR count -205: ok 235 # ring membership passed -205: ok 236 # correct SSSR count -205: ok 237 # ring membership passed -205: ok 238 # correct SSSR count -205: ok 239 # ring membership passed -205: ok 240 # correct SSSR count -205: ok 241 # ring membership passed -205: ok 242 # correct SSSR count -205: ok 243 # ring membership passed -205: ok 244 # correct SSSR count -205: ok 245 # ring membership passed -205: ok 246 # correct SSSR count -205: ok 247 # ring membership passed -205: ok 248 # correct SSSR count -205: ok 249 # ring membership passed -205: ok 250 # correct SSSR count -205: ok 251 # ring membership passed -205: ok 252 # correct ring bond data -205: ok 253 # correct ring bond data -205: ok 254 # correct ring bond data -205: ok 255 # correct ring bond data -205: ok 256 # correct ring bond data -205: ok 257 # correct ring bond data -205: ok 258 # correct ring bond data -205: ok 259 # correct ring bond data -205: ok 260 # correct ring bond data -205: ok 261 # correct ring bond data -205: ok 262 # correct ring bond data -205: ok 263 # correct ring bond data -205: ok 264 # correct ring bond data -205: ok 265 # correct ring bond data -205: ok 266 # correct ring bond data -205: ok 267 # correct ring bond data -205: ok 268 # correct ring bond data -205: ok 269 # correct ring bond data -205: ok 270 # correct ring bond data -205: ok 271 # correct ring bond data -205: ok 272 # correct ring bond data -205: ok 273 # correct ring bond data -205: ok 274 # correct ring bond data -205: ok 275 # correct ring bond data -205: ok 276 # correct ring bond data -205: ok 277 # SSSR size matches reference -205: ok 278 # correct SSSR count -205: ok 279 # ring membership passed -205: ok 280 # correct SSSR count -205: ok 281 # ring membership passed -205: ok 282 # correct SSSR count -205: ok 283 # ring membership passed -205: ok 284 # correct SSSR count -205: ok 285 # ring membership passed -205: ok 286 # correct SSSR count -205: ok 287 # ring membership passed -205: ok 288 # correct SSSR count -205: ok 289 # ring membership passed -205: ok 290 # correct SSSR count -205: ok 291 # ring membership passed -205: ok 292 # correct SSSR count -205: ok 293 # ring membership passed -205: ok 294 # correct SSSR count -205: ok 295 # ring membership passed -205: ok 296 # correct SSSR count -205: ok 297 # ring membership passed -205: ok 298 # correct SSSR count -205: ok 299 # ring membership passed -205: ok 300 # correct SSSR count -205: ok 301 # ring membership passed -205: ok 302 # correct SSSR count -205: ok 303 # ring membership passed -205: ok 304 # correct SSSR count -205: ok 305 # ring membership passed -205: ok 306 # correct SSSR count -205: ok 307 # ring membership passed -205: ok 308 # correct SSSR count -205: ok 309 # ring membership passed -205: ok 310 # correct SSSR count -205: ok 311 # ring membership passed -205: ok 312 # correct SSSR count -205: ok 313 # ring membership passed -205: ok 314 # correct SSSR count -205: ok 315 # ring membership passed -205: ok 316 # correct SSSR count -205: ok 317 # ring membership passed -205: ok 318 # correct SSSR count -205: ok 319 # ring membership passed -205: ok 320 # correct SSSR count -205: ok 321 # ring membership passed -205: ok 322 # correct SSSR count -205: ok 323 # ring membership passed -205: ok 324 # correct ring bond data -205: ok 325 # correct ring bond data -205: ok 326 # correct ring bond data -205: ok 327 # correct ring bond data -205: ok 328 # correct ring bond data -205: ok 329 # correct ring bond data -205: ok 330 # correct ring bond data -205: ok 331 # SSSR size matches reference -205: ok 332 # correct SSSR count -205: ok 333 # ring membership passed -205: ok 334 # correct SSSR count -205: ok 335 # ring membership passed -205: ok 336 # correct SSSR count -205: ok 337 # ring membership passed -205: ok 338 # correct SSSR count -205: ok 339 # ring membership passed -205: ok 340 # correct SSSR count -205: ok 341 # ring membership passed -205: ok 342 # correct SSSR count -205: ok 343 # ring membership passed -205: ok 344 # correct SSSR count -205: ok 345 # ring membership passed -205: ok 346 # correct SSSR count -205: ok 347 # ring membership passed -205: ok 348 # correct ring bond data -205: ok 349 # correct ring bond data -205: ok 350 # correct ring bond data -205: ok 351 # correct ring bond data -205: ok 352 # correct ring bond data -205: ok 353 # correct ring bond data -205: ok 354 # correct ring bond data -205: ok 355 # correct ring bond data -205: ok 356 # correct ring bond data -205: ok 357 # correct ring bond data -205: ok 358 # correct ring bond data -205: ok 359 # correct ring bond data -205: ok 360 # correct ring bond data -205: ok 361 # correct ring bond data -205: ok 362 # correct ring bond data -205: ok 363 # correct ring bond data -205: ok 364 # correct ring bond data -205: ok 365 # correct ring bond data -205: ok 366 # correct ring bond data -205: ok 367 # correct ring bond data -205: ok 368 # correct ring bond data -205: ok 369 # correct ring bond data -205: ok 370 # correct ring bond data -205: ok 371 # SSSR size matches reference -205: ok 372 # correct SSSR count -205: ok 373 # ring membership passed -205: ok 374 # correct SSSR count -205: ok 375 # ring membership passed -205: ok 376 # correct SSSR count -205: ok 377 # ring membership passed -205: ok 378 # correct SSSR count -205: ok 379 # ring membership passed -205: ok 380 # correct SSSR count -205: ok 381 # ring membership passed -205: ok 382 # correct SSSR count -205: ok 383 # ring membership passed -205: ok 384 # correct SSSR count -205: ok 385 # ring membership passed -205: ok 386 # correct SSSR count -205: ok 387 # ring membership passed -205: ok 388 # correct SSSR count -205: ok 389 # ring membership passed -205: ok 390 # correct SSSR count -205: ok 391 # ring membership passed -205: ok 392 # correct SSSR count -205: ok 393 # ring membership passed -205: ok 394 # correct SSSR count -205: ok 395 # ring membership passed -205: ok 396 # correct SSSR count -205: ok 397 # ring membership passed -205: ok 398 # correct SSSR count -205: ok 399 # ring membership passed -205: ok 400 # correct SSSR count -205: ok 401 # ring membership passed -205: ok 402 # correct SSSR count -205: ok 403 # ring membership passed -205: ok 404 # correct SSSR count -205: ok 405 # ring membership passed -205: ok 406 # correct SSSR count -205: ok 407 # ring membership passed -205: ok 408 # correct SSSR count -205: ok 409 # ring membership passed -205: ok 410 # correct SSSR count -205: ok 411 # ring membership passed -205: ok 412 # correct SSSR count -205: ok 413 # ring membership passed -205: ok 414 # correct ring bond data -205: ok 415 # correct ring bond data -205: ok 416 # correct ring bond data -205: ok 417 # correct ring bond data -205: ok 418 # correct ring bond data -205: ok 419 # correct ring bond data -205: ok 420 # correct ring bond data -205: ok 421 # correct ring bond data -205: ok 422 # correct ring bond data -205: ok 423 # correct ring bond data -205: ok 424 # SSSR size matches reference -205: ok 425 # correct SSSR count -205: ok 426 # ring membership passed -205: ok 427 # correct SSSR count -205: ok 428 # ring membership passed -205: ok 429 # correct SSSR count -205: ok 430 # ring membership passed -205: ok 431 # correct SSSR count -205: ok 432 # ring membership passed -205: ok 433 # correct SSSR count -205: ok 434 # ring membership passed -205: ok 435 # correct SSSR count -205: ok 436 # ring membership passed -205: ok 437 # correct SSSR count -205: ok 438 # ring membership passed -205: ok 439 # correct SSSR count -205: ok 440 # ring membership passed -205: ok 441 # correct SSSR count -205: ok 442 # ring membership passed -205: ok 443 # correct SSSR count -205: ok 444 # ring membership passed -205: ok 445 # correct ring bond data -205: ok 446 # correct ring bond data -205: ok 447 # correct ring bond data -205: ok 448 # correct ring bond data -205: ok 449 # correct ring bond data -205: ok 450 # correct ring bond data -205: ok 451 # correct ring bond data -205: ok 452 # correct ring bond data -205: ok 453 # correct ring bond data -205: ok 454 # correct ring bond data -205: ok 455 # correct ring bond data -205: ok 456 # correct ring bond data -205: ok 457 # correct ring bond data -205: ok 458 # correct ring bond data -205: ok 459 # SSSR size matches reference -205: ok 460 # correct SSSR count -205: ok 461 # ring membership passed -205: ok 462 # correct SSSR count -205: ok 463 # ring membership passed -205: ok 464 # correct SSSR count -205: ok 465 # ring membership passed -205: ok 466 # correct SSSR count -205: ok 467 # ring membership passed -205: ok 468 # correct SSSR count -205: ok 469 # ring membership passed -205: ok 470 # correct SSSR count -205: ok 471 # ring membership passed -205: ok 472 # correct SSSR count -205: ok 473 # ring membership passed -205: ok 474 # correct SSSR count -205: ok 475 # ring membership passed -205: ok 476 # correct SSSR count -205: ok 477 # ring membership passed -205: ok 478 # correct SSSR count -205: ok 479 # ring membership passed -205: ok 480 # correct SSSR count -205: ok 481 # ring membership passed -205: ok 482 # correct SSSR count -205: ok 483 # ring membership passed -205: ok 484 # correct SSSR count -205: ok 485 # ring membership passed -205: ok 486 # correct ring bond data -205: ok 487 # correct ring bond data -205: ok 488 # correct ring bond data -205: ok 489 # correct ring bond data -205: ok 490 # correct ring bond data -205: ok 491 # correct ring bond data -205: ok 492 # correct ring bond data -205: ok 493 # correct ring bond data -205: ok 494 # correct ring bond data -205: ok 495 # correct ring bond data -205: ok 496 # correct ring bond data -205: ok 497 # correct ring bond data -205: ok 498 # correct ring bond data -205: ok 499 # correct ring bond data -205: ok 500 # correct ring bond data -205: ok 501 # correct ring bond data -205: ok 502 # SSSR size matches reference -205: ok 503 # correct SSSR count -205: ok 504 # ring membership passed -205: ok 505 # correct SSSR count -205: ok 506 # ring membership passed -205: ok 507 # correct SSSR count -205: ok 508 # ring membership passed -205: ok 509 # correct SSSR count -205: ok 510 # ring membership passed -205: ok 511 # correct SSSR count -205: ok 512 # ring membership passed -205: ok 513 # correct SSSR count -205: ok 514 # ring membership passed -205: ok 515 # correct SSSR count -205: ok 516 # ring membership passed -205: ok 517 # correct SSSR count -205: ok 518 # ring membership passed -205: ok 519 # correct SSSR count -205: ok 520 # ring membership passed -205: ok 521 # correct SSSR count -205: ok 522 # ring membership passed -205: ok 523 # correct SSSR count -205: ok 524 # ring membership passed -205: ok 525 # correct SSSR count -205: ok 526 # ring membership passed -205: ok 527 # correct SSSR count -205: ok 528 # ring membership passed -205: ok 529 # correct SSSR count -205: ok 530 # ring membership passed -205: ok 531 # correct SSSR count -205: ok 532 # ring membership passed -205: ok 533 # correct ring bond data -205: ok 534 # correct ring bond data -205: ok 535 # correct ring bond data -205: ok 536 # correct ring bond data -205: ok 537 # correct ring bond data -205: ok 538 # correct ring bond data -205: ok 539 # correct ring bond data -205: ok 540 # correct ring bond data -205: ok 541 # correct ring bond data -205: ok 542 # correct ring bond data -205: ok 543 # correct ring bond data -205: ok 544 # correct ring bond data -205: ok 545 # correct ring bond data -205: ok 546 # correct ring bond data -205: ok 547 # correct ring bond data -205: ok 548 # SSSR size matches reference -205: ok 549 # correct SSSR count -205: ok 550 # ring membership passed -205: ok 551 # correct SSSR count -205: ok 552 # ring membership passed -205: ok 553 # correct SSSR count -205: ok 554 # ring membership passed -205: ok 555 # correct SSSR count -205: ok 556 # ring membership passed -205: ok 557 # correct SSSR count -205: ok 558 # ring membership passed -205: ok 559 # correct SSSR count -205: ok 560 # ring membership passed -205: ok 561 # correct SSSR count -205: ok 562 # ring membership passed -205: ok 563 # correct SSSR count -205: ok 564 # ring membership passed -205: ok 565 # correct SSSR count -205: ok 566 # ring membership passed -205: ok 567 # correct SSSR count -205: ok 568 # ring membership passed -205: ok 569 # correct SSSR count -205: ok 570 # ring membership passed -205: ok 571 # correct SSSR count -205: ok 572 # ring membership passed -205: ok 573 # correct SSSR count -205: ok 574 # ring membership passed -205: ok 575 # correct SSSR count -205: ok 576 # ring membership passed -205: ok 577 # correct ring bond data -205: ok 578 # correct ring bond data -205: ok 579 # correct ring bond data -205: ok 580 # correct ring bond data -205: ok 581 # correct ring bond data -205: ok 582 # correct ring bond data -205: ok 583 # correct ring bond data -205: ok 584 # correct ring bond data -205: ok 585 # correct ring bond data -205: ok 586 # correct ring bond data -205: ok 587 # correct ring bond data -205: ok 588 # correct ring bond data -205: ok 589 # correct ring bond data -205: ok 590 # correct ring bond data -205: ok 591 # correct ring bond data -205: ok 592 # correct ring bond data -205: ok 593 # SSSR size matches reference -205: ok 594 # correct SSSR count -205: ok 595 # ring membership passed -205: ok 596 # correct SSSR count -205: ok 597 # ring membership passed -205: ok 598 # correct SSSR count -205: ok 599 # ring membership passed -205: ok 600 # correct SSSR count -205: ok 601 # ring membership passed -205: ok 602 # correct SSSR count -205: ok 603 # ring membership passed -205: ok 604 # correct SSSR count -205: ok 605 # ring membership passed -205: ok 606 # correct SSSR count -205: ok 607 # ring membership passed -205: ok 608 # correct SSSR count -205: ok 609 # ring membership passed -205: ok 610 # correct SSSR count -205: ok 611 # ring membership passed -205: ok 612 # correct SSSR count -205: ok 613 # ring membership passed -205: ok 614 # correct SSSR count -205: ok 615 # ring membership passed -205: ok 616 # correct SSSR count -205: ok 617 # ring membership passed -205: ok 618 # correct SSSR count -205: ok 619 # ring membership passed -205: ok 620 # correct SSSR count -205: ok 621 # ring membership passed -205: ok 622 # correct SSSR count -205: ok 623 # ring membership passed -205: ok 624 # correct ring bond data -205: ok 625 # correct ring bond data -205: ok 626 # correct ring bond data -205: ok 627 # correct ring bond data -205: ok 628 # correct ring bond data -205: ok 629 # correct ring bond data -205: ok 630 # correct ring bond data -205: ok 631 # correct ring bond data -205: ok 632 # correct ring bond data -205: ok 633 # correct ring bond data -205: ok 634 # correct ring bond data -205: ok 635 # correct ring bond data -205: ok 636 # correct ring bond data -205: ok 637 # correct ring bond data -205: ok 638 # correct ring bond data -205: ok 639 # correct ring bond data -205: ok 640 # correct ring bond data -205: ok 641 # SSSR size matches reference -205: ok 642 # correct SSSR count -205: ok 643 # ring membership passed -205: ok 644 # correct SSSR count -205: ok 645 # ring membership passed -205: ok 646 # correct SSSR count -205: ok 647 # ring membership passed -205: ok 648 # correct SSSR count -205: ok 649 # ring membership passed -205: ok 650 # correct SSSR count -205: ok 651 # ring membership passed -205: ok 652 # correct SSSR count -205: ok 653 # ring membership passed -205: ok 654 # correct SSSR count -205: ok 655 # ring membership passed -205: ok 656 # correct SSSR count -205: ok 657 # ring membership passed -205: ok 658 # correct SSSR count -205: ok 659 # ring membership passed -205: ok 660 # correct SSSR count -205: ok 661 # ring membership passed -205: ok 662 # correct SSSR count -205: ok 663 # ring membership passed -205: ok 664 # correct SSSR count -205: ok 665 # ring membership passed -205: ok 666 # correct SSSR count -205: ok 667 # ring membership passed -205: ok 668 # correct SSSR count -205: ok 669 # ring membership passed -205: ok 670 # correct SSSR count -205: ok 671 # ring membership passed -205: ok 672 # correct SSSR count -205: ok 673 # ring membership passed -205: ok 674 # correct ring bond data -205: ok 675 # correct ring bond data -205: ok 676 # correct ring bond data -205: ok 677 # correct ring bond data -205: ok 678 # correct ring bond data -205: ok 679 # correct ring bond data -205: ok 680 # correct ring bond data -205: ok 681 # correct ring bond data -205: ok 682 # correct ring bond data -205: ok 683 # correct ring bond data -205: ok 684 # correct ring bond data -205: ok 685 # correct ring bond data -205: ok 686 # correct ring bond data -205: ok 687 # correct ring bond data -205: ok 688 # correct ring bond data -205: ok 689 # correct ring bond data -205: ok 690 # correct ring bond data -205: ok 691 # correct ring bond data -205: ok 692 # correct ring bond data -205: ok 693 # SSSR size matches reference -205: ok 694 # correct SSSR count -205: ok 695 # ring membership passed -205: ok 696 # correct SSSR count -205: ok 697 # ring membership passed -205: ok 698 # correct SSSR count -205: ok 699 # ring membership passed -205: ok 700 # correct SSSR count -205: ok 701 # ring membership passed -205: ok 702 # correct SSSR count -205: ok 703 # ring membership passed -205: ok 704 # correct SSSR count -205: ok 705 # ring membership passed -205: ok 706 # correct SSSR count -205: ok 707 # ring membership passed -205: ok 708 # correct SSSR count -205: ok 709 # ring membership passed -205: ok 710 # correct SSSR count -205: ok 711 # ring membership passed -205: ok 712 # correct SSSR count -205: ok 713 # ring membership passed -205: ok 714 # correct SSSR count -205: ok 715 # ring membership passed -205: ok 716 # correct SSSR count -205: ok 717 # ring membership passed -205: ok 718 # correct SSSR count -205: ok 719 # ring membership passed -205: ok 720 # correct SSSR count -205: ok 721 # ring membership passed -205: ok 722 # correct SSSR count -205: ok 723 # ring membership passed -205: ok 724 # correct SSSR count -205: ok 725 # ring membership passed -205: ok 726 # correct SSSR count -205: ok 727 # ring membership passed -205: ok 728 # correct SSSR count -205: ok 729 # ring membership passed -205: ok 730 # correct ring bond data -205: ok 731 # correct ring bond data -205: ok 732 # correct ring bond data -205: ok 733 # correct ring bond data -205: ok 734 # correct ring bond data -205: ok 735 # correct ring bond data -205: ok 736 # correct ring bond data -205: ok 737 # correct ring bond data -205: ok 738 # correct ring bond data -205: ok 739 # correct ring bond data -205: ok 740 # correct ring bond data -205: ok 741 # correct ring bond data -205: ok 742 # correct ring bond data -205: ok 743 # correct ring bond data -205: ok 744 # correct ring bond data -205: ok 745 # correct ring bond data -205: ok 746 # SSSR size matches reference -205: ok 747 # correct SSSR count -205: ok 748 # ring membership passed -205: ok 749 # correct SSSR count -205: ok 750 # ring membership passed -205: ok 751 # correct SSSR count -205: ok 752 # ring membership passed -205: ok 753 # correct SSSR count -205: ok 754 # ring membership passed -205: ok 755 # correct SSSR count -205: ok 756 # ring membership passed -205: ok 757 # correct SSSR count -205: ok 758 # ring membership passed -205: ok 759 # correct SSSR count -205: ok 760 # ring membership passed -205: ok 761 # correct SSSR count -205: ok 762 # ring membership passed -205: ok 763 # correct SSSR count -205: ok 764 # ring membership passed -205: ok 765 # correct SSSR count -205: ok 766 # ring membership passed -205: ok 767 # correct SSSR count -205: ok 768 # ring membership passed -205: ok 769 # correct SSSR count -205: ok 770 # ring membership passed -205: ok 771 # correct SSSR count -205: ok 772 # ring membership passed -205: ok 773 # correct SSSR count -205: ok 774 # ring membership passed -205: ok 775 # correct SSSR count -205: ok 776 # ring membership passed -205: ok 777 # correct ring bond data -205: ok 778 # correct ring bond data -205: ok 779 # correct ring bond data -205: ok 780 # correct ring bond data -205: ok 781 # correct ring bond data -205: ok 782 # correct ring bond data -205: ok 783 # correct ring bond data -205: ok 784 # correct ring bond data -205: ok 785 # correct ring bond data -205: ok 786 # correct ring bond data -205: ok 787 # correct ring bond data -205: ok 788 # correct ring bond data -205: ok 789 # correct ring bond data -205: ok 790 # correct ring bond data -205: ok 791 # correct ring bond data -205: ok 792 # correct ring bond data -205: ok 793 # correct ring bond data -205: ok 794 # SSSR size matches reference -205: ok 795 # correct SSSR count -205: ok 796 # ring membership passed -205: ok 797 # correct SSSR count -205: ok 798 # ring membership passed -205: ok 799 # correct SSSR count -205: ok 800 # ring membership passed -205: ok 801 # correct SSSR count -205: ok 802 # ring membership passed -205: ok 803 # correct SSSR count -205: ok 804 # ring membership passed -205: ok 805 # correct SSSR count -205: ok 806 # ring membership passed -205: ok 807 # correct SSSR count -205: ok 808 # ring membership passed -205: ok 809 # correct SSSR count -205: ok 810 # ring membership passed -205: ok 811 # correct SSSR count -205: ok 812 # ring membership passed -205: ok 813 # correct SSSR count -205: ok 814 # ring membership passed -205: ok 815 # correct SSSR count -205: ok 816 # ring membership passed -205: ok 817 # correct SSSR count -205: ok 818 # ring membership passed -205: ok 819 # correct SSSR count -205: ok 820 # ring membership passed -205: ok 821 # correct SSSR count -205: ok 822 # ring membership passed -205: ok 823 # correct SSSR count -205: ok 824 # ring membership passed -205: ok 825 # correct SSSR count -205: ok 826 # ring membership passed -205: ok 827 # correct ring bond data -205: ok 828 # correct ring bond data -205: ok 829 # correct ring bond data -205: ok 830 # correct ring bond data -205: ok 831 # correct ring bond data -205: ok 832 # correct ring bond data -205: ok 833 # correct ring bond data -205: ok 834 # correct ring bond data -205: ok 835 # correct ring bond data -205: ok 836 # correct ring bond data -205: ok 837 # correct ring bond data -205: ok 838 # correct ring bond data -205: ok 839 # correct ring bond data -205: ok 840 # correct ring bond data -205: ok 841 # correct ring bond data -205: ok 842 # correct ring bond data -205: ok 843 # correct ring bond data -205: ok 844 # correct ring bond data -205: ok 845 # correct ring bond data -205: ok 846 # correct ring bond data -205: ok 847 # correct ring bond data -205: ok 848 # correct ring bond data -205: ok 849 # SSSR size matches reference -205: ok 850 # correct SSSR count -205: ok 851 # ring membership passed -205: ok 852 # correct SSSR count -205: ok 853 # ring membership passed -205: ok 854 # correct SSSR count -205: ok 855 # ring membership passed -205: ok 856 # correct SSSR count -205: ok 857 # ring membership passed -205: ok 858 # correct SSSR count -205: ok 859 # ring membership passed -205: ok 860 # correct SSSR count -205: ok 861 # ring membership passed -205: ok 862 # correct SSSR count -205: ok 863 # ring membership passed -205: ok 864 # correct SSSR count -205: ok 865 # ring membership passed -205: ok 866 # correct SSSR count -205: ok 867 # ring membership passed -205: ok 868 # correct SSSR count -205: ok 869 # ring membership passed -205: ok 870 # correct SSSR count -205: ok 871 # ring membership passed -205: ok 872 # correct SSSR count -205: ok 873 # ring membership passed -205: ok 874 # correct SSSR count -205: ok 875 # ring membership passed -205: ok 876 # correct SSSR count -205: ok 877 # ring membership passed -205: ok 878 # correct SSSR count -205: ok 879 # ring membership passed -205: ok 880 # correct SSSR count -205: ok 881 # ring membership passed -205: ok 882 # correct SSSR count -205: ok 883 # ring membership passed -205: ok 884 # correct SSSR count -205: ok 885 # ring membership passed -205: ok 886 # correct SSSR count -205: ok 887 # ring membership passed -205: ok 888 # correct SSSR count -205: ok 889 # ring membership passed -205: ok 890 # correct ring bond data -205: ok 891 # correct ring bond data -205: ok 892 # correct ring bond data -205: ok 893 # correct ring bond data -205: ok 894 # correct ring bond data -205: ok 895 # correct ring bond data -205: ok 896 # correct ring bond data -205: ok 897 # correct ring bond data -205: ok 898 # correct ring bond data -205: ok 899 # correct ring bond data -205: ok 900 # correct ring bond data -205: ok 901 # correct ring bond data -205: ok 902 # correct ring bond data -205: ok 903 # correct ring bond data -205: ok 904 # correct ring bond data -205: ok 905 # correct ring bond data -205: ok 906 # correct ring bond data -205: ok 907 # correct ring bond data -205: ok 908 # correct ring bond data -205: ok 909 # correct ring bond data -205: ok 910 # correct ring bond data -205: ok 911 # correct ring bond data -205: ok 912 # correct ring bond data -205: ok 913 # SSSR size matches reference -205: ok 914 # correct SSSR count -205: ok 915 # ring membership passed -205: ok 916 # correct SSSR count -205: ok 917 # ring membership passed -205: ok 918 # correct SSSR count -205: ok 919 # ring membership passed -205: ok 920 # correct SSSR count -205: ok 921 # ring membership passed -205: ok 922 # correct SSSR count -205: ok 923 # ring membership passed -205: ok 924 # correct SSSR count -205: ok 925 # ring membership passed -205: ok 926 # correct SSSR count -205: ok 927 # ring membership passed -205: ok 928 # correct SSSR count -205: ok 929 # ring membership passed -205: ok 930 # correct SSSR count -205: ok 931 # ring membership passed -205: ok 932 # correct SSSR count -205: ok 933 # ring membership passed -205: ok 934 # correct SSSR count -205: ok 935 # ring membership passed -205: ok 936 # correct SSSR count -205: ok 937 # ring membership passed -205: ok 938 # correct SSSR count -205: ok 939 # ring membership passed -205: ok 940 # correct SSSR count -205: ok 941 # ring membership passed -205: ok 942 # correct SSSR count -205: ok 943 # ring membership passed -205: ok 944 # correct SSSR count -205: ok 945 # ring membership passed -205: ok 946 # correct SSSR count -205: ok 947 # ring membership passed -205: ok 948 # correct SSSR count -205: ok 949 # ring membership passed -205: ok 950 # correct SSSR count -205: ok 951 # ring membership passed -205: ok 952 # correct SSSR count -205: ok 953 # ring membership passed -205: ok 954 # correct SSSR count -205: ok 955 # ring membership passed -205: ok 956 # correct ring bond data -205: ok 957 # correct ring bond data -205: ok 958 # correct ring bond data -205: ok 959 # correct ring bond data -205: ok 960 # correct ring bond data -205: ok 961 # correct ring bond data -205: ok 962 # correct ring bond data -205: ok 963 # correct ring bond data -205: ok 964 # correct ring bond data -205: ok 965 # correct ring bond data -205: ok 966 # correct ring bond data -205: ok 967 # correct ring bond data -205: ok 968 # correct ring bond data -205: ok 969 # correct ring bond data -205: ok 970 # correct ring bond data -205: ok 971 # correct ring bond data -205: ok 972 # correct ring bond data -205: ok 973 # correct ring bond data -205: ok 974 # correct ring bond data -205: ok 975 # correct ring bond data -205: ok 976 # correct ring bond data -205: ok 977 # correct ring bond data -205: ok 978 # correct ring bond data -205: ok 979 # SSSR size matches reference -205: ok 980 # correct SSSR count -205: ok 981 # ring membership passed -205: ok 982 # correct SSSR count -205: ok 983 # ring membership passed -205: ok 984 # correct SSSR count -205: ok 985 # ring membership passed -205: ok 986 # correct SSSR count -205: ok 987 # ring membership passed -205: ok 988 # correct SSSR count -205: ok 989 # ring membership passed -205: ok 990 # correct SSSR count -205: ok 991 # ring membership passed -205: ok 992 # correct SSSR count -205: ok 993 # ring membership passed -205: ok 994 # correct SSSR count -205: ok 995 # ring membership passed -205: ok 996 # correct SSSR count -205: ok 997 # ring membership passed -205: ok 998 # correct SSSR count -205: ok 999 # ring membership passed -205: ok 1000 # correct SSSR count -205: ok 1001 # ring membership passed -205: ok 1002 # correct SSSR count -205: ok 1003 # ring membership passed -205: ok 1004 # correct SSSR count -205: ok 1005 # ring membership passed -205: ok 1006 # correct SSSR count -205: ok 1007 # ring membership passed -205: ok 1008 # correct SSSR count -205: ok 1009 # ring membership passed -205: ok 1010 # correct SSSR count -205: ok 1011 # ring membership passed -205: ok 1012 # correct SSSR count -205: ok 1013 # ring membership passed -205: ok 1014 # correct SSSR count -205: ok 1015 # ring membership passed -205: ok 1016 # correct SSSR count -205: ok 1017 # ring membership passed -205: ok 1018 # correct SSSR count -205: ok 1019 # ring membership passed -205: ok 1020 # correct SSSR count -205: ok 1021 # ring membership passed -205: ok 1022 # correct ring bond data -205: ok 1023 # correct ring bond data -205: ok 1024 # correct ring bond data -205: ok 1025 # correct ring bond data -205: ok 1026 # correct ring bond data -205: ok 1027 # correct ring bond data -205: ok 1028 # correct ring bond data -205: ok 1029 # correct ring bond data -205: ok 1030 # correct ring bond data -205: ok 1031 # correct ring bond data -205: ok 1032 # correct ring bond data -205: ok 1033 # correct ring bond data -205: ok 1034 # correct ring bond data -205: ok 1035 # correct ring bond data -205: ok 1036 # correct ring bond data -205: ok 1037 # correct ring bond data -205: ok 1038 # correct ring bond data -205: ok 1039 # correct ring bond data -205: ok 1040 # correct ring bond data -205: ok 1041 # correct ring bond data -205: ok 1042 # correct ring bond data -205: ok 1043 # correct ring bond data -205: ok 1044 # correct ring bond data -205: ok 1045 # SSSR size matches reference -205: ok 1046 # correct SSSR count -205: ok 1047 # ring membership passed -205: ok 1048 # correct SSSR count -205: ok 1049 # ring membership passed -205: ok 1050 # correct SSSR count -205: ok 1051 # ring membership passed -205: ok 1052 # correct SSSR count -205: ok 1053 # ring membership passed -205: ok 1054 # correct SSSR count -205: ok 1055 # ring membership passed -205: ok 1056 # correct SSSR count -205: ok 1057 # ring membership passed -205: ok 1058 # correct SSSR count -205: ok 1059 # ring membership passed -205: ok 1060 # correct SSSR count -205: ok 1061 # ring membership passed -205: ok 1062 # correct SSSR count -205: ok 1063 # ring membership passed -205: ok 1064 # correct SSSR count -205: ok 1065 # ring membership passed -205: ok 1066 # correct SSSR count -205: ok 1067 # ring membership passed -205: ok 1068 # correct SSSR count -205: ok 1069 # ring membership passed -205: ok 1070 # correct SSSR count -205: ok 1071 # ring membership passed -205: ok 1072 # correct SSSR count -205: ok 1073 # ring membership passed -205: ok 1074 # correct SSSR count -205: ok 1075 # ring membership passed -205: ok 1076 # correct SSSR count -205: ok 1077 # ring membership passed -205: ok 1078 # correct SSSR count -205: ok 1079 # ring membership passed -205: ok 1080 # correct SSSR count -205: ok 1081 # ring membership passed -205: ok 1082 # correct SSSR count -205: ok 1083 # ring membership passed -205: ok 1084 # correct SSSR count -205: ok 1085 # ring membership passed -205: ok 1086 # correct SSSR count -205: ok 1087 # ring membership passed -205: ok 1088 # correct ring bond data -205: ok 1089 # correct ring bond data -205: ok 1090 # correct ring bond data -205: ok 1091 # correct ring bond data -205: ok 1092 # correct ring bond data -205: ok 1093 # correct ring bond data -205: ok 1094 # correct ring bond data -205: ok 1095 # correct ring bond data -205: ok 1096 # correct ring bond data -205: ok 1097 # correct ring bond data -205: ok 1098 # correct ring bond data -205: ok 1099 # correct ring bond data -205: ok 1100 # correct ring bond data -205: ok 1101 # correct ring bond data -205: ok 1102 # correct ring bond data -205: ok 1103 # correct ring bond data -205: ok 1104 # correct ring bond data -205: ok 1105 # correct ring bond data -205: ok 1106 # SSSR size matches reference -205: ok 1107 # correct SSSR count -205: ok 1108 # ring membership passed -205: ok 1109 # correct SSSR count -205: ok 1110 # ring membership passed -205: ok 1111 # correct SSSR count -205: ok 1112 # ring membership passed -205: ok 1113 # correct SSSR count -205: ok 1114 # ring membership passed -205: ok 1115 # correct SSSR count -205: ok 1116 # ring membership passed -205: ok 1117 # correct SSSR count -205: ok 1118 # ring membership passed -205: ok 1119 # correct SSSR count -205: ok 1120 # ring membership passed -205: ok 1121 # correct SSSR count -205: ok 1122 # ring membership passed -205: ok 1123 # correct SSSR count -205: ok 1124 # ring membership passed -205: ok 1125 # correct SSSR count -205: ok 1126 # ring membership passed -205: ok 1127 # correct SSSR count -205: ok 1128 # ring membership passed -205: ok 1129 # correct SSSR count -205: ok 1130 # ring membership passed -205: ok 1131 # correct SSSR count -205: ok 1132 # ring membership passed -205: ok 1133 # correct SSSR count -205: ok 1134 # ring membership passed -205: ok 1135 # correct SSSR count -205: ok 1136 # ring membership passed -205: ok 1137 # correct SSSR count -205: ok 1138 # ring membership passed -205: ok 1139 # correct ring bond data -205: ok 1140 # correct ring bond data -205: ok 1141 # correct ring bond data -205: ok 1142 # correct ring bond data -205: ok 1143 # correct ring bond data -205: ok 1144 # correct ring bond data -205: ok 1145 # correct ring bond data -205: ok 1146 # correct ring bond data -205: ok 1147 # correct ring bond data -205: ok 1148 # correct ring bond data -205: ok 1149 # correct ring bond data -205: ok 1150 # correct ring bond data -205: ok 1151 # correct ring bond data -205: ok 1152 # correct ring bond data -205: ok 1153 # correct ring bond data -205: ok 1154 # correct ring bond data -205: ok 1155 # correct ring bond data -205: ok 1156 # correct ring bond data -205: ok 1157 # correct ring bond data -205: ok 1158 # correct ring bond data -205: ok 1159 # SSSR size matches reference -205: ok 1160 # correct SSSR count -205: ok 1161 # ring membership passed -205: ok 1162 # correct SSSR count -205: ok 1163 # ring membership passed -205: ok 1164 # correct SSSR count -205: ok 1165 # ring membership passed -205: ok 1166 # correct SSSR count -205: ok 1167 # ring membership passed -205: ok 1168 # correct SSSR count -205: ok 1169 # ring membership passed -205: ok 1170 # correct SSSR count -205: ok 1171 # ring membership passed -205: ok 1172 # correct SSSR count -205: ok 1173 # ring membership passed -205: ok 1174 # correct SSSR count -205: ok 1175 # ring membership passed -205: ok 1176 # correct SSSR count -205: ok 1177 # ring membership passed -205: ok 1178 # correct SSSR count -205: ok 1179 # ring membership passed -205: ok 1180 # correct SSSR count -205: ok 1181 # ring membership passed -205: ok 1182 # correct SSSR count -205: ok 1183 # ring membership passed -205: ok 1184 # correct SSSR count -205: ok 1185 # ring membership passed -205: ok 1186 # correct SSSR count -205: ok 1187 # ring membership passed -205: ok 1188 # correct SSSR count -205: ok 1189 # ring membership passed -205: ok 1190 # correct SSSR count -205: ok 1191 # ring membership passed -205: ok 1192 # correct SSSR count -205: ok 1193 # ring membership passed -205: ok 1194 # correct SSSR count -205: ok 1195 # ring membership passed -205: ok 1196 # correct ring bond data -205: ok 1197 # correct ring bond data -205: ok 1198 # correct ring bond data -205: ok 1199 # correct ring bond data -205: ok 1200 # correct ring bond data -205: ok 1201 # correct ring bond data -205: ok 1202 # correct ring bond data -205: ok 1203 # correct ring bond data -205: ok 1204 # correct ring bond data -205: ok 1205 # correct ring bond data -205: ok 1206 # SSSR size matches reference -205: ok 1207 # correct SSSR count -205: ok 1208 # ring membership passed -205: ok 1209 # correct SSSR count -205: ok 1210 # ring membership passed -205: ok 1211 # correct SSSR count -205: ok 1212 # ring membership passed -205: ok 1213 # correct SSSR count -205: ok 1214 # ring membership passed -205: ok 1215 # correct SSSR count -205: ok 1216 # ring membership passed -205: ok 1217 # correct SSSR count -205: ok 1218 # ring membership passed -205: ok 1219 # correct SSSR count -205: ok 1220 # ring membership passed -205: ok 1221 # correct SSSR count -205: ok 1222 # ring membership passed -205: ok 1223 # correct SSSR count -205: ok 1224 # ring membership passed -205: ok 1225 # correct SSSR count -205: ok 1226 # ring membership passed -205: ok 1227 # correct SSSR count -205: ok 1228 # ring membership passed -205: ok 1229 # correct ring bond data -205: ok 1230 # correct ring bond data -205: ok 1231 # correct ring bond data -205: ok 1232 # correct ring bond data -205: ok 1233 # correct ring bond data -205: ok 1234 # correct ring bond data -205: ok 1235 # correct ring bond data -205: ok 1236 # correct ring bond data -205: ok 1237 # correct ring bond data -205: ok 1238 # correct ring bond data -205: ok 1239 # correct ring bond data -205: ok 1240 # correct ring bond data -205: ok 1241 # correct ring bond data -205: ok 1242 # correct ring bond data -205: ok 1243 # correct ring bond data -205: ok 1244 # correct ring bond data -205: ok 1245 # correct ring bond data -205: ok 1246 # correct ring bond data -205: ok 1247 # correct ring bond data -205: ok 1248 # correct ring bond data -205: ok 1249 # correct ring bond data -205: ok 1250 # correct ring bond data -205: ok 1251 # SSSR size matches reference -205: ok 1252 # correct SSSR count -205: ok 1253 # ring membership passed -205: ok 1254 # correct SSSR count -205: ok 1255 # ring membership passed -205: ok 1256 # correct SSSR count -205: ok 1257 # ring membership passed -205: ok 1258 # correct SSSR count -205: ok 1259 # ring membership passed -205: ok 1260 # correct SSSR count -205: ok 1261 # ring membership passed -205: ok 1262 # correct SSSR count -205: ok 1263 # ring membership passed -205: ok 1264 # correct SSSR count -205: ok 1265 # ring membership passed -205: ok 1266 # correct SSSR count -205: ok 1267 # ring membership passed -205: ok 1268 # correct SSSR count -205: ok 1269 # ring membership passed -205: ok 1270 # correct SSSR count -205: ok 1271 # ring membership passed -205: ok 1272 # correct SSSR count -205: ok 1273 # ring membership passed -205: ok 1274 # correct SSSR count -205: ok 1275 # ring membership passed -205: ok 1276 # correct SSSR count -205: ok 1277 # ring membership passed -205: ok 1278 # correct SSSR count -205: ok 1279 # ring membership passed -205: ok 1280 # correct SSSR count -205: ok 1281 # ring membership passed -205: ok 1282 # correct SSSR count -205: ok 1283 # ring membership passed -205: ok 1284 # correct SSSR count -205: ok 1285 # ring membership passed -205: ok 1286 # correct SSSR count -205: ok 1287 # ring membership passed -205: ok 1288 # correct SSSR count -205: ok 1289 # ring membership passed -205: ok 1290 # correct SSSR count -205: ok 1291 # ring membership passed -205: ok 1292 # correct ring bond data -205: ok 1293 # correct ring bond data -205: ok 1294 # correct ring bond data -205: ok 1295 # correct ring bond data -205: ok 1296 # correct ring bond data -205: ok 1297 # correct ring bond data -205: ok 1298 # correct ring bond data -205: ok 1299 # correct ring bond data -205: ok 1300 # correct ring bond data -205: ok 1301 # correct ring bond data -205: ok 1302 # correct ring bond data -205: ok 1303 # correct ring bond data -205: ok 1304 # correct ring bond data -205: ok 1305 # correct ring bond data -205: ok 1306 # SSSR size matches reference -205: ok 1307 # correct SSSR count -205: ok 1308 # ring membership passed -205: ok 1309 # correct SSSR count -205: ok 1310 # ring membership passed -205: ok 1311 # correct SSSR count -205: ok 1312 # ring membership passed -205: ok 1313 # correct SSSR count -205: ok 1314 # ring membership passed -205: ok 1315 # correct SSSR count -205: ok 1316 # ring membership passed -205: ok 1317 # correct SSSR count -205: ok 1318 # ring membership passed -205: ok 1319 # correct SSSR count -205: ok 1320 # ring membership passed -205: ok 1321 # correct SSSR count -205: ok 1322 # ring membership passed -205: ok 1323 # correct SSSR count -205: ok 1324 # ring membership passed -205: ok 1325 # correct SSSR count -205: ok 1326 # ring membership passed -205: ok 1327 # correct SSSR count -205: ok 1328 # ring membership passed -205: ok 1329 # correct SSSR count -205: ok 1330 # ring membership passed -205: ok 1331 # correct SSSR count -205: ok 1332 # ring membership passed -205: ok 1333 # correct ring bond data -205: ok 1334 # correct ring bond data -205: ok 1335 # correct ring bond data -205: ok 1336 # correct ring bond data -205: ok 1337 # correct ring bond data -205: ok 1338 # correct ring bond data -205: ok 1339 # correct ring bond data -205: ok 1340 # correct ring bond data -205: ok 1341 # correct ring bond data -205: ok 1342 # correct ring bond data -205: ok 1343 # correct ring bond data -205: ok 1344 # correct ring bond data -205: ok 1345 # correct ring bond data -205: ok 1346 # correct ring bond data -205: ok 1347 # correct ring bond data -205: ok 1348 # correct ring bond data -205: ok 1349 # correct ring bond data -205: ok 1350 # correct ring bond data -205: ok 1351 # correct ring bond data -205: ok 1352 # correct ring bond data -205: ok 1353 # correct ring bond data -205: ok 1354 # correct ring bond data -205: ok 1355 # correct ring bond data -205: ok 1356 # correct ring bond data -205: ok 1357 # SSSR size matches reference -205: ok 1358 # correct SSSR count -205: ok 1359 # ring membership passed -205: ok 1360 # correct SSSR count -205: ok 1361 # ring membership passed -205: ok 1362 # correct SSSR count -205: ok 1363 # ring membership passed -205: ok 1364 # correct SSSR count -205: ok 1365 # ring membership passed -205: ok 1366 # correct SSSR count -205: ok 1367 # ring membership passed -205: ok 1368 # correct SSSR count -205: ok 1369 # ring membership passed -205: ok 1370 # correct SSSR count -205: ok 1371 # ring membership passed -205: ok 1372 # correct SSSR count -205: ok 1373 # ring membership passed -205: ok 1374 # correct SSSR count -205: ok 1375 # ring membership passed -205: ok 1376 # correct SSSR count -205: ok 1377 # ring membership passed -205: ok 1378 # correct SSSR count -205: ok 1379 # ring membership passed -205: ok 1380 # correct SSSR count -205: ok 1381 # ring membership passed -205: ok 1382 # correct SSSR count -205: ok 1383 # ring membership passed -205: ok 1384 # correct SSSR count -205: ok 1385 # ring membership passed -205: ok 1386 # correct SSSR count -205: ok 1387 # ring membership passed -205: ok 1388 # correct SSSR count -205: ok 1389 # ring membership passed -205: ok 1390 # correct SSSR count -205: ok 1391 # ring membership passed -205: ok 1392 # correct SSSR count -205: ok 1393 # ring membership passed -205: ok 1394 # correct SSSR count -205: ok 1395 # ring membership passed -205: ok 1396 # correct SSSR count -205: ok 1397 # ring membership passed -205: ok 1398 # correct SSSR count -205: ok 1399 # ring membership passed -205: ok 1400 # correct SSSR count -205: ok 1401 # ring membership passed -205: ok 1402 # correct ring bond data -205: ok 1403 # correct ring bond data -205: ok 1404 # correct ring bond data -205: ok 1405 # correct ring bond data -205: ok 1406 # correct ring bond data -205: ok 1407 # correct ring bond data -205: ok 1408 # correct ring bond data -205: ok 1409 # correct ring bond data -205: ok 1410 # correct ring bond data -205: ok 1411 # correct ring bond data -205: ok 1412 # correct ring bond data -205: ok 1413 # correct ring bond data -205: ok 1414 # correct ring bond data -205: ok 1415 # correct ring bond data -205: ok 1416 # correct ring bond data -205: ok 1417 # correct ring bond data -205: ok 1418 # correct ring bond data -205: ok 1419 # SSSR size matches reference -205: ok 1420 # correct SSSR count -205: ok 1421 # ring membership passed -205: ok 1422 # correct SSSR count -205: ok 1423 # ring membership passed -205: ok 1424 # correct SSSR count -205: ok 1425 # ring membership passed -205: ok 1426 # correct SSSR count -205: ok 1427 # ring membership passed -205: ok 1428 # correct SSSR count -205: ok 1429 # ring membership passed -205: ok 1430 # correct SSSR count -205: ok 1431 # ring membership passed -205: ok 1432 # correct SSSR count -205: ok 1433 # ring membership passed -205: ok 1434 # correct SSSR count -205: ok 1435 # ring membership passed -205: ok 1436 # correct SSSR count -205: ok 1437 # ring membership passed -205: ok 1438 # correct SSSR count -205: ok 1439 # ring membership passed -205: ok 1440 # correct SSSR count -205: ok 1441 # ring membership passed -205: ok 1442 # correct SSSR count -205: ok 1443 # ring membership passed -205: ok 1444 # correct SSSR count -205: ok 1445 # ring membership passed -205: ok 1446 # correct SSSR count -205: ok 1447 # ring membership passed -205: ok 1448 # correct SSSR count -205: ok 1449 # ring membership passed -205: ok 1450 # correct SSSR count -205: ok 1451 # ring membership passed -205: ok 1452 # correct SSSR count -205: ok 1453 # ring membership passed -205: ok 1454 # correct ring bond data -205: ok 1455 # correct ring bond data -205: ok 1456 # correct ring bond data -205: ok 1457 # correct ring bond data -205: ok 1458 # correct ring bond data -205: ok 1459 # correct ring bond data -205: ok 1460 # correct ring bond data -205: ok 1461 # correct ring bond data -205: ok 1462 # correct ring bond data -205: ok 1463 # correct ring bond data -205: ok 1464 # correct ring bond data -205: ok 1465 # correct ring bond data -205: ok 1466 # correct ring bond data -205: ok 1467 # correct ring bond data -205: ok 1468 # correct ring bond data -205: ok 1469 # correct ring bond data -205: ok 1470 # SSSR size matches reference -205: ok 1471 # correct SSSR count -205: ok 1472 # ring membership passed -205: ok 1473 # correct SSSR count -205: ok 1474 # ring membership passed -205: ok 1475 # correct SSSR count -205: ok 1476 # ring membership passed -205: ok 1477 # correct SSSR count -205: ok 1478 # ring membership passed -205: ok 1479 # correct SSSR count -205: ok 1480 # ring membership passed -205: ok 1481 # correct SSSR count -205: ok 1482 # ring membership passed -205: ok 1483 # correct SSSR count -205: ok 1484 # ring membership passed -205: ok 1485 # correct SSSR count -205: ok 1486 # ring membership passed -205: ok 1487 # correct SSSR count -205: ok 1488 # ring membership passed -205: ok 1489 # correct SSSR count -205: ok 1490 # ring membership passed -205: ok 1491 # correct SSSR count -205: ok 1492 # ring membership passed -205: ok 1493 # correct SSSR count -205: ok 1494 # ring membership passed -205: ok 1495 # correct SSSR count -205: ok 1496 # ring membership passed -205: ok 1497 # correct SSSR count -205: ok 1498 # ring membership passed -205: ok 1499 # correct SSSR count -205: ok 1500 # ring membership passed -205: ok 1501 # correct ring bond data -205: ok 1502 # correct ring bond data -205: ok 1503 # correct ring bond data -205: ok 1504 # correct ring bond data -205: ok 1505 # correct ring bond data -205: ok 1506 # correct ring bond data -205: ok 1507 # correct ring bond data -205: ok 1508 # correct ring bond data -205: ok 1509 # correct ring bond data -205: ok 1510 # correct ring bond data -205: ok 1511 # correct ring bond data -205: ok 1512 # correct ring bond data -205: ok 1513 # correct ring bond data -205: ok 1514 # correct ring bond data -205: ok 1515 # correct ring bond data -205: ok 1516 # correct ring bond data -205: ok 1517 # correct ring bond data -205: ok 1518 # correct ring bond data -205: ok 1519 # correct ring bond data -205: ok 1520 # SSSR size matches reference -205: ok 1521 # correct SSSR count -205: ok 1522 # ring membership passed -205: ok 1523 # correct SSSR count -205: ok 1524 # ring membership passed -205: ok 1525 # correct SSSR count -205: ok 1526 # ring membership passed -205: ok 1527 # correct SSSR count -205: ok 1528 # ring membership passed -205: ok 1529 # correct SSSR count -205: ok 1530 # ring membership passed -205: ok 1531 # correct SSSR count -205: ok 1532 # ring membership passed -205: ok 1533 # correct SSSR count -205: ok 1534 # ring membership passed -205: ok 1535 # correct SSSR count -205: ok 1536 # ring membership passed -205: ok 1537 # correct SSSR count -205: ok 1538 # ring membership passed -205: ok 1539 # correct SSSR count -205: ok 1540 # ring membership passed -205: ok 1541 # correct SSSR count -205: ok 1542 # ring membership passed -205: ok 1543 # correct SSSR count -205: ok 1544 # ring membership passed -205: ok 1545 # correct SSSR count -205: ok 1546 # ring membership passed -205: ok 1547 # correct SSSR count -205: ok 1548 # ring membership passed -205: ok 1549 # correct SSSR count -205: ok 1550 # ring membership passed -205: ok 1551 # correct SSSR count -205: ok 1552 # ring membership passed -205: ok 1553 # correct SSSR count -205: ok 1554 # ring membership passed -205: ok 1555 # correct SSSR count -205: ok 1556 # ring membership passed -205: ok 1557 # correct ring bond data -205: ok 1558 # correct ring bond data -205: ok 1559 # correct ring bond data -205: ok 1560 # correct ring bond data -205: ok 1561 # correct ring bond data -205: ok 1562 # correct ring bond data -205: ok 1563 # correct ring bond data -205: ok 1564 # correct ring bond data -205: ok 1565 # correct ring bond data -205: ok 1566 # correct ring bond data -205: ok 1567 # correct ring bond data -205: ok 1568 # SSSR size matches reference -205: ok 1569 # correct SSSR count -205: ok 1570 # ring membership passed -205: ok 1571 # correct SSSR count -205: ok 1572 # ring membership passed -205: ok 1573 # correct SSSR count -205: ok 1574 # ring membership passed -205: ok 1575 # correct SSSR count -205: ok 1576 # ring membership passed -205: ok 1577 # correct SSSR count -205: ok 1578 # ring membership passed -205: ok 1579 # correct SSSR count -205: ok 1580 # ring membership passed -205: ok 1581 # correct SSSR count -205: ok 1582 # ring membership passed -205: ok 1583 # correct SSSR count -205: ok 1584 # ring membership passed -205: ok 1585 # correct SSSR count -205: ok 1586 # ring membership passed -205: ok 1587 # correct SSSR count -205: ok 1588 # ring membership passed -205: ok 1589 # correct SSSR count -205: ok 1590 # ring membership passed -205: ok 1591 # correct SSSR count -205: ok 1592 # ring membership passed -205: ok 1593 # correct ring bond data -205: ok 1594 # correct ring bond data -205: ok 1595 # correct ring bond data -205: ok 1596 # correct ring bond data -205: ok 1597 # correct ring bond data -205: ok 1598 # correct ring bond data -205: ok 1599 # correct ring bond data -205: ok 1600 # correct ring bond data -205: ok 1601 # correct ring bond data -205: ok 1602 # correct ring bond data -205: ok 1603 # correct ring bond data -205: ok 1604 # correct ring bond data -205: ok 1605 # correct ring bond data -205: ok 1606 # correct ring bond data -205: ok 1607 # correct ring bond data -205: ok 1608 # correct ring bond data -205: ok 1609 # correct ring bond data -205: ok 1610 # correct ring bond data -205: ok 1611 # correct ring bond data -205: ok 1612 # SSSR size matches reference -205: ok 1613 # correct SSSR count -205: ok 1614 # ring membership passed -205: ok 1615 # correct SSSR count -205: ok 1616 # ring membership passed -205: ok 1617 # correct SSSR count -205: ok 1618 # ring membership passed -205: ok 1619 # correct SSSR count -205: ok 1620 # ring membership passed -205: ok 1621 # correct SSSR count -205: ok 1622 # ring membership passed -205: ok 1623 # correct SSSR count -205: ok 1624 # ring membership passed -205: ok 1625 # correct SSSR count -205: ok 1626 # ring membership passed -205: ok 1627 # correct SSSR count -205: ok 1628 # ring membership passed -205: ok 1629 # correct SSSR count -205: ok 1630 # ring membership passed -205: ok 1631 # correct SSSR count -205: ok 1632 # ring membership passed -205: ok 1633 # correct SSSR count -205: ok 1634 # ring membership passed -205: ok 1635 # correct SSSR count -205: ok 1636 # ring membership passed -205: ok 1637 # correct SSSR count -205: ok 1638 # ring membership passed -205: ok 1639 # correct SSSR count -205: ok 1640 # ring membership passed -205: ok 1641 # correct SSSR count -205: ok 1642 # ring membership passed -205: ok 1643 # correct SSSR count -205: ok 1644 # ring membership passed -205: ok 1645 # correct SSSR count -205: ok 1646 # ring membership passed -205: ok 1647 # correct SSSR count -205: ok 1648 # ring membership passed -205: ok 1649 # correct SSSR count -205: ok 1650 # ring membership passed -205: ok 1651 # correct ring bond data -205: ok 1652 # correct ring bond data -205: ok 1653 # correct ring bond data -205: ok 1654 # correct ring bond data -205: ok 1655 # correct ring bond data -205: ok 1656 # correct ring bond data -205: ok 1657 # correct ring bond data -205: ok 1658 # correct ring bond data -205: ok 1659 # correct ring bond data -205: ok 1660 # correct ring bond data -205: ok 1661 # correct ring bond data -205: ok 1662 # correct ring bond data -205: ok 1663 # correct ring bond data -205: ok 1664 # correct ring bond data -205: ok 1665 # correct ring bond data -205: ok 1666 # correct ring bond data -205: ok 1667 # correct ring bond data -205: ok 1668 # correct ring bond data -205: ok 1669 # correct ring bond data -205: ok 1670 # SSSR size matches reference -205: ok 1671 # correct SSSR count -205: ok 1672 # ring membership passed -205: ok 1673 # correct SSSR count -205: ok 1674 # ring membership passed -205: ok 1675 # correct SSSR count -205: ok 1676 # ring membership passed -205: ok 1677 # correct SSSR count -205: ok 1678 # ring membership passed -205: ok 1679 # correct SSSR count -205: ok 1680 # ring membership passed -205: ok 1681 # correct SSSR count -205: ok 1682 # ring membership passed -205: ok 1683 # correct SSSR count -205: ok 1684 # ring membership passed -205: ok 1685 # correct SSSR count -205: ok 1686 # ring membership passed -205: ok 1687 # correct SSSR count -205: ok 1688 # ring membership passed -205: ok 1689 # correct SSSR count -205: ok 1690 # ring membership passed -205: ok 1691 # correct SSSR count -205: ok 1692 # ring membership passed -205: ok 1693 # correct SSSR count -205: ok 1694 # ring membership passed -205: ok 1695 # correct SSSR count -205: ok 1696 # ring membership passed -205: ok 1697 # correct SSSR count -205: ok 1698 # ring membership passed -205: ok 1699 # correct SSSR count -205: ok 1700 # ring membership passed -205: ok 1701 # correct SSSR count -205: ok 1702 # ring membership passed -205: ok 1703 # correct SSSR count -205: ok 1704 # ring membership passed -205: ok 1705 # correct SSSR count -205: ok 1706 # ring membership passed -205: ok 1707 # correct SSSR count -205: ok 1708 # ring membership passed -205: ok 1709 # correct ring bond data -205: ok 1710 # correct ring bond data -205: ok 1711 # correct ring bond data -205: ok 1712 # correct ring bond data -205: ok 1713 # correct ring bond data -205: ok 1714 # correct ring bond data -205: ok 1715 # correct ring bond data -205: ok 1716 # correct ring bond data -205: ok 1717 # correct ring bond data -205: ok 1718 # correct ring bond data -205: ok 1719 # correct ring bond data -205: ok 1720 # correct ring bond data -205: ok 1721 # correct ring bond data -205: ok 1722 # correct ring bond data -205: ok 1723 # correct ring bond data -205: ok 1724 # correct ring bond data -205: ok 1725 # correct ring bond data -205: ok 1726 # correct ring bond data -205: ok 1727 # correct ring bond data -205: ok 1728 # correct ring bond data -205: ok 1729 # correct ring bond data -205: ok 1730 # correct ring bond data -205: ok 1731 # correct ring bond data -205: ok 1732 # SSSR size matches reference -205: ok 1733 # correct SSSR count -205: ok 1734 # ring membership passed -205: ok 1735 # correct SSSR count -205: ok 1736 # ring membership passed -205: ok 1737 # correct SSSR count -205: ok 1738 # ring membership passed -205: ok 1739 # correct SSSR count -205: ok 1740 # ring membership passed -205: ok 1741 # correct SSSR count -205: ok 1742 # ring membership passed -205: ok 1743 # correct SSSR count -205: ok 1744 # ring membership passed -205: ok 1745 # correct SSSR count -205: ok 1746 # ring membership passed -205: ok 1747 # correct SSSR count -205: ok 1748 # ring membership passed -205: ok 1749 # correct SSSR count -205: ok 1750 # ring membership passed -205: ok 1751 # correct SSSR count -205: ok 1752 # ring membership passed -205: ok 1753 # correct SSSR count -205: ok 1754 # ring membership passed -205: ok 1755 # correct SSSR count -205: ok 1756 # ring membership passed -205: ok 1757 # correct SSSR count -205: ok 1758 # ring membership passed -205: ok 1759 # correct SSSR count -205: ok 1760 # ring membership passed -205: ok 1761 # correct SSSR count -205: ok 1762 # ring membership passed -205: ok 1763 # correct SSSR count -205: ok 1764 # ring membership passed -205: ok 1765 # correct SSSR count -205: ok 1766 # ring membership passed -205: ok 1767 # correct SSSR count -205: ok 1768 # ring membership passed -205: ok 1769 # correct SSSR count -205: ok 1770 # ring membership passed -205: ok 1771 # correct SSSR count -205: ok 1772 # ring membership passed -205: ok 1773 # correct SSSR count -205: ok 1774 # ring membership passed -205: ok 1775 # correct ring bond data -205: ok 1776 # correct ring bond data -205: ok 1777 # correct ring bond data -205: ok 1778 # correct ring bond data -205: ok 1779 # correct ring bond data -205: ok 1780 # correct ring bond data -205: ok 1781 # correct ring bond data -205: ok 1782 # correct ring bond data -205: ok 1783 # correct ring bond data -205: ok 1784 # correct ring bond data -205: ok 1785 # correct ring bond data -205: ok 1786 # correct ring bond data -205: ok 1787 # correct ring bond data -205: ok 1788 # correct ring bond data -205: ok 1789 # correct ring bond data -205: ok 1790 # correct ring bond data -205: ok 1791 # SSSR size matches reference -205: ok 1792 # correct SSSR count -205: ok 1793 # ring membership passed -205: ok 1794 # correct SSSR count -205: ok 1795 # ring membership passed -205: ok 1796 # correct SSSR count -205: ok 1797 # ring membership passed -205: ok 1798 # correct SSSR count -205: ok 1799 # ring membership passed -205: ok 1800 # correct SSSR count -205: ok 1801 # ring membership passed -205: ok 1802 # correct SSSR count -205: ok 1803 # ring membership passed -205: ok 1804 # correct SSSR count -205: ok 1805 # ring membership passed -205: ok 1806 # correct SSSR count -205: ok 1807 # ring membership passed -205: ok 1808 # correct SSSR count -205: ok 1809 # ring membership passed -205: ok 1810 # correct SSSR count -205: ok 1811 # ring membership passed -205: ok 1812 # correct SSSR count -205: ok 1813 # ring membership passed -205: ok 1814 # correct SSSR count -205: ok 1815 # ring membership passed -205: ok 1816 # correct SSSR count -205: ok 1817 # ring membership passed -205: ok 1818 # correct SSSR count -205: ok 1819 # ring membership passed -205: ok 1820 # correct SSSR count -205: ok 1821 # ring membership passed -205: ok 1822 # correct SSSR count -205: ok 1823 # ring membership passed -205: ok 1824 # correct ring bond data -205: ok 1825 # correct ring bond data -205: ok 1826 # correct ring bond data -205: ok 1827 # correct ring bond data -205: ok 1828 # correct ring bond data -205: ok 1829 # correct ring bond data -205: ok 1830 # correct ring bond data -205: ok 1831 # correct ring bond data -205: ok 1832 # correct ring bond data -205: ok 1833 # correct ring bond data -205: ok 1834 # correct ring bond data -205: ok 1835 # correct ring bond data -205: ok 1836 # correct ring bond data -205: ok 1837 # correct ring bond data -205: ok 1838 # correct ring bond data -205: ok 1839 # correct ring bond data -205: ok 1840 # SSSR size matches reference -205: ok 1841 # correct SSSR count -205: ok 1842 # ring membership passed -205: ok 1843 # correct SSSR count -205: ok 1844 # ring membership passed -205: ok 1845 # correct SSSR count -205: ok 1846 # ring membership passed -205: ok 1847 # correct SSSR count -205: ok 1848 # ring membership passed -205: ok 1849 # correct SSSR count -205: ok 1850 # ring membership passed -205: ok 1851 # correct SSSR count -205: ok 1852 # ring membership passed -205: ok 1853 # correct SSSR count -205: ok 1854 # ring membership passed -205: ok 1855 # correct SSSR count -205: ok 1856 # ring membership passed -205: ok 1857 # correct SSSR count -205: ok 1858 # ring membership passed -205: ok 1859 # correct SSSR count -205: ok 1860 # ring membership passed -205: ok 1861 # correct SSSR count -205: ok 1862 # ring membership passed -205: ok 1863 # correct SSSR count -205: ok 1864 # ring membership passed -205: ok 1865 # correct SSSR count -205: ok 1866 # ring membership passed -205: ok 1867 # correct SSSR count -205: ok 1868 # ring membership passed -205: ok 1869 # correct SSSR count -205: ok 1870 # ring membership passed -205: ok 1871 # correct SSSR count -205: ok 1872 # ring membership passed -205: ok 1873 # correct ring bond data -205: ok 1874 # correct ring bond data -205: ok 1875 # correct ring bond data -205: ok 1876 # correct ring bond data -205: ok 1877 # correct ring bond data -205: ok 1878 # correct ring bond data -205: ok 1879 # correct ring bond data -205: ok 1880 # correct ring bond data -205: ok 1881 # correct ring bond data -205: ok 1882 # correct ring bond data -205: ok 1883 # correct ring bond data -205: ok 1884 # correct ring bond data -205: ok 1885 # correct ring bond data -205: ok 1886 # correct ring bond data -205: ok 1887 # correct ring bond data -205: ok 1888 # correct ring bond data -205: ok 1889 # SSSR size matches reference -205: ok 1890 # correct SSSR count -205: ok 1891 # ring membership passed -205: ok 1892 # correct SSSR count -205: ok 1893 # ring membership passed -205: ok 1894 # correct SSSR count -205: ok 1895 # ring membership passed -205: ok 1896 # correct SSSR count -205: ok 1897 # ring membership passed -205: ok 1898 # correct SSSR count -205: ok 1899 # ring membership passed -205: ok 1900 # correct SSSR count -205: ok 1901 # ring membership passed -205: ok 1902 # correct SSSR count -205: ok 1903 # ring membership passed -205: ok 1904 # correct SSSR count -205: ok 1905 # ring membership passed -205: ok 1906 # correct SSSR count -205: ok 1907 # ring membership passed -205: ok 1908 # correct SSSR count -205: ok 1909 # ring membership passed -205: ok 1910 # correct SSSR count -205: ok 1911 # ring membership passed -205: ok 1912 # correct SSSR count -205: ok 1913 # ring membership passed -205: ok 1914 # correct SSSR count -205: ok 1915 # ring membership passed -205: ok 1916 # correct SSSR count -205: ok 1917 # ring membership passed -205: ok 1918 # correct SSSR count -205: ok 1919 # ring membership passed -205: ok 1920 # correct SSSR count -205: ok 1921 # ring membership passed -205: ok 1922 # correct ring bond data -205: ok 1923 # correct ring bond data -205: ok 1924 # correct ring bond data -205: ok 1925 # correct ring bond data -205: ok 1926 # correct ring bond data -205: ok 1927 # correct ring bond data -205: ok 1928 # correct ring bond data -205: ok 1929 # correct ring bond data -205: ok 1930 # correct ring bond data -205: ok 1931 # correct ring bond data -205: ok 1932 # correct ring bond data -205: ok 1933 # correct ring bond data -205: ok 1934 # correct ring bond data -205: ok 1935 # correct ring bond data -205: ok 1936 # correct ring bond data -205: ok 1937 # correct ring bond data -205: ok 1938 # SSSR size matches reference -205: ok 1939 # correct SSSR count -205: ok 1940 # ring membership passed -205: ok 1941 # correct SSSR count -205: ok 1942 # ring membership passed -205: ok 1943 # correct SSSR count -205: ok 1944 # ring membership passed -205: ok 1945 # correct SSSR count -205: ok 1946 # ring membership passed -205: ok 1947 # correct SSSR count -205: ok 1948 # ring membership passed -205: ok 1949 # correct SSSR count -205: ok 1950 # ring membership passed -205: ok 1951 # correct SSSR count -205: ok 1952 # ring membership passed -205: ok 1953 # correct SSSR count -205: ok 1954 # ring membership passed -205: ok 1955 # correct SSSR count -205: ok 1956 # ring membership passed -205: ok 1957 # correct SSSR count -205: ok 1958 # ring membership passed -205: ok 1959 # correct SSSR count -205: ok 1960 # ring membership passed -205: ok 1961 # correct SSSR count -205: ok 1962 # ring membership passed -205: ok 1963 # correct SSSR count -205: ok 1964 # ring membership passed -205: ok 1965 # correct SSSR count -205: ok 1966 # ring membership passed -205: ok 1967 # correct SSSR count -205: ok 1968 # ring membership passed -205: ok 1969 # correct SSSR count -205: ok 1970 # ring membership passed -205: ok 1971 # correct ring bond data -205: ok 1972 # correct ring bond data -205: ok 1973 # correct ring bond data -205: ok 1974 # correct ring bond data -205: ok 1975 # correct ring bond data -205: ok 1976 # correct ring bond data -205: ok 1977 # correct ring bond data -205: ok 1978 # correct ring bond data -205: ok 1979 # correct ring bond data -205: ok 1980 # correct ring bond data -205: ok 1981 # correct ring bond data -205: ok 1982 # correct ring bond data -205: ok 1983 # correct ring bond data -205: ok 1984 # correct ring bond data -205: ok 1985 # correct ring bond data -205: ok 1986 # correct ring bond data -205: ok 1987 # correct ring bond data -205: ok 1988 # correct ring bond data -205: ok 1989 # correct ring bond data -205: ok 1990 # SSSR size matches reference -205: ok 1991 # correct SSSR count -205: ok 1992 # ring membership passed -205: ok 1993 # correct SSSR count -205: ok 1994 # ring membership passed -205: ok 1995 # correct SSSR count -205: ok 1996 # ring membership passed -205: ok 1997 # correct SSSR count -205: ok 1998 # ring membership passed -205: ok 1999 # correct SSSR count -205: ok 2000 # ring membership passed -205: ok 2001 # correct SSSR count -205: ok 2002 # ring membership passed -205: ok 2003 # correct SSSR count -205: ok 2004 # ring membership passed -205: ok 2005 # correct SSSR count -205: ok 2006 # ring membership passed -205: ok 2007 # correct SSSR count -205: ok 2008 # ring membership passed -205: ok 2009 # correct SSSR count -205: ok 2010 # ring membership passed -205: ok 2011 # correct SSSR count -205: ok 2012 # ring membership passed -205: ok 2013 # correct SSSR count -205: ok 2014 # ring membership passed -205: ok 2015 # correct SSSR count -205: ok 2016 # ring membership passed -205: ok 2017 # correct SSSR count -205: ok 2018 # ring membership passed -205: ok 2019 # correct SSSR count -205: ok 2020 # ring membership passed -205: ok 2021 # correct SSSR count -205: ok 2022 # ring membership passed -205: ok 2023 # correct SSSR count -205: ok 2024 # ring membership passed -205: ok 2025 # correct SSSR count -205: ok 2026 # ring membership passed -205: ok 2027 # correct ring bond data -205: ok 2028 # correct ring bond data -205: ok 2029 # correct ring bond data -205: ok 2030 # correct ring bond data -205: ok 2031 # correct ring bond data -205: ok 2032 # correct ring bond data -205: ok 2033 # correct ring bond data -205: ok 2034 # correct ring bond data -205: ok 2035 # correct ring bond data -205: ok 2036 # correct ring bond data -205: ok 2037 # correct ring bond data -205: ok 2038 # correct ring bond data -205: ok 2039 # correct ring bond data -205: ok 2040 # correct ring bond data -205: ok 2041 # correct ring bond data -205: ok 2042 # correct ring bond data -205: ok 2043 # correct ring bond data -205: ok 2044 # correct ring bond data -205: ok 2045 # correct ring bond data -205: ok 2046 # SSSR size matches reference -205: ok 2047 # correct SSSR count -205: ok 2048 # ring membership passed -205: ok 2049 # correct SSSR count -205: ok 2050 # ring membership passed -205: ok 2051 # correct SSSR count -205: ok 2052 # ring membership passed -205: ok 2053 # correct SSSR count -205: ok 2054 # ring membership passed -205: ok 2055 # correct SSSR count -205: ok 2056 # ring membership passed -205: ok 2057 # correct SSSR count -205: ok 2058 # ring membership passed -205: ok 2059 # correct SSSR count -205: ok 2060 # ring membership passed -205: ok 2061 # correct SSSR count -205: ok 2062 # ring membership passed -205: ok 2063 # correct SSSR count -205: ok 2064 # ring membership passed -205: ok 2065 # correct SSSR count -205: ok 2066 # ring membership passed -205: ok 2067 # correct SSSR count -205: ok 2068 # ring membership passed -205: ok 2069 # correct SSSR count -205: ok 2070 # ring membership passed -205: ok 2071 # correct SSSR count -205: ok 2072 # ring membership passed -205: ok 2073 # correct SSSR count -205: ok 2074 # ring membership passed -205: ok 2075 # correct SSSR count -205: ok 2076 # ring membership passed -205: ok 2077 # correct SSSR count -205: ok 2078 # ring membership passed -205: ok 2079 # correct SSSR count -205: ok 2080 # ring membership passed -205: ok 2081 # correct ring bond data -205: ok 2082 # correct ring bond data -205: ok 2083 # correct ring bond data -205: ok 2084 # correct ring bond data -205: ok 2085 # correct ring bond data -205: ok 2086 # correct ring bond data -205: ok 2087 # correct ring bond data -205: ok 2088 # correct ring bond data -205: ok 2089 # correct ring bond data -205: ok 2090 # correct ring bond data -205: ok 2091 # correct ring bond data -205: ok 2092 # correct ring bond data -205: ok 2093 # correct ring bond data -205: ok 2094 # correct ring bond data -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fc0_0t2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fcb_0t7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fcd_0t6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fce_gp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fcf_tau.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fci_gpa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fcr_0tm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fdo_0t5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fe6_0tq.sdf -205: ok 2095 # correct ring bond data -205: ok 2096 # correct ring bond data -205: ok 2097 # correct ring bond data -205: ok 2098 # correct ring bond data -205: ok 2099 # correct ring bond data -205: ok 2100 # correct ring bond data -205: ok 2101 # correct ring bond data -205: ok 2102 # correct ring bond data -205: ok 2103 # correct ring bond data -205: ok 2104 # correct ring bond data -205: ok 2105 # correct ring bond data -205: ok 2106 # correct ring bond data -205: ok 2107 # correct ring bond data -205: ok 2108 # SSSR size matches reference -205: ok 2109 # correct SSSR count -205: ok 2110 # ring membership passed -205: ok 2111 # correct SSSR count -205: ok 2112 # ring membership passed -205: ok 2113 # correct SSSR count -205: ok 2114 # ring membership passed -205: ok 2115 # correct SSSR count -205: ok 2116 # ring membership passed -205: ok 2117 # correct SSSR count -205: ok 2118 # ring membership passed -205: ok 2119 # correct SSSR count -205: ok 2120 # ring membership passed -205: ok 2121 # correct SSSR count -205: ok 2122 # ring membership passed -205: ok 2123 # correct SSSR count -205: ok 2124 # ring membership passed -205: ok 2125 # correct SSSR count -205: ok 2126 # ring membership passed -205: ok 2127 # correct SSSR count -205: ok 2128 # ring membership passed -205: ok 2129 # correct SSSR count -205: ok 2130 # ring membership passed -205: ok 2131 # correct SSSR count -205: ok 2132 # ring membership passed -205: ok 2133 # correct SSSR count -205: ok 2134 # ring membership passed -205: ok 2135 # correct SSSR count -205: ok 2136 # ring membership passed -205: ok 2137 # correct SSSR count -205: ok 2138 # ring membership passed -205: ok 2139 # correct SSSR count -205: ok 2140 # ring membership passed -205: ok 2141 # correct SSSR count -205: ok 2142 # ring membership passed -205: ok 2143 # correct SSSR count -205: ok 2144 # ring membership passed -205: ok 2145 # correct SSSR count -205: ok 2146 # ring membership passed -205: ok 2147 # correct SSSR count -205: ok 2148 # ring membership passed -205: ok 2149 # correct SSSR count -205: ok 2150 # ring membership passed -205: ok 2151 # correct SSSR count -205: ok 2152 # ring membership passed -205: ok 2153 # correct SSSR count -205: ok 2154 # ring membership passed -205: ok 2155 # correct SSSR count -205: ok 2156 # ring membership passed -205: ok 2157 # correct SSSR count -205: ok 2158 # ring membership passed -205: ok 2159 # correct SSSR count -205: ok 2160 # ring membership passed -205: ok 2161 # correct ring bond data -205: ok 2162 # correct ring bond data -205: ok 2163 # correct ring bond data -205: ok 2164 # correct ring bond data -205: ok 2165 # correct ring bond data -205: ok 2166 # correct ring bond data -205: ok 2167 # correct ring bond data -205: ok 2168 # correct ring bond data -205: ok 2169 # correct ring bond data -205: ok 2170 # correct ring bond data -205: ok 2171 # correct ring bond data -205: ok 2172 # correct ring bond data -205: ok 2173 # correct ring bond data -205: ok 2174 # correct ring bond data -205: ok 2175 # correct ring bond data -205: ok 2176 # correct ring bond data -205: ok 2177 # correct ring bond data -205: ok 2178 # correct ring bond data -205: ok 2179 # correct ring bond data -205: ok 2180 # correct ring bond data -205: ok 2181 # SSSR size matches reference -205: ok 2182 # correct SSSR count -205: ok 2183 # ring membership passed -205: ok 2184 # correct SSSR count -205: ok 2185 # ring membership passed -205: ok 2186 # correct SSSR count -205: ok 2187 # ring membership passed -205: ok 2188 # correct SSSR count -205: ok 2189 # ring membership passed -205: ok 2190 # correct SSSR count -205: ok 2191 # ring membership passed -205: ok 2192 # correct SSSR count -205: ok 2193 # ring membership passed -205: ok 2194 # correct SSSR count -205: ok 2195 # ring membership passed -205: ok 2196 # correct SSSR count -205: ok 2197 # ring membership passed -205: ok 2198 # correct SSSR count -205: ok 2199 # ring membership passed -205: ok 2200 # correct SSSR count -205: ok 2201 # ring membership passed -205: ok 2202 # correct SSSR count -205: ok 2203 # ring membership passed -205: ok 2204 # correct SSSR count -205: ok 2205 # ring membership passed -205: ok 2206 # correct SSSR count -205: ok 2207 # ring membership passed -205: ok 2208 # correct SSSR count -205: ok 2209 # ring membership passed -205: ok 2210 # correct SSSR count -205: ok 2211 # ring membership passed -205: ok 2212 # correct SSSR count -205: ok 2213 # ring membership passed -205: ok 2214 # correct SSSR count -205: ok 2215 # ring membership passed -205: ok 2216 # correct SSSR count -205: ok 2217 # ring membership passed -205: ok 2218 # correct SSSR count -205: ok 2219 # ring membership passed -205: ok 2220 # correct ring bond data -205: ok 2221 # correct ring bond data -205: ok 2222 # correct ring bond data -205: ok 2223 # correct ring bond data -205: ok 2224 # correct ring bond data -205: ok 2225 # correct ring bond data -205: ok 2226 # correct ring bond data -205: ok 2227 # correct ring bond data -205: ok 2228 # correct ring bond data -205: ok 2229 # correct ring bond data -205: ok 2230 # correct ring bond data -205: ok 2231 # correct ring bond data -205: ok 2232 # correct ring bond data -205: ok 2233 # correct ring bond data -205: ok 2234 # correct ring bond data -205: ok 2235 # correct ring bond data -205: ok 2236 # correct ring bond data -205: ok 2237 # correct ring bond data -205: ok 2238 # correct ring bond data -205: ok 2239 # correct ring bond data -205: ok 2240 # SSSR size matches reference -205: ok 2241 # correct SSSR count -205: ok 2242 # ring membership passed -205: ok 2243 # correct SSSR count -205: ok 2244 # ring membership passed -205: ok 2245 # correct SSSR count -205: ok 2246 # ring membership passed -205: ok 2247 # correct SSSR count -205: ok 2248 # ring membership passed -205: ok 2249 # correct SSSR count -205: ok 2250 # ring membership passed -205: ok 2251 # correct SSSR count -205: ok 2252 # ring membership passed -205: ok 2253 # correct SSSR count -205: ok 2254 # ring membership passed -205: ok 2255 # correct SSSR count -205: ok 2256 # ring membership passed -205: ok 2257 # correct SSSR count -205: ok 2258 # ring membership passed -205: ok 2259 # correct SSSR count -205: ok 2260 # ring membership passed -205: ok 2261 # correct SSSR count -205: ok 2262 # ring membership passed -205: ok 2263 # correct SSSR count -205: ok 2264 # ring membership passed -205: ok 2265 # correct SSSR count -205: ok 2266 # ring membership passed -205: ok 2267 # correct SSSR count -205: ok 2268 # ring membership passed -205: ok 2269 # correct SSSR count -205: ok 2270 # ring membership passed -205: ok 2271 # correct SSSR count -205: ok 2272 # ring membership passed -205: ok 2273 # correct SSSR count -205: ok 2274 # ring membership passed -205: ok 2275 # correct SSSR count -205: ok 2276 # ring membership passed -205: ok 2277 # correct SSSR count -205: ok 2278 # ring membership passed -205: ok 2279 # correct ring bond data -205: ok 2280 # correct ring bond data -205: ok 2281 # correct ring bond data -205: ok 2282 # correct ring bond data -205: ok 2283 # correct ring bond data -205: ok 2284 # correct ring bond data -205: ok 2285 # correct ring bond data -205: ok 2286 # correct ring bond data -205: ok 2287 # correct ring bond data -205: ok 2288 # correct ring bond data -205: ok 2289 # correct ring bond data -205: ok 2290 # correct ring bond data -205: ok 2291 # correct ring bond data -205: ok 2292 # correct ring bond data -205: ok 2293 # correct ring bond data -205: ok 2294 # correct ring bond data -205: ok 2295 # correct ring bond data -205: ok 2296 # correct ring bond data -205: ok 2297 # correct ring bond data -205: ok 2298 # SSSR size matches reference -205: ok 2299 # correct SSSR count -205: ok 2300 # ring membership passed -205: ok 2301 # correct SSSR count -205: ok 2302 # ring membership passed -205: ok 2303 # correct SSSR count -205: ok 2304 # ring membership passed -205: ok 2305 # correct SSSR count -205: ok 2306 # ring membership passed -205: ok 2307 # correct SSSR count -205: ok 2308 # ring membership passed -205: ok 2309 # correct SSSR count -205: ok 2310 # ring membership passed -205: ok 2311 # correct SSSR count -205: ok 2312 # ring membership passed -205: ok 2313 # correct SSSR count -205: ok 2314 # ring membership passed -205: ok 2315 # correct SSSR count -205: ok 2316 # ring membership passed -205: ok 2317 # correct SSSR count -205: ok 2318 # ring membership passed -205: ok 2319 # correct SSSR count -205: ok 2320 # ring membership passed -205: ok 2321 # correct SSSR count -205: ok 2322 # ring membership passed -205: ok 2323 # correct SSSR count -205: ok 2324 # ring membership passed -205: ok 2325 # correct SSSR count -205: ok 2326 # ring membership passed -205: ok 2327 # correct SSSR count -205: ok 2328 # ring membership passed -205: ok 2329 # correct SSSR count -205: ok 2330 # ring membership passed -205: ok 2331 # correct SSSR count -205: ok 2332 # ring membership passed -205: ok 2333 # correct SSSR count -205: ok 2334 # ring membership passed -205: ok 2335 # correct ring bond data -205: ok 2336 # correct ring bond data -205: ok 2337 # correct ring bond data -205: ok 2338 # correct ring bond data -205: ok 2339 # correct ring bond data -205: ok 2340 # correct ring bond data -205: ok 2341 # correct ring bond data -205: ok 2342 # correct ring bond data -205: ok 2343 # correct ring bond data -205: ok 2344 # correct ring bond data -205: ok 2345 # correct ring bond data -205: ok 2346 # correct ring bond data -205: ok 2347 # correct ring bond data -205: ok 2348 # correct ring bond data -205: ok 2349 # correct ring bond data -205: ok 2350 # correct ring bond data -205: ok 2351 # SSSR size matches reference -205: ok 2352 # correct SSSR count -205: ok 2353 # ring membership passed -205: ok 2354 # correct SSSR count -205: ok 2355 # ring membership passed -205: ok 2356 # correct SSSR count -205: ok 2357 # ring membership passed -205: ok 2358 # correct SSSR count -205: ok 2359 # ring membership passed -205: ok 2360 # correct SSSR count -205: ok 2361 # ring membership passed -205: ok 2362 # correct SSSR count -205: ok 2363 # ring membership passed -205: ok 2364 # correct SSSR count -205: ok 2365 # ring membership passed -205: ok 2366 # correct SSSR count -205: ok 2367 # ring membership passed -205: ok 2368 # correct SSSR count -205: ok 2369 # ring membership passed -205: ok 2370 # correct SSSR count -205: ok 2371 # ring membership passed -205: ok 2372 # correct SSSR count -205: ok 2373 # ring membership passed -205: ok 2374 # correct SSSR count -205: ok 2375 # ring membership passed -205: ok 2376 # correct SSSR count -205: ok 2377 # ring membership passed -205: ok 2378 # correct SSSR count -205: ok 2379 # ring membership passed -205: ok 2380 # correct SSSR count -205: ok 2381 # ring membership passed -205: ok 2382 # correct ring bond data -205: ok 2383 # correct ring bond data -205: ok 2384 # correct ring bond data -205: ok 2385 # correct ring bond data -205: ok 2386 # correct ring bond data -205: ok 2387 # correct ring bond data -205: ok 2388 # correct ring bond data -205: ok 2389 # correct ring bond data -205: ok 2390 # correct ring bond data -205: ok 2391 # correct ring bond data -205: ok 2392 # correct ring bond data -205: ok 2393 # correct ring bond data -205: ok 2394 # correct ring bond data -205: ok 2395 # correct ring bond data -205: ok 2396 # correct ring bond data -205: ok 2397 # correct ring bond data -205: ok 2398 # SSSR size matches reference -205: ok 2399 # correct SSSR count -205: ok 2400 # ring membership passed -205: ok 2401 # correct SSSR count -205: ok 2402 # ring membership passed -205: ok 2403 # correct SSSR count -205: ok 2404 # ring membership passed -205: ok 2405 # correct SSSR count -205: ok 2406 # ring membership passed -205: ok 2407 # correct SSSR count -205: ok 2408 # ring membership passed -205: ok 2409 # correct SSSR count -205: ok 2410 # ring membership passed -205: ok 2411 # correct SSSR count -205: ok 2412 # ring membership passed -205: ok 2413 # correct SSSR count -205: ok 2414 # ring membership passed -205: ok 2415 # correct SSSR count -205: ok 2416 # ring membership passed -205: ok 2417 # correct SSSR count -205: ok 2418 # ring membership passed -205: ok 2419 # correct SSSR count -205: ok 2420 # ring membership passed -205: ok 2421 # correct SSSR count -205: ok 2422 # ring membership passed -205: ok 2423 # correct SSSR count -205: ok 2424 # ring membership passed -205: ok 2425 # correct SSSR count -205: ok 2426 # ring membership passed -205: ok 2427 # correct SSSR count -205: ok 2428 # ring membership passed -205: ok 2429 # correct ring bond data -205: ok 2430 # correct ring bond data -205: ok 2431 # correct ring bond data -205: ok 2432 # correct ring bond data -205: ok 2433 # correct ring bond data -205: ok 2434 # correct ring bond data -205: ok 2435 # correct ring bond data -205: ok 2436 # correct ring bond data -205: ok 2437 # correct ring bond data -205: ok 2438 # correct ring bond data -205: ok 2439 # correct ring bond data -205: ok 2440 # correct ring bond data -205: ok 2441 # correct ring bond data -205: ok 2442 # correct ring bond data -205: ok 2443 # correct ring bond data -205: ok 2444 # correct ring bond data -205: ok 2445 # correct ring bond data -205: ok 2446 # correct ring bond data -205: ok 2447 # correct ring bond data -205: ok 2448 # SSSR size matches reference -205: ok 2449 # correct SSSR count -205: ok 2450 # ring membership passed -205: ok 2451 # correct SSSR count -205: ok 2452 # ring membership passed -205: ok 2453 # correct SSSR count -205: ok 2454 # ring membership passed -205: ok 2455 # correct SSSR count -205: ok 2456 # ring membership passed -205: ok 2457 # correct SSSR count -205: ok 2458 # ring membership passed -205: ok 2459 # correct SSSR count -205: ok 2460 # ring membership passed -205: ok 2461 # correct SSSR count -205: ok 2462 # ring membership passed -205: ok 2463 # correct SSSR count -205: ok 2464 # ring membership passed -205: ok 2465 # correct SSSR count -205: ok 2466 # ring membership passed -205: ok 2467 # correct SSSR count -205: ok 2468 # ring membership passed -205: ok 2469 # correct SSSR count -205: ok 2470 # ring membership passed -205: ok 2471 # correct SSSR count -205: ok 2472 # ring membership passed -205: ok 2473 # correct SSSR count -205: ok 2474 # ring membership passed -205: ok 2475 # correct SSSR count -205: ok 2476 # ring membership passed -205: ok 2477 # correct SSSR count -205: ok 2478 # ring membership passed -205: ok 2479 # correct SSSR count -205: ok 2480 # ring membership passed -205: ok 2481 # correct SSSR count -205: ok 2482 # ring membership passed -205: ok 2483 # correct SSSR count -205: ok 2484 # ring membership passed -205: ok 2485 # correct ring bond data -205: ok 2486 # correct ring bond data -205: ok 2487 # correct ring bond data -205: ok 2488 # correct ring bond data -205: ok 2489 # correct ring bond data -205: ok 2490 # correct ring bond data -205: ok 2491 # correct ring bond data -205: ok 2492 # correct ring bond data -205: ok 2493 # correct ring bond data -205: ok 2494 # correct ring bond data -205: ok 2495 # correct ring bond data -205: ok 2496 # correct ring bond data -205: ok 2497 # correct ring bond data -205: ok 2498 # correct ring bond data -205: ok 2499 # correct ring bond data -205: ok 2500 # correct ring bond data -205: ok 2501 # correct ring bond data -205: ok 2502 # correct ring bond data -205: ok 2503 # correct ring bond data -205: ok 2504 # correct ring bond data -205: ok 2505 # SSSR size matches reference -205: ok 2506 # correct SSSR count -205: ok 2507 # ring membership passed -205: ok 2508 # correct SSSR count -205: ok 2509 # ring membership passed -205: ok 2510 # correct SSSR count -205: ok 2511 # ring membership passed -205: ok 2512 # correct SSSR count -205: ok 2513 # ring membership passed -205: ok 2514 # correct SSSR count -205: ok 2515 # ring membership passed -205: ok 2516 # correct SSSR count -205: ok 2517 # ring membership passed -205: ok 2518 # correct SSSR count -205: ok 2519 # ring membership passed -205: ok 2520 # correct SSSR count -205: ok 2521 # ring membership passed -205: ok 2522 # correct SSSR count -205: ok 2523 # ring membership passed -205: ok 2524 # correct SSSR count -205: ok 2525 # ring membership passed -205: ok 2526 # correct SSSR count -205: ok 2527 # ring membership passed -205: ok 2528 # correct SSSR count -205: ok 2529 # ring membership passed -205: ok 2530 # correct SSSR count -205: ok 2531 # ring membership passed -205: ok 2532 # correct SSSR count -205: ok 2533 # ring membership passed -205: ok 2534 # correct SSSR count -205: ok 2535 # ring membership passed -205: ok 2536 # correct SSSR count -205: ok 2537 # ring membership passed -205: ok 2538 # correct SSSR count -205: ok 2539 # ring membership passed -205: ok 2540 # correct SSSR count -205: ok 2541 # ring membership passed -205: ok 2542 # correct SSSR count -205: ok 2543 # ring membership passed -205: ok 2544 # correct SSSR count -205: ok 2545 # ring membership passed -205: ok 2546 # correct ring bond data -205: ok 2547 # correct ring bond data -205: ok 2548 # correct ring bond data -205: ok 2549 # correct ring bond data -205: ok 2550 # correct ring bond data -205: ok 2551 # correct ring bond data -205: ok 2552 # correct ring bond data -205: ok 2553 # correct ring bond data -205: ok 2554 # correct ring bond data -205: ok 2555 # correct ring bond data -205: ok 2556 # correct ring bond data -205: ok 2557 # correct ring bond data -205: ok 2558 # correct ring bond data -205: ok 2559 # correct ring bond data -205: ok 2560 # correct ring bond data -205: ok 2561 # SSSR size matches reference -205: ok 2562 # correct SSSR count -205: ok 2563 # ring membership passed -205: ok 2564 # correct SSSR count -205: ok 2565 # ring membership passed -205: ok 2566 # correct SSSR count -205: ok 2567 # ring membership passed -205: ok 2568 # correct SSSR count -205: ok 2569 # ring membership passed -205: ok 2570 # correct SSSR count -205: ok 2571 # ring membership passed -205: ok 2572 # correct SSSR count -205: ok 2573 # ring membership passed -205: ok 2574 # correct SSSR count -205: ok 2575 # ring membership passed -205: ok 2576 # correct SSSR count -205: ok 2577 # ring membership passed -205: ok 2578 # correct SSSR count -205: ok 2579 # ring membership passed -205: ok 2580 # correct SSSR count -205: ok 2581 # ring membership passed -205: ok 2582 # correct SSSR count -205: ok 2583 # ring membership passed -205: ok 2584 # correct SSSR count -205: ok 2585 # ring membership passed -205: ok 2586 # correct SSSR count -205: ok 2587 # ring membership passed -205: ok 2588 # correct SSSR count -205: ok 2589 # ring membership passed -205: ok 2590 # correct ring bond data -205: ok 2591 # correct ring bond data -205: ok 2592 # correct ring bond data -205: ok 2593 # correct ring bond data -205: ok 2594 # correct ring bond data -205: ok 2595 # correct ring bond data -205: ok 2596 # correct ring bond data -205: ok 2597 # correct ring bond data -205: ok 2598 # correct ring bond data -205: ok 2599 # correct ring bond data -205: ok 2600 # correct ring bond data -205: ok 2601 # correct ring bond data -205: ok 2602 # correct ring bond data -205: ok 2603 # correct ring bond data -205: ok 2604 # correct ring bond data -205: ok 2605 # correct ring bond data -205: ok 2606 # correct ring bond data -205: ok 2607 # correct ring bond data -205: ok 2608 # correct ring bond data -205: ok 2609 # correct ring bond data -205: ok 2610 # correct ring bond data -205: ok 2611 # correct ring bond data -205: ok 2612 # SSSR size matches reference -205: ok 2613 # correct SSSR count -205: ok 2614 # ring membership passed -205: ok 2615 # correct SSSR count -205: ok 2616 # ring membership passed -205: ok 2617 # correct SSSR count -205: ok 2618 # ring membership passed -205: ok 2619 # correct SSSR count -205: ok 2620 # ring membership passed -205: ok 2621 # correct SSSR count -205: ok 2622 # ring membership passed -205: ok 2623 # correct SSSR count -205: ok 2624 # ring membership passed -205: ok 2625 # correct SSSR count -205: ok 2626 # ring membership passed -205: ok 2627 # correct SSSR count -205: ok 2628 # ring membership passed -205: ok 2629 # correct SSSR count -205: ok 2630 # ring membership passed -205: ok 2631 # correct SSSR count -205: ok 2632 # ring membership passed -205: ok 2633 # correct SSSR count -205: ok 2634 # ring membership passed -205: ok 2635 # correct SSSR count -205: ok 2636 # ring membership passed -205: ok 2637 # correct SSSR count -205: ok 2638 # ring membership passed -205: ok 2639 # correct SSSR count -205: ok 2640 # ring membership passed -205: ok 2641 # correct SSSR count -205: ok 2642 # ring membership passed -205: ok 2643 # correct SSSR count -205: ok 2644 # ring membership passed -205: ok 2645 # correct SSSR count -205: ok 2646 # ring membership passed -205: ok 2647 # correct SSSR count -205: ok 2648 # ring membership passed -205: ok 2649 # correct SSSR count -205: ok 2650 # ring membership passed -205: ok 2651 # correct SSSR count -205: ok 2652 # ring membership passed -205: ok 2653 # correct ring bond data -205: ok 2654 # correct ring bond data -205: ok 2655 # correct ring bond data -205: ok 2656 # correct ring bond data -205: ok 2657 # correct ring bond data -205: ok 2658 # correct ring bond data -205: ok 2659 # correct ring bond data -205: ok 2660 # correct ring bond data -205: ok 2661 # correct ring bond data -205: ok 2662 # correct ring bond data -205: ok 2663 # correct ring bond data -205: ok 2664 # correct ring bond data -205: ok 2665 # correct ring bond data -205: ok 2666 # correct ring bond data -205: ok 2667 # correct ring bond data -205: ok 2668 # correct ring bond data -205: ok 2669 # correct ring bond data -205: ok 2670 # correct ring bond data -205: ok 2671 # correct ring bond data -205: ok 2672 # correct ring bond data -205: ok 2673 # correct ring bond data -205: ok 2674 # correct ring bond data -205: ok 2675 # SSSR size matches reference -205: ok 2676 # correct SSSR count -205: ok 2677 # ring membership passed -205: ok 2678 # correct SSSR count -205: ok 2679 # ring membership passed -205: ok 2680 # correct SSSR count -205: ok 2681 # ring membership passed -205: ok 2682 # correct SSSR count -205: ok 2683 # ring membership passed -205: ok 2684 # correct SSSR count -205: ok 2685 # ring membership passed -205: ok 2686 # correct SSSR count -205: ok 2687 # ring membership passed -205: ok 2688 # correct SSSR count -205: ok 2689 # ring membership passed -205: ok 2690 # correct SSSR count -205: ok 2691 # ring membership passed -205: ok 2692 # correct SSSR count -205: ok 2693 # ring membership passed -205: ok 2694 # correct SSSR count -205: ok 2695 # ring membership passed -205: ok 2696 # correct SSSR count -205: ok 2697 # ring membership passed -205: ok 2698 # correct SSSR count -205: ok 2699 # ring membership passed -205: ok 2700 # correct SSSR count -205: ok 2701 # ring membership passed -205: ok 2702 # correct SSSR count -205: ok 2703 # ring membership passed -205: ok 2704 # correct SSSR count -205: ok 2705 # ring membership passed -205: ok 2706 # correct SSSR count -205: ok 2707 # ring membership passed -205: ok 2708 # correct SSSR count -205: ok 2709 # ring membership passed -205: ok 2710 # correct SSSR count -205: ok 2711 # ring membership passed -205: ok 2712 # correct SSSR count -205: ok 2713 # ring membership passed -205: ok 2714 # correct SSSR count -205: ok 2715 # ring membership passed -205: ok 2716 # correct ring bond data -205: ok 2717 # correct ring bond data -205: ok 2718 # correct ring bond data -205: ok 2719 # correct ring bond data -205: ok 2720 # correct ring bond data -205: ok 2721 # correct ring bond data -205: ok 2722 # correct ring bond data -205: ok 2723 # correct ring bond data -205: ok 2724 # correct ring bond data -205: ok 2725 # correct ring bond data -205: ok 2726 # correct ring bond data -205: ok 2727 # correct ring bond data -205: ok 2728 # correct ring bond data -205: ok 2729 # correct ring bond data -205: ok 2730 # correct ring bond data -205: ok 2731 # correct ring bond data -205: ok 2732 # SSSR size matches reference -205: ok 2733 # correct SSSR count -205: ok 2734 # ring membership passed -205: ok 2735 # correct SSSR count -205: ok 2736 # ring membership passed -205: ok 2737 # correct SSSR count -205: ok 2738 # ring membership passed -205: ok 2739 # correct SSSR count -205: ok 2740 # ring membership passed -205: ok 2741 # correct SSSR count -205: ok 2742 # ring membership passed -205: ok 2743 # correct SSSR count -205: ok 2744 # ring membership passed -205: ok 2745 # correct SSSR count -205: ok 2746 # ring membership passed -205: ok 2747 # correct SSSR count -205: ok 2748 # ring membership passed -205: ok 2749 # correct SSSR count -205: ok 2750 # ring membership passed -205: ok 2751 # correct SSSR count -205: ok 2752 # ring membership passed -205: ok 2753 # correct SSSR count -205: ok 2754 # ring membership passed -205: ok 2755 # correct SSSR count -205: ok 2756 # ring membership passed -205: ok 2757 # correct SSSR count -205: ok 2758 # ring membership passed -205: ok 2759 # correct SSSR count -205: ok 2760 # ring membership passed -205: ok 2761 # correct SSSR count -205: ok 2762 # ring membership passed -205: ok 2763 # correct ring bond data -205: ok 2764 # correct ring bond data -205: ok 2765 # correct ring bond data -205: ok 2766 # correct ring bond data -205: ok 2767 # correct ring bond data -205: ok 2768 # correct ring bond data -205: ok 2769 # correct ring bond data -205: ok 2770 # correct ring bond data -205: ok 2771 # correct ring bond data -205: ok 2772 # correct ring bond data -205: ok 2773 # correct ring bond data -205: ok 2774 # correct ring bond data -205: ok 2775 # correct ring bond data -205: ok 2776 # correct ring bond data -205: ok 2777 # correct ring bond data -205: ok 2778 # correct ring bond data -205: ok 2779 # correct ring bond data -205: ok 2780 # correct ring bond data -205: ok 2781 # correct ring bond data -205: ok 2782 # correct ring bond data -205: ok 2783 # SSSR size matches reference -205: ok 2784 # correct SSSR count -205: ok 2785 # ring membership passed -205: ok 2786 # correct SSSR count -205: ok 2787 # ring membership passed -205: ok 2788 # correct SSSR count -205: ok 2789 # ring membership passed -205: ok 2790 # correct SSSR count -205: ok 2791 # ring membership passed -205: ok 2792 # correct SSSR count -205: ok 2793 # ring membership passed -205: ok 2794 # correct SSSR count -205: ok 2795 # ring membership passed -205: ok 2796 # correct SSSR count -205: ok 2797 # ring membership passed -205: ok 2798 # correct SSSR count -205: ok 2799 # ring membership passed -205: ok 2800 # correct SSSR count -205: ok 2801 # ring membership passed -205: ok 2802 # correct SSSR count -205: ok 2803 # ring membership passed -205: ok 2804 # correct SSSR count -205: ok 2805 # ring membership passed -205: ok 2806 # correct SSSR count -205: ok 2807 # ring membership passed -205: ok 2808 # correct SSSR count -205: ok 2809 # ring membership passed -205: ok 2810 # correct SSSR count -205: ok 2811 # ring membership passed -205: ok 2812 # correct SSSR count -205: ok 2813 # ring membership passed -205: ok 2814 # correct SSSR count -205: ok 2815 # ring membership passed -205: ok 2816 # correct SSSR count -205: ok 2817 # ring membership passed -205: ok 2818 # correct SSSR count -205: ok 2819 # ring membership passed -205: ok 2820 # correct SSSR count -205: ok 2821 # ring membership passed -205: ok 2822 # correct SSSR count -205: ok 2823 # ring membership passed -205: ok 2824 # correct ring bond data -205: ok 2825 # correct ring bond data -205: ok 2826 # correct ring bond data -205: ok 2827 # correct ring bond data -205: ok 2828 # correct ring bond data -205: ok 2829 # correct ring bond data -205: ok 2830 # correct ring bond data -205: ok 2831 # correct ring bond data -205: ok 2832 # correct ring bond data -205: ok 2833 # correct ring bond data -205: ok 2834 # correct ring bond data -205: ok 2835 # correct ring bond data -205: ok 2836 # correct ring bond data -205: ok 2837 # correct ring bond data -205: ok 2838 # correct ring bond data -205: ok 2839 # correct ring bond data -205: ok 2840 # correct ring bond data -205: ok 2841 # correct ring bond data -205: ok 2842 # correct ring bond data -205: ok 2843 # correct ring bond data -205: ok 2844 # correct ring bond data -205: ok 2845 # correct ring bond data -205: ok 2846 # correct ring bond data -205: ok 2847 # correct ring bond data -205: ok 2848 # SSSR size matches reference -205: ok 2849 # correct SSSR count -205: ok 2850 # ring membership passed -205: ok 2851 # correct SSSR count -205: ok 2852 # ring membership passed -205: ok 2853 # correct SSSR count -205: ok 2854 # ring membership passed -205: ok 2855 # correct SSSR count -205: ok 2856 # ring membership passed -205: ok 2857 # correct SSSR count -205: ok 2858 # ring membership passed -205: ok 2859 # correct SSSR count -205: ok 2860 # ring membership passed -205: ok 2861 # correct SSSR count -205: ok 2862 # ring membership passed -205: ok 2863 # correct SSSR count -205: ok 2864 # ring membership passed -205: ok 2865 # correct SSSR count -205: ok 2866 # ring membership passed -205: ok 2867 # correct SSSR count -205: ok 2868 # ring membership passed -205: ok 2869 # correct SSSR count -205: ok 2870 # ring membership passed -205: ok 2871 # correct SSSR count -205: ok 2872 # ring membership passed -205: ok 2873 # correct SSSR count -205: ok 2874 # ring membership passed -205: ok 2875 # correct SSSR count -205: ok 2876 # ring membership passed -205: ok 2877 # correct SSSR count -205: ok 2878 # ring membership passed -205: ok 2879 # correct SSSR count -205: ok 2880 # ring membership passed -205: ok 2881 # correct SSSR count -205: ok 2882 # ring membership passed -205: ok 2883 # correct SSSR count -205: ok 2884 # ring membership passed -205: ok 2885 # correct SSSR count -205: ok 2886 # ring membership passed -205: ok 2887 # correct SSSR count -205: ok 2888 # ring membership passed -205: ok 2889 # correct SSSR count -205: ok 2890 # ring membership passed -205: ok 2891 # correct ring bond data -205: ok 2892 # correct ring bond data -205: ok 2893 # correct ring bond data -205: ok 2894 # correct ring bond data -205: ok 2895 # correct ring bond data -205: ok 2896 # correct ring bond data -205: ok 2897 # correct ring bond data -205: ok 2898 # correct ring bond data -205: ok 2899 # correct ring bond data -205: ok 2900 # correct ring bond data -205: ok 2901 # correct ring bond data -205: ok 2902 # correct ring bond data -205: ok 2903 # correct ring bond data -205: ok 2904 # correct ring bond data -205: ok 2905 # correct ring bond data -205: ok 2906 # correct ring bond data -205: ok 2907 # correct ring bond data -205: ok 2908 # correct ring bond data -205: ok 2909 # correct ring bond data -205: ok 2910 # correct ring bond data -205: ok 2911 # correct ring bond data -205: ok 2912 # correct ring bond data -205: ok 2913 # correct ring bond data -205: ok 2914 # correct ring bond data -205: ok 2915 # correct ring bond data -205: ok 2916 # correct ring bond data -205: ok 2917 # correct ring bond data -205: ok 2918 # correct ring bond data -205: ok 2919 # correct ring bond data -205: ok 2920 # correct ring bond data -205: ok 2921 # correct ring bond data -205: ok 2922 # SSSR size matches reference -205: ok 2923 # correct SSSR count -205: ok 2924 # ring membership passed -205: ok 2925 # correct SSSR count -205: ok 2926 # ring membership passed -205: ok 2927 # correct SSSR count -205: ok 2928 # ring membership passed -205: ok 2929 # correct SSSR count -205: ok 2930 # ring membership passed -205: ok 2931 # correct SSSR count -205: ok 2932 # ring membership passed -205: ok 2933 # correct SSSR count -205: ok 2934 # ring membership passed -205: ok 2935 # correct SSSR count -205: ok 2936 # ring membership passed -205: ok 2937 # correct SSSR count -205: ok 2938 # ring membership passed -205: ok 2939 # correct SSSR count -205: ok 2940 # ring membership passed -205: ok 2941 # correct SSSR count -205: ok 2942 # ring membership passed -205: ok 2943 # correct SSSR count -205: ok 2944 # ring membership passed -205: ok 2945 # correct SSSR count -205: ok 2946 # ring membership passed -205: ok 2947 # correct SSSR count -205: ok 2948 # ring membership passed -205: ok 2949 # correct SSSR count -205: ok 2950 # ring membership passed -205: ok 2951 # correct SSSR count -205: ok 2952 # ring membership passed -205: ok 2953 # correct SSSR count -205: ok 2954 # ring membership passed -205: ok 2955 # correct SSSR count -205: ok 2956 # ring membership passed -205: ok 2957 # correct SSSR count -205: ok 2958 # ring membership passed -205: ok 2959 # correct SSSR count -205: ok 2960 # ring membership passed -205: ok 2961 # correct SSSR count -205: ok 2962 # ring membership passed -205: ok 2963 # correct SSSR count -205: ok 2964 # ring membership passed -205: ok 2965 # correct SSSR count -205: ok 2966 # ring membership passed -205: ok 2967 # correct SSSR count -205: ok 2968 # ring membership passed -205: ok 2969 # correct SSSR count -205: ok 2970 # ring membership passed -205: ok 2971 # correct SSSR count -205: ok 2972 # ring membership passed -205: ok 2973 # correct SSSR count -205: ok 2974 # ring membership passed -205: ok 2975 # correct SSSR count -205: ok 2976 # ring membership passed -205: ok 2977 # correct ring bond data -205: ok 2978 # correct ring bond data -205: ok 2979 # correct ring bond data -205: ok 2980 # correct ring bond data -205: ok 2981 # correct ring bond data -205: ok 2982 # correct ring bond data -205: ok 2983 # correct ring bond data -205: ok 2984 # correct ring bond data -205: ok 2985 # correct ring bond data -205: ok 2986 # correct ring bond data -205: ok 2987 # correct ring bond data -205: ok 2988 # correct ring bond data -205: ok 2989 # correct ring bond data -205: ok 2990 # correct ring bond data -205: ok 2991 # correct ring bond data -205: ok 2992 # SSSR size matches reference -205: ok 2993 # correct SSSR count -205: ok 2994 # ring membership passed -205: ok 2995 # correct SSSR count -205: ok 2996 # ring membership passed -205: ok 2997 # correct SSSR count -205: ok 2998 # ring membership passed -205: ok 2999 # correct SSSR count -205: ok 3000 # ring membership passed -205: ok 3001 # correct SSSR count -205: ok 3002 # ring membership passed -205: ok 3003 # correct SSSR count -205: ok 3004 # ring membership passed -205: ok 3005 # correct SSSR count -205: ok 3006 # ring membership passed -205: ok 3007 # correct SSSR count -205: ok 3008 # ring membership passed -205: ok 3009 # correct SSSR count -205: ok 3010 # ring membership passed -205: ok 3011 # correct SSSR count -205: ok 3012 # ring membership passed -205: ok 3013 # correct SSSR count -205: ok 3014 # ring membership passed -205: ok 3015 # correct SSSR count -205: ok 3016 # ring membership passed -205: ok 3017 # correct SSSR count -205: ok 3018 # ring membership passed -205: ok 3019 # correct SSSR count -205: ok 3020 # ring membership passed -205: ok 3021 # correct ring bond data -205: ok 3022 # correct ring bond data -205: ok 3023 # correct ring bond data -205: ok 3024 # correct ring bond data -205: ok 3025 # correct ring bond data -205: ok 3026 # correct ring bond data -205: ok 3027 # correct ring bond data -205: ok 3028 # correct ring bond data -205: ok 3029 # correct ring bond data -205: ok 3030 # correct ring bond data -205: ok 3031 # correct ring bond data -205: ok 3032 # correct ring bond data -205: ok 3033 # correct ring bond data -205: ok 3034 # correct ring bond data -205: ok 3035 # correct ring bond data -205: ok 3036 # correct ring bond data -205: ok 3037 # correct ring bond data -205: ok 3038 # correct ring bond data -205: ok 3039 # correct ring bond data -205: ok 3040 # correct ring bond data -205: ok 3041 # SSSR size matches reference -205: ok 3042 # correct SSSR count -205: ok 3043 # ring membership passed -205: ok 3044 # correct SSSR count -205: ok 3045 # ring membership passed -205: ok 3046 # correct SSSR count -205: ok 3047 # ring membership passed -205: ok 3048 # correct SSSR count -205: ok 3049 # ring membership passed -205: ok 3050 # correct SSSR count -205: ok 3051 # ring membership passed -205: ok 3052 # correct SSSR count -205: ok 3053 # ring membership passed -205: ok 3054 # correct SSSR count -205: ok 3055 # ring membership passed -205: ok 3056 # correct SSSR count -205: ok 3057 # ring membership passed -205: ok 3058 # correct SSSR count -205: ok 3059 # ring membership passed -205: ok 3060 # correct SSSR count -205: ok 3061 # ring membership passed -205: ok 3062 # correct SSSR count -205: ok 3063 # ring membership passed -205: ok 3064 # correct SSSR count -205: ok 3065 # ring membership passed -205: ok 3066 # correct SSSR count -205: ok 3067 # ring membership passed -205: ok 3068 # correct SSSR count -205: ok 3069 # ring membership passed -205: ok 3070 # correct SSSR count -205: ok 3071 # ring membership passed -205: ok 3072 # correct SSSR count -205: ok 3073 # ring membership passed -205: ok 3074 # correct SSSR count -205: ok 3075 # ring membership passed -205: ok 3076 # correct SSSR count -205: ok 3077 # ring membership passed -205: ok 3078 # correct SSSR count -205: ok 3079 # ring membership passed -205: ok 3080 # correct ring bond data -205: ok 3081 # correct ring bond data -205: ok 3082 # correct ring bond data -205: ok 3083 # correct ring bond data -205: ok 3084 # correct ring bond data -205: ok 3085 # correct ring bond data -205: ok 3086 # correct ring bond data -205: ok 3087 # correct ring bond data -205: ok 3088 # correct ring bond data -205: ok 3089 # correct ring bond data -205: ok 3090 # correct ring bond data -205: ok 3091 # correct ring bond data -205: ok 3092 # correct ring bond data -205: ok 3093 # correct ring bond data -205: ok 3094 # correct ring bond data -205: ok 3095 # correct ring bond data -205: ok 3096 # correct ring bond data -205: ok 3097 # correct ring bond data -205: ok 3098 # correct ring bond data -205: ok 3099 # correct ring bond data -205: ok 3100 # correct ring bond data -205: ok 3101 # SSSR size matches reference -205: ok 3102 # correct SSSR count -205: ok 3103 # ring membership passed -205: ok 3104 # correct SSSR count -205: ok 3105 # ring membership passed -205: ok 3106 # correct SSSR count -205: ok 3107 # ring membership passed -205: ok 3108 # correct SSSR count -205: ok 3109 # ring membership passed -205: ok 3110 # correct SSSR count -205: ok 3111 # ring membership passed -205: ok 3112 # correct SSSR count -205: ok 3113 # ring membership passed -205: ok 3114 # correct SSSR count -205: ok 3115 # ring membership passed -205: ok 3116 # correct SSSR count -205: ok 3117 # ring membership passed -205: ok 3118 # correct SSSR count -205: ok 3119 # ring membership passed -205: ok 3120 # correct SSSR count -205: ok 3121 # ring membership passed -205: ok 3122 # correct SSSR count -205: ok 3123 # ring membership passed -205: ok 3124 # correct SSSR count -205: ok 3125 # ring membership passed -205: ok 3126 # correct SSSR count -205: ok 3127 # ring membership passed -205: ok 3128 # correct SSSR count -205: ok 3129 # ring membership passed -205: ok 3130 # correct SSSR count -205: ok 3131 # ring membership passed -205: ok 3132 # correct SSSR count -205: ok 3133 # ring membership passed -205: ok 3134 # correct SSSR count -205: ok 3135 # ring membership passed -205: ok 3136 # correct SSSR count -205: ok 3137 # ring membership passed -205: ok 3138 # correct SSSR count -205: ok 3139 # ring membership passed -205: ok 3140 # correct SSSR count -205: ok 3141 # ring membership passed -205: ok 3142 # correct ring bond data -205: ok 3143 # correct ring bond data -205: ok 3144 # correct ring bond data -205: ok 3145 # correct ring bond data -205: ok 3146 # correct ring bond data -205: ok 3147 # correct ring bond data -205: ok 3148 # correct ring bond data -205: ok 3149 # correct ring bond data -205: ok 3150 # correct ring bond data -205: ok 3151 # correct ring bond data -205: ok 3152 # correct ring bond data -205: ok 3153 # correct ring bond data -205: ok 3154 # correct ring bond data -205: ok 3155 # correct ring bond data -205: ok 3156 # correct ring bond data -205: ok 3157 # correct ring bond data -205: ok 3158 # correct ring bond data -205: ok 3159 # correct ring bond data -205: ok 3160 # correct ring bond data -205: ok 3161 # correct ring bond data -205: ok 3162 # correct ring bond data -205: ok 3163 # correct ring bond data -205: ok 3164 # SSSR size matches reference -205: ok 3165 # correct SSSR count -205: ok 3166 # ring membership passed -205: ok 3167 # correct SSSR count -205: ok 3168 # ring membership passed -205: ok 3169 # correct SSSR count -205: ok 3170 # ring membership passed -205: ok 3171 # correct SSSR count -205: ok 3172 # ring membership passed -205: ok 3173 # correct SSSR count -205: ok 3174 # ring membership passed -205: ok 3175 # correct SSSR count -205: ok 3176 # ring membership passed -205: ok 3177 # correct SSSR count -205: ok 3178 # ring membership passed -205: ok 3179 # correct SSSR count -205: ok 3180 # ring membership passed -205: ok 3181 # correct SSSR count -205: ok 3182 # ring membership passed -205: ok 3183 # correct SSSR count -205: ok 3184 # ring membership passed -205: ok 3185 # correct SSSR count -205: ok 3186 # ring membership passed -205: ok 3187 # correct SSSR count -205: ok 3188 # ring membership passed -205: ok 3189 # correct SSSR count -205: ok 3190 # ring membership passed -205: ok 3191 # correct SSSR count -205: ok 3192 # ring membership passed -205: ok 3193 # correct SSSR count -205: ok 3194 # ring membership passed -205: ok 3195 # correct SSSR count -205: ok 3196 # ring membership passed -205: ok 3197 # correct SSSR count -205: ok 3198 # ring membership passed -205: ok 3199 # correct SSSR count -205: ok 3200 # ring membership passed -205: ok 3201 # correct SSSR count -205: ok 3202 # ring membership passed -205: ok 3203 # correct SSSR count -205: ok 3204 # ring membership passed -205: ok 3205 # correct SSSR count -205: ok 3206 # ring membership passed -205: ok 3207 # correct SSSR count -205: ok 3208 # ring membership passed -205: ok 3209 # correct ring bond data -205: ok 3210 # correct ring bond data -205: ok 3211 # correct ring bond data -205: ok 3212 # correct ring bond data -205: ok 3213 # correct ring bond data -205: ok 3214 # correct ring bond data -205: ok 3215 # correct ring bond data -205: ok 3216 # correct ring bond data -205: ok 3217 # correct ring bond data -205: ok 3218 # correct ring bond data -205: ok 3219 # correct ring bond data -205: ok 3220 # correct ring bond data -205: ok 3221 # correct ring bond data -205: ok 3222 # correct ring bond data -205: ok 3223 # correct ring bond data -205: ok 3224 # correct ring bond data -205: ok 3225 # correct ring bond data -205: ok 3226 # correct ring bond data -205: ok 3227 # correct ring bond data -205: ok 3228 # correct ring bond data -205: ok 3229 # SSSR size matches reference -205: ok 3230 # correct SSSR count -205: ok 3231 # ring membership passed -205: ok 3232 # correct SSSR count -205: ok 3233 # ring membership passed -205: ok 3234 # correct SSSR count -205: ok 3235 # ring membership passed -205: ok 3236 # correct SSSR count -205: ok 3237 # ring membership passed -205: ok 3238 # correct SSSR count -205: ok 3239 # ring membership passed -205: ok 3240 # correct SSSR count -205: ok 3241 # ring membership passed -205: ok 3242 # correct SSSR count -205: ok 3243 # ring membership passed -205: ok 3244 # correct SSSR count -205: ok 3245 # ring membership passed -205: ok 3246 # correct SSSR count -205: ok 3247 # ring membership passed -205: ok 3248 # correct SSSR count -205: ok 3249 # ring membership passed -205: ok 3250 # correct SSSR count -205: ok 3251 # ring membership passed -205: ok 3252 # correct SSSR count -205: ok 3253 # ring membership passed -205: ok 3254 # correct SSSR count -205: ok 3255 # ring membership passed -205: ok 3256 # correct SSSR count -205: ok 3257 # ring membership passed -205: ok 3258 # correct SSSR count -205: ok 3259 # ring membership passed -205: ok 3260 # correct SSSR count -205: ok 3261 # ring membership passed -205: ok 3262 # correct SSSR count -205: ok 3263 # ring membership passed -205: ok 3264 # correct SSSR count -205: ok 3265 # ring membership passed -205: ok 3266 # correct SSSR count -205: ok 3267 # ring membership passed -205: ok 3268 # correct ring bond data -205: ok 3269 # correct ring bond data -205: ok 3270 # correct ring bond data -205: ok 3271 # correct ring bond data -205: ok 3272 # correct ring bond data -205: ok 3273 # correct ring bond data -205: ok 3274 # correct ring bond data -205: ok 3275 # correct ring bond data -205: ok 3276 # correct ring bond data -205: ok 3277 # correct ring bond data -205: ok 3278 # correct ring bond data -205: ok 3279 # correct ring bond data -205: ok 3280 # correct ring bond data -205: ok 3281 # correct ring bond data -205: ok 3282 # correct ring bond data -205: ok 3283 # correct ring bond data -205: ok 3284 # correct ring bond data -205: ok 3285 # correct ring bond data -205: ok 3286 # correct ring bond data -205: ok 3287 # correct ring bond data -205: ok 3288 # correct ring bond data -205: ok 3289 # correct ring bond data -205: ok 3290 # SSSR size matches reference -205: ok 3291 # correct SSSR count -205: ok 3292 # ring membership passed -205: ok 3293 # correct SSSR count -205: ok 3294 # ring membership passed -205: ok 3295 # correct SSSR count -205: ok 3296 # ring membership passed -205: ok 3297 # correct SSSR count -205: ok 3298 # ring membership passed -205: ok 3299 # correct SSSR count -205: ok 3300 # ring membership passed -205: ok 3301 # correct SSSR count -205: ok 3302 # ring membership passed -205: ok 3303 # correct SSSR count -205: ok 3304 # ring membership passed -205: ok 3305 # correct SSSR count -205: ok 3306 # ring membership passed -205: ok 3307 # correct SSSR count -205: ok 3308 # ring membership passed -205: ok 3309 # correct SSSR count -205: ok 3310 # ring membership passed -205: ok 3311 # correct SSSR count -205: ok 3312 # ring membership passed -205: ok 3313 # correct SSSR count -205: ok 3314 # ring membership passed -205: ok 3315 # correct SSSR count -205: ok 3316 # ring membership passed -205: ok 3317 # correct SSSR count -205: ok 3318 # ring membership passed -205: ok 3319 # correct SSSR count -205: ok 3320 # ring membership passed -205: ok 3321 # correct SSSR count -205: ok 3322 # ring membership passed -205: ok 3323 # correct SSSR count -205: ok 3324 # ring membership passed -205: ok 3325 # correct SSSR count -205: ok 3326 # ring membership passed -205: ok 3327 # correct SSSR count -205: ok 3328 # ring membership passed -205: ok 3329 # correct SSSR count -205: ok 3330 # ring membership passed -205: ok 3331 # correct SSSR count -205: ok 3332 # ring membership passed -205: ok 3333 # correct ring bond data -205: ok 3334 # correct ring bond data -205: ok 3335 # correct ring bond data -205: ok 3336 # correct ring bond data -205: ok 3337 # correct ring bond data -205: ok 3338 # correct ring bond data -205: ok 3339 # correct ring bond data -205: ok 3340 # correct ring bond data -205: ok 3341 # correct ring bond data -205: ok 3342 # correct ring bond data -205: ok 3343 # correct ring bond data -205: ok 3344 # correct ring bond data -205: ok 3345 # correct ring bond data -205: ok 3346 # correct ring bond data -205: ok 3347 # correct ring bond data -205: ok 3348 # correct ring bond data -205: ok 3349 # correct ring bond data -205: ok 3350 # correct ring bond data -205: ok 3351 # correct ring bond data -205: ok 3352 # correct ring bond data -205: ok 3353 # correct ring bond data -205: ok 3354 # SSSR size matches reference -205: ok 3355 # correct SSSR count -205: ok 3356 # ring membership passed -205: ok 3357 # correct SSSR count -205: ok 3358 # ring membership passed -205: ok 3359 # correct SSSR count -205: ok 3360 # ring membership passed -205: ok 3361 # correct SSSR count -205: ok 3362 # ring membership passed -205: ok 3363 # correct SSSR count -205: ok 3364 # ring membership passed -205: ok 3365 # correct SSSR count -205: ok 3366 # ring membership passed -205: ok 3367 # correct SSSR count -205: ok 3368 # ring membership passed -205: ok 3369 # correct SSSR count -205: ok 3370 # ring membership passed -205: ok 3371 # correct SSSR count -205: ok 3372 # ring membership passed -205: ok 3373 # correct SSSR count -205: ok 3374 # ring membership passed -205: ok 3375 # correct SSSR count -205: ok 3376 # ring membership passed -205: ok 3377 # correct SSSR count -205: ok 3378 # ring membership passed -205: ok 3379 # correct SSSR count -205: ok 3380 # ring membership passed -205: ok 3381 # correct SSSR count -205: ok 3382 # ring membership passed -205: ok 3383 # correct SSSR count -205: ok 3384 # ring membership passed -205: ok 3385 # correct SSSR count -205: ok 3386 # ring membership passed -205: ok 3387 # correct SSSR count -205: ok 3388 # ring membership passed -205: ok 3389 # correct SSSR count -205: ok 3390 # ring membership passed -205: ok 3391 # correct SSSR count -205: ok 3392 # ring membership passed -205: ok 3393 # correct SSSR count -205: ok 3394 # ring membership passed -205: ok 3395 # correct ring bond data -205: ok 3396 # correct ring bond data -205: ok 3397 # correct ring bond data -205: ok 3398 # correct ring bond data -205: ok 3399 # correct ring bond data -205: ok 3400 # correct ring bond data -205: ok 3401 # correct ring bond data -205: ok 3402 # correct ring bond data -205: ok 3403 # correct ring bond data -205: ok 3404 # correct ring bond data -205: ok 3405 # correct ring bond data -205: ok 3406 # correct ring bond data -205: ok 3407 # correct ring bond data -205: ok 3408 # correct ring bond data -205: ok 3409 # correct ring bond data -205: ok 3410 # correct ring bond data -205: ok 3411 # correct ring bond data -205: ok 3412 # correct ring bond data -205: ok 3413 # correct ring bond data -205: ok 3414 # correct ring bond data -205: ok 3415 # SSSR size matches reference -205: ok 3416 # correct SSSR count -205: ok 3417 # ring membership passed -205: ok 3418 # correct SSSR count -205: ok 3419 # ring membership passed -205: ok 3420 # correct SSSR count -205: ok 3421 # ring membership passed -205: ok 3422 # correct SSSR count -205: ok 3423 # ring membership passed -205: ok 3424 # correct SSSR count -205: ok 3425 # ring membership passed -205: ok 3426 # correct SSSR count -205: ok 3427 # ring membership passed -205: ok 3428 # correct SSSR count -205: ok 3429 # ring membership passed -205: ok 3430 # correct SSSR count -205: ok 3431 # ring membership passed -205: ok 3432 # correct SSSR count -205: ok 3433 # ring membership passed -205: ok 3434 # correct SSSR count -205: ok 3435 # ring membership passed -205: ok 3436 # correct SSSR count -205: ok 3437 # ring membership passed -205: ok 3438 # correct SSSR count -205: ok 3439 # ring membership passed -205: ok 3440 # correct SSSR count -205: ok 3441 # ring membership passed -205: ok 3442 # correct SSSR count -205: ok 3443 # ring membership passed -205: ok 3444 # correct SSSR count -205: ok 3445 # ring membership passed -205: ok 3446 # correct SSSR count -205: ok 3447 # ring membership passed -205: ok 3448 # correct SSSR count -205: ok 3449 # ring membership passed -205: ok 3450 # correct SSSR count -205: ok 3451 # ring membership passed -205: ok 3452 # correct SSSR count -205: ok 3453 # ring membership passed -205: ok 3454 # correct SSSR count -205: ok 3455 # ring membership passed -205: ok 3456 # correct ring bond data -205: ok 3457 # correct ring bond data -205: ok 3458 # correct ring bond data -205: ok 3459 # correct ring bond data -205: ok 3460 # correct ring bond data -205: ok 3461 # correct ring bond data -205: ok 3462 # correct ring bond data -205: ok 3463 # correct ring bond data -205: ok 3464 # correct ring bond data -205: ok 3465 # correct ring bond data -205: ok 3466 # correct ring bond data -205: ok 3467 # correct ring bond data -205: ok 3468 # correct ring bond data -205: ok 3469 # correct ring bond data -205: ok 3470 # correct ring bond data -205: ok 3471 # correct ring bond data -205: ok 3472 # correct ring bond data -205: ok 3473 # correct ring bond data -205: ok 3474 # correct ring bond data -205: ok 3475 # correct ring bond data -205: ok 3476 # correct ring bond data -205: ok 3477 # correct ring bond data -205: ok 3478 # SSSR size matches reference -205: ok 3479 # correct SSSR count -205: ok 3480 # ring membership passed -205: ok 3481 # correct SSSR count -205: ok 3482 # ring membership passed -205: ok 3483 # correct SSSR count -205: ok 3484 # ring membership passed -205: ok 3485 # correct SSSR count -205: ok 3486 # ring membership passed -205: ok 3487 # correct SSSR count -205: ok 3488 # ring membership passed -205: ok 3489 # correct SSSR count -205: ok 3490 # ring membership passed -205: ok 3491 # correct SSSR count -205: ok 3492 # ring membership passed -205: ok 3493 # correct SSSR count -205: ok 3494 # ring membership passed -205: ok 3495 # correct SSSR count -205: ok 3496 # ring membership passed -205: ok 3497 # correct SSSR count -205: ok 3498 # ring membership passed -205: ok 3499 # correct SSSR count -205: ok 3500 # ring membership passed -205: ok 3501 # correct SSSR count -205: ok 3502 # ring membership passed -205: ok 3503 # correct SSSR count -205: ok 3504 # ring membership passed -205: ok 3505 # correct SSSR count -205: ok 3506 # ring membership passed -205: ok 3507 # correct SSSR count -205: ok 3508 # ring membership passed -205: ok 3509 # correct SSSR count -205: ok 3510 # ring membership passed -205: ok 3511 # correct SSSR count -205: ok 3512 # ring membership passed -205: ok 3513 # correct SSSR count -205: ok 3514 # ring membership passed -205: ok 3515 # correct SSSR count -205: ok 3516 # ring membership passed -205: ok 3517 # correct SSSR count -205: ok 3518 # ring membership passed -205: ok 3519 # correct SSSR count -205: ok 3520 # ring membership passed -205: ok 3521 # correct ring bond data -205: ok 3522 # correct ring bond data -205: ok 3523 # correct ring bond data -205: ok 3524 # correct ring bond data -205: ok 3525 # correct ring bond data -205: ok 3526 # correct ring bond data -205: ok 3527 # correct ring bond data -205: ok 3528 # correct ring bond data -205: ok 3529 # correct ring bond data -205: ok 3530 # correct ring bond data -205: ok 3531 # correct ring bond data -205: ok 3532 # correct ring bond data -205: ok 3533 # correct ring bond data -205: ok 3534 # correct ring bond data -205: ok 3535 # correct ring bond data -205: ok 3536 # correct ring bond data -205: ok 3537 # correct ring bond data -205: ok 3538 # correct ring bond data -205: ok 3539 # correct ring bond data -205: ok 3540 # correct ring bond data -205: ok 3541 # correct ring bond data -205: ok 3542 # correct ring bond data -205: ok 3543 # correct ring bond data -205: ok 3544 # correct ring bond data -205: ok 3545 # correct ring bond data -205: ok 3546 # correct ring bond data -205: ok 3547 # correct ring bond data -205: ok 3548 # SSSR size matches reference -205: ok 3549 # correct SSSR count -205: ok 3550 # ring membership passed -205: ok 3551 # correct SSSR count -205: ok 3552 # ring membership passed -205: ok 3553 # correct SSSR count -205: ok 3554 # ring membership passed -205: ok 3555 # correct SSSR count -205: ok 3556 # ring membership passed -205: ok 3557 # correct SSSR count -205: ok 3558 # ring membership passed -205: ok 3559 # correct SSSR count -205: ok 3560 # ring membership passed -205: ok 3561 # correct SSSR count -205: ok 3562 # ring membership passed -205: ok 3563 # correct SSSR count -205: ok 3564 # ring membership passed -205: ok 3565 # correct SSSR count -205: ok 3566 # ring membership passed -205: ok 3567 # correct SSSR count -205: ok 3568 # ring membership passed -205: ok 3569 # correct SSSR count -205: ok 3570 # ring membership passed -205: ok 3571 # correct SSSR count -205: ok 3572 # ring membership passed -205: ok 3573 # correct SSSR count -205: ok 3574 # ring membership passed -205: ok 3575 # correct SSSR count -205: ok 3576 # ring membership passed -205: ok 3577 # correct SSSR count -205: ok 3578 # ring membership passed -205: ok 3579 # correct SSSR count -205: ok 3580 # ring membership passed -205: ok 3581 # correct SSSR count -205: ok 3582 # ring membership passed -205: ok 3583 # correct SSSR count -205: ok 3584 # ring membership passed -205: ok 3585 # correct SSSR count -205: ok 3586 # ring membership passed -205: ok 3587 # correct SSSR count -205: ok 3588 # ring membership passed -205: ok 3589 # correct SSSR count -205: ok 3590 # ring membership passed -205: ok 3591 # correct SSSR count -205: ok 3592 # ring membership passed -205: ok 3593 # correct SSSR count -205: ok 3594 # ring membership passed -205: ok 3595 # correct SSSR count -205: ok 3596 # ring membership passed -205: ok 3597 # correct SSSR count -205: ok 3598 # ring membership passed -205: ok 3599 # correct ring bond data -205: ok 3600 # correct ring bond data -205: ok 3601 # correct ring bond data -205: ok 3602 # correct ring bond data -205: ok 3603 # correct ring bond data -205: ok 3604 # correct ring bond data -205: ok 3605 # correct ring bond data -205: ok 3606 # correct ring bond data -205: ok 3607 # correct ring bond data -205: ok 3608 # correct ring bond data -205: ok 3609 # correct ring bond data -205: ok 3610 # correct ring bond data -205: ok 3611 # correct ring bond data -205: ok 3612 # correct ring bond data -205: ok 3613 # SSSR size matches reference -205: ok 3614 # correct SSSR count -205: ok 3615 # ring membership passed -205: ok 3616 # correct SSSR count -205: ok 3617 # ring membership passed -205: ok 3618 # correct SSSR count -205: ok 3619 # ring membership passed -205: ok 3620 # correct SSSR count -205: ok 3621 # ring membership passed -205: ok 3622 # correct SSSR count -205: ok 3623 # ring membership passed -205: ok 3624 # correct SSSR count -205: ok 3625 # ring membership passed -205: ok 3626 # correct SSSR count -205: ok 3627 # ring membership passed -205: ok 3628 # correct SSSR count -205: ok 3629 # ring membership passed -205: ok 3630 # correct SSSR count -205: ok 3631 # ring membership passed -205: ok 3632 # correct SSSR count -205: ok 3633 # ring membership passed -205: ok 3634 # correct SSSR count -205: ok 3635 # ring membership passed -205: ok 3636 # correct SSSR count -205: ok 3637 # ring membership passed -205: ok 3638 # correct SSSR count -205: ok 3639 # ring membership passed -205: ok 3640 # correct SSSR count -205: ok 3641 # ring membership passed -205: ok 3642 # correct ring bond data -205: ok 3643 # correct ring bond data -205: ok 3644 # correct ring bond data -205: ok 3645 # correct ring bond data -205: ok 3646 # correct ring bond data -205: ok 3647 # correct ring bond data -205: ok 3648 # correct ring bond data -205: ok 3649 # correct ring bond data -205: ok 3650 # correct ring bond data -205: ok 3651 # correct ring bond data -205: ok 3652 # correct ring bond data -205: ok 3653 # correct ring bond data -205: ok 3654 # correct ring bond data -205: ok 3655 # correct ring bond data -205: ok 3656 # correct ring bond data -205: ok 3657 # correct ring bond data -205: ok 3658 # correct ring bond data -205: ok 3659 # correct ring bond data -205: ok 3660 # correct ring bond data -205: ok 3661 # correct ring bond data -205: ok 3662 # correct ring bond data -205: ok 3663 # correct ring bond data -205: ok 3664 # SSSR size matches reference -205: ok 3665 # correct SSSR count -205: ok 3666 # ring membership passed -205: ok 3667 # correct SSSR count -205: ok 3668 # ring membership passed -205: ok 3669 # correct SSSR count -205: ok 3670 # ring membership passed -205: ok 3671 # correct SSSR count -205: ok 3672 # ring membership passed -205: ok 3673 # correct SSSR count -205: ok 3674 # ring membership passed -205: ok 3675 # correct SSSR count -205: ok 3676 # ring membership passed -205: ok 3677 # correct SSSR count -205: ok 3678 # ring membership passed -205: ok 3679 # correct SSSR count -205: ok 3680 # ring membership passed -205: ok 3681 # correct SSSR count -205: ok 3682 # ring membership passed -205: ok 3683 # correct SSSR count -205: ok 3684 # ring membership passed -205: ok 3685 # correct SSSR count -205: ok 3686 # ring membership passed -205: ok 3687 # correct SSSR count -205: ok 3688 # ring membership passed -205: ok 3689 # correct SSSR count -205: ok 3690 # ring membership passed -205: ok 3691 # correct SSSR count -205: ok 3692 # ring membership passed -205: ok 3693 # correct SSSR count -205: ok 3694 # ring membership passed -205: ok 3695 # correct SSSR count -205: ok 3696 # ring membership passed -205: ok 3697 # correct SSSR count -205: ok 3698 # ring membership passed -205: ok 3699 # correct SSSR count -205: ok 3700 # ring membership passed -205: ok 3701 # correct SSSR count -205: ok 3702 # ring membership passed -205: ok 3703 # correct SSSR count -205: ok 3704 # ring membership passed -205: ok 3705 # correct SSSR count -205: ok 3706 # ring membership passed -205: ok 3707 # correct SSSR count -205: ok 3708 # ring membership passed -205: ok 3709 # correct ring bond data -205: ok 3710 # correct ring bond data -205: ok 3711 # correct ring bond data -205: ok 3712 # correct ring bond data -205: ok 3713 # correct ring bond data -205: ok 3714 # correct ring bond data -205: ok 3715 # correct ring bond data -205: ok 3716 # correct ring bond data -205: ok 3717 # correct ring bond data -205: ok 3718 # correct ring bond data -205: ok 3719 # correct ring bond data -205: ok 3720 # correct ring bond data -205: ok 3721 # correct ring bond data -205: ok 3722 # SSSR size matches reference -205: ok 3723 # correct SSSR count -205: ok 3724 # ring membership passed -205: ok 3725 # correct SSSR count -205: ok 3726 # ring membership passed -205: ok 3727 # correct SSSR count -205: ok 3728 # ring membership passed -205: ok 3729 # correct SSSR count -205: ok 3730 # ring membership passed -205: ok 3731 # correct SSSR count -205: ok 3732 # ring membership passed -205: ok 3733 # correct SSSR count -205: ok 3734 # ring membership passed -205: ok 3735 # correct SSSR count -205: ok 3736 # ring membership passed -205: ok 3737 # correct SSSR count -205: ok 3738 # ring membership passed -205: ok 3739 # correct SSSR count -205: ok 3740 # ring membership passed -205: ok 3741 # correct SSSR count -205: ok 3742 # ring membership passed -205: ok 3743 # correct SSSR count -205: ok 3744 # ring membership passed -205: ok 3745 # correct SSSR count -205: ok 3746 # ring membership passed -205: ok 3747 # correct SSSR count -205: ok 3748 # ring membership passed -205: ok 3749 # correct SSSR count -205: ok 3750 # ring membership passed -205: ok 3751 # correct ring bond data -205: ok 3752 # correct ring bond data -205: ok 3753 # correct ring bond data -205: ok 3754 # correct ring bond data -205: ok 3755 # correct ring bond data -205: ok 3756 # correct ring bond data -205: ok 3757 # correct ring bond data -205: ok 3758 # correct ring bond data -205: ok 3759 # correct ring bond data -205: ok 3760 # correct ring bond data -205: ok 3761 # correct ring bond data -205: ok 3762 # correct ring bond data -205: ok 3763 # correct ring bond data -205: ok 3764 # correct ring bond data -205: ok 3765 # correct ring bond data -205: ok 3766 # correct ring bond data -205: ok 3767 # correct ring bond data -205: ok 3768 # correct ring bond data -205: ok 3769 # correct ring bond data -205: ok 3770 # correct ring bond data -205: ok 3771 # correct ring bond data -205: ok 3772 # correct ring bond data -205: ok 3773 # correct ring bond data -205: ok 3774 # correct ring bond data -205: ok 3775 # correct ring bond data -205: ok 3776 # correct ring bond data -205: ok 3777 # correct ring bond data -205: ok 3778 # correct ring bond data -205: ok 3779 # correct ring bond data -205: ok 3780 # correct ring bond data -205: ok 3781 # correct ring bond data -205: ok 3782 # SSSR size matches reference -205: ok 3783 # correct SSSR count -205: ok 3784 # ring membership passed -205: ok 3785 # correct SSSR count -205: ok 3786 # ring membership passed -205: ok 3787 # correct SSSR count -205: ok 3788 # ring membership passed -205: ok 3789 # correct SSSR count -205: ok 3790 # ring membership passed -205: ok 3791 # correct SSSR count -205: ok 3792 # ring membership passed -205: ok 3793 # correct SSSR count -205: ok 3794 # ring membership passed -205: ok 3795 # correct SSSR count -205: ok 3796 # ring membership passed -205: ok 3797 # correct SSSR count -205: ok 3798 # ring membership passed -205: ok 3799 # correct SSSR count -205: ok 3800 # ring membership passed -205: ok 3801 # correct SSSR count -205: ok 3802 # ring membership passed -205: ok 3803 # correct SSSR count -205: ok 3804 # ring membership passed -205: ok 3805 # correct SSSR count -205: ok 3806 # ring membership passed -205: ok 3807 # correct SSSR count -205: ok 3808 # ring membership passed -205: ok 3809 # correct SSSR count -205: ok 3810 # ring membership passed -205: ok 3811 # correct SSSR count -205: ok 3812 # ring membership passed -205: ok 3813 # correct SSSR count -205: ok 3814 # ring membership passed -205: ok 3815 # correct SSSR count -205: ok 3816 # ring membership passed -205: ok 3817 # correct SSSR count -205: ok 3818 # ring membership passed -205: ok 3819 # correct SSSR count -205: ok 3820 # ring membership passed -205: ok 3821 # correct SSSR count -205: ok 3822 # ring membership passed -205: ok 3823 # correct SSSR count -205: ok 3824 # ring membership passed -205: ok 3825 # correct SSSR count -205: ok 3826 # ring membership passed -205: ok 3827 # correct SSSR count -205: ok 3828 # ring membership passed -205: ok 3829 # correct SSSR count -205: ok 3830 # ring membership passed -205: ok 3831 # correct SSSR count -205: ok 3832 # ring membership passed -205: ok 3833 # correct SSSR count -205: ok 3834 # ring membership passed -205: ok 3835 # correct SSSR count -205: ok 3836 # ring membership passed -205: ok 3837 # correct SSSR count -205: ok 3838 # ring membership passed -205: ok 3839 # correct ring bond data -205: ok 3840 # correct ring bond data -205: ok 3841 # correct ring bond data -205: ok 3842 # correct ring bond data -205: ok 3843 # correct ring bond data -205: ok 3844 # correct ring bond data -205: ok 3845 # correct ring bond data -205: ok 3846 # correct ring bond data -205: ok 3847 # correct ring bond data -205: ok 3848 # correct ring bond data -205: ok 3849 # correct ring bond data -205: ok 3850 # correct ring bond data -205: ok 3851 # correct ring bond data -205: ok 3852 # correct ring bond data -205: ok 3853 # correct ring bond data -205: ok 3854 # correct ring bond data -205: ok 3855 # correct ring bond data -205: ok 3856 # correct ring bond data -205: ok 3857 # correct ring bond data -205: ok 3858 # correct ring bond data -205: ok 3859 # correct ring bond data -205: ok 3860 # correct ring bond data -205: ok 3861 # correct ring bond data -205: ok 3862 # correct ring bond data -205: ok 3863 # SSSR size matches reference -205: ok 3864 # correct SSSR count -205: ok 3865 # ring membership passed -205: ok 3866 # correct SSSR count -205: ok 3867 # ring membership passed -205: ok 3868 # correct SSSR count -205: ok 3869 # ring membership passed -205: ok 3870 # correct SSSR count -205: ok 3871 # ring membership passed -205: ok 3872 # correct SSSR count -205: ok 3873 # ring membership passed -205: ok 3874 # correct SSSR count -205: ok 3875 # ring membership passed -205: ok 3876 # correct SSSR count -205: ok 3877 # ring membership passed -205: ok 3878 # correct SSSR count -205: ok 3879 # ring membership passed -205: ok 3880 # correct SSSR count -205: ok 3881 # ring membership passed -205: ok 3882 # correct SSSR count -205: ok 3883 # ring membership passed -205: ok 3884 # correct SSSR count -205: ok 3885 # ring membership passed -205: ok 3886 # correct SSSR count -205: ok 3887 # ring membership passed -205: ok 3888 # correct SSSR count -205: ok 3889 # ring membership passed -205: ok 3890 # correct SSSR count -205: ok 3891 # ring membership passed -205: ok 3892 # correct SSSR count -205: ok 3893 # ring membership passed -205: ok 3894 # correct SSSR count -205: ok 3895 # ring membership passed -205: ok 3896 # correct SSSR count -205: ok 3897 # ring membership passed -205: ok 3898 # correct SSSR count -205: ok 3899 # ring membership passed -205: ok 3900 # correct SSSR count -205: ok 3901 # ring membership passed -205: ok 3902 # correct SSSR count -205: ok 3903 # ring membership passed -205: ok 3904 # correct SSSR count -205: ok 3905 # ring membership passed -205: ok 3906 # correct SSSR count -205: ok 3907 # ring membership passed -205: ok 3908 # correct ring bond data -205: ok 3909 # correct ring bond data -205: ok 3910 # correct ring bond data -205: ok 3911 # correct ring bond data -205: ok 3912 # correct ring bond data -205: ok 3913 # correct ring bond data -205: ok 3914 # correct ring bond data -205: ok 3915 # correct ring bond data -205: ok 3916 # correct ring bond data -205: ok 3917 # correct ring bond data -205: ok 3918 # correct ring bond data -205: ok 3919 # correct ring bond data -205: ok 3920 # correct ring bond data -205: ok 3921 # correct ring bond data -205: ok 3922 # correct ring bond data -205: ok 3923 # correct ring bond data -205: ok 3924 # correct ring bond data -205: ok 3925 # correct ring bond data -205: ok 3926 # correct ring bond data -205: ok 3927 # correct ring bond data -205: ok 3928 # correct ring bond data -205: ok 3929 # correct ring bond data -205: ok 3930 # correct ring bond data -205: ok 3931 # SSSR size matches reference -205: ok 3932 # correct SSSR count -205: ok 3933 # ring membership passed -205: ok 3934 # correct SSSR count -205: ok 3935 # ring membership passed -205: ok 3936 # correct SSSR count -205: ok 3937 # ring membership passed -205: ok 3938 # correct SSSR count -205: ok 3939 # ring membership passed -205: ok 3940 # correct SSSR count -205: ok 3941 # ring membership passed -205: ok 3942 # correct SSSR count -205: ok 3943 # ring membership passed -205: ok 3944 # correct SSSR count -205: ok 3945 # ring membership passed -205: ok 3946 # correct SSSR count -205: ok 3947 # ring membership passed -205: ok 3948 # correct SSSR count -205: ok 3949 # ring membership passed -205: ok 3950 # correct SSSR count -205: ok 3951 # ring membership passed -205: ok 3952 # correct SSSR count -205: ok 3953 # ring membership passed -205: ok 3954 # correct SSSR count -205: ok 3955 # ring membership passed -205: ok 3956 # correct SSSR count -205: ok 3957 # ring membership passed -205: ok 3958 # correct SSSR count -205: ok 3959 # ring membership passed -205: ok 3960 # correct SSSR count -205: ok 3961 # ring membership passed -205: ok 3962 # correct SSSR count -205: ok 3963 # ring membership passed -205: ok 3964 # correct SSSR count -205: ok 3965 # ring membership passed -205: ok 3966 # correct SSSR count -205: ok 3967 # ring membership passed -205: ok 3968 # correct SSSR count -205: ok 3969 # ring membership passed -205: ok 3970 # correct SSSR count -205: ok 3971 # ring membership passed -205: ok 3972 # correct SSSR count -205: ok 3973 # ring membership passed -205: ok 3974 # correct ring bond data -205: ok 3975 # correct ring bond data -205: ok 3976 # correct ring bond data -205: ok 3977 # correct ring bond data -205: ok 3978 # correct ring bond data -205: ok 3979 # correct ring bond data -205: ok 3980 # correct ring bond data -205: ok 3981 # correct ring bond data -205: ok 3982 # correct ring bond data -205: ok 3983 # correct ring bond data -205: ok 3984 # correct ring bond data -205: ok 3985 # correct ring bond data -205: ok 3986 # correct ring bond data -205: ok 3987 # SSSR size matches reference -205: ok 3988 # correct SSSR count -205: ok 3989 # ring membership passed -205: ok 3990 # correct SSSR count -205: ok 3991 # ring membership passed -205: ok 3992 # correct SSSR count -205: ok 3993 # ring membership passed -205: ok 3994 # correct SSSR count -205: ok 3995 # ring membership passed -205: ok 3996 # correct SSSR count -205: ok 3997 # ring membership passed -205: ok 3998 # correct SSSR count -205: ok 3999 # ring membership passed -205: ok 4000 # correct SSSR count -205: ok 4001 # ring membership passed -205: ok 4002 # correct SSSR count -205: ok 4003 # ring membership passed -205: ok 4004 # correct SSSR count -205: ok 4005 # ring membership passed -205: ok 4006 # correct SSSR count -205: ok 4007 # ring membership passed -205: ok 4008 # correct SSSR count -205: ok 4009 # ring membership passed -205: ok 4010 # correct SSSR count -205: ok 4011 # ring membership passed -205: ok 4012 # correct SSSR count -205: ok 4013 # ring membership passed -205: ok 4014 # correct ring bond data -205: ok 4015 # correct ring bond data -205: ok 4016 # correct ring bond data -205: ok 4017 # correct ring bond data -205: ok 4018 # correct ring bond data -205: ok 4019 # correct ring bond data -205: ok 4020 # correct ring bond data -205: ok 4021 # correct ring bond data -205: ok 4022 # correct ring bond data -205: ok 4023 # correct ring bond data -205: ok 4024 # correct ring bond data -205: ok 4025 # correct ring bond data -205: ok 4026 # correct ring bond data -205: ok 4027 # correct ring bond data -205: ok 4028 # correct ring bond data -205: ok 4029 # correct ring bond data -205: ok 4030 # correct ring bond data -205: ok 4031 # correct ring bond data -205: ok 4032 # correct ring bond data -205: ok 4033 # correct ring bond data -205: ok 4034 # correct ring bond data -205: ok 4035 # correct ring bond data -205: ok 4036 # correct ring bond data -205: ok 4037 # SSSR size matches reference -205: ok 4038 # correct SSSR count -205: ok 4039 # ring membership passed -205: ok 4040 # correct SSSR count -205: ok 4041 # ring membership passed -205: ok 4042 # correct SSSR count -205: ok 4043 # ring membership passed -205: ok 4044 # correct SSSR count -205: ok 4045 # ring membership passed -205: ok 4046 # correct SSSR count -205: ok 4047 # ring membership passed -205: ok 4048 # correct SSSR count -205: ok 4049 # ring membership passed -205: ok 4050 # correct SSSR count -205: ok 4051 # ring membership passed -205: ok 4052 # correct SSSR count -205: ok 4053 # ring membership passed -205: ok 4054 # correct SSSR count -205: ok 4055 # ring membership passed -205: ok 4056 # correct SSSR count -205: ok 4057 # ring membership passed -205: ok 4058 # correct SSSR count -205: ok 4059 # ring membership passed -205: ok 4060 # correct SSSR count -205: ok 4061 # ring membership passed -205: ok 4062 # correct SSSR count -205: ok 4063 # ring membership passed -205: ok 4064 # correct SSSR count -205: ok 4065 # ring membership passed -205: ok 4066 # correct SSSR count -205: ok 4067 # ring membership passed -205: ok 4068 # correct SSSR count -205: ok 4069 # ring membership passed -205: ok 4070 # correct SSSR count -205: ok 4071 # ring membership passed -205: ok 4072 # correct SSSR count -205: ok 4073 # ring membership passed -205: ok 4074 # correct SSSR count -205: ok 4075 # ring membership passed -205: ok 4076 # correct SSSR count -205: ok 4077 # ring membership passed -205: ok 4078 # correct SSSR count -205: ok 4079 # ring membership passed -205: ok 4080 # correct ring bond data -205: ok 4081 # correct ring bond data -205: ok 4082 # correct ring bond data -205: ok 4083 # correct ring bond data -205: ok 4084 # correct ring bond data -205: ok 4085 # correct ring bond data -205: ok 4086 # correct ring bond data -205: ok 4087 # correct ring bond data -205: ok 4088 # correct ring bond data -205: ok 4089 # correct ring bond data -205: ok 4090 # correct ring bond data -205: ok 4091 # correct ring bond data -205: ok 4092 # correct ring bond data -205: ok 4093 # correct ring bond data -205: ok 4094 # correct ring bond data -205: ok 4095 # correct ring bond data -205: ok 4096 # correct ring bond data -205: ok 4097 # SSSR size matches reference -205: ok 4098 # correct SSSR count -205: ok 4099 # ring membership passed -205: ok 4100 # correct SSSR count -205: ok 4101 # ring membership passed -205: ok 4102 # correct SSSR count -205: ok 4103 # ring membership passed -205: ok 4104 # correct SSSR count -205: ok 4105 # ring membership passed -205: ok 4106 # correct SSSR count -205: ok 4107 # ring membership passed -205: ok 4108 # correct SSSR count -205: ok 4109 # ring membership passed -205: ok 4110 # correct SSSR count -205: ok 4111 # ring membership passed -205: ok 4112 # correct SSSR count -205: ok 4113 # ring membership passed -205: ok 4114 # correct SSSR count -205: ok 4115 # ring membership passed -205: ok 4116 # correct SSSR count -205: ok 4117 # ring membership passed -205: ok 4118 # correct SSSR count -205: ok 4119 # ring membership passed -205: ok 4120 # correct SSSR count -205: ok 4121 # ring membership passed -205: ok 4122 # correct SSSR count -205: ok 4123 # ring membership passed -205: ok 4124 # correct SSSR count -205: ok 4125 # ring membership passed -205: ok 4126 # correct SSSR count -205: ok 4127 # ring membership passed -205: ok 4128 # correct SSSR count -205: ok 4129 # ring membership passed -205: ok 4130 # correct ring bond data -205: ok 4131 # correct ring bond data -205: ok 4132 # correct ring bond data -205: ok 4133 # correct ring bond data -205: ok 4134 # correct ring bond data -205: ok 4135 # correct ring bond data -205: ok 4136 # correct ring bond data -205: ok 4137 # correct ring bond data -205: ok 4138 # correct ring bond data -205: ok 4139 # correct ring bond data -205: ok 4140 # correct ring bond data -205: ok 4141 # correct ring bond data -205: ok 4142 # correct ring bond data -205: ok 4143 # correct ring bond data -205: ok 4144 # correct ring bond data -205: ok 4145 # correct ring bond data -205: ok 4146 # correct ring bond data -205: ok 4147 # correct ring bond data -205: ok 4148 # correct ring bond data -205: ok 4149 # correct ring bond data -205: ok 4150 # correct ring bond data -205: ok 4151 # correct ring bond data -205: ok 4152 # correct ring bond data -205: ok 4153 # correct ring bond data -205: ok 4154 # SSSR size matches reference -205: ok 4155 # correct SSSR count -205: ok 4156 # ring membership passed -205: ok 4157 # correct SSSR count -205: ok 4158 # ring membership passed -205: ok 4159 # correct SSSR count -205: ok 4160 # ring membership passed -205: ok 4161 # correct SSSR count -205: ok 4162 # ring membership passed -205: ok 4163 # correct SSSR count -205: ok 4164 # ring membership passed -205: ok 4165 # correct SSSR count -205: ok 4166 # ring membership passed -205: ok 4167 # correct SSSR count -205: ok 4168 # ring membership passed -205: ok 4169 # correct SSSR count -205: ok 4170 # ring membership passed -205: ok 4171 # correct SSSR count -205: ok 4172 # ring membership passed -205: ok 4173 # correct SSSR count -205: ok 4174 # ring membership passed -205: ok 4175 # correct SSSR count -205: ok 4176 # ring membership passed -205: ok 4177 # correct SSSR count -205: ok 4178 # ring membership passed -205: ok 4179 # correct SSSR count -205: ok 4180 # ring membership passed -205: ok 4181 # correct SSSR count -205: ok 4182 # ring membership passed -205: ok 4183 # correct SSSR count -205: ok 4184 # ring membership passed -205: ok 4185 # correct SSSR count -205: ok 4186 # ring membership passed -205: ok 4187 # correct SSSR count -205: ok 4188 # ring membership passed -205: ok 4189 # correct SSSR count -205: ok 4190 # ring membership passed -205: ok 4191 # correct SSSR count -205: ok 4192 # ring membership passed -205: ok 4193 # correct SSSR count -205: ok 4194 # ring membership passed -205: ok 4195 # correct SSSR count -205: ok 4196 # ring membership passed -205: ok 4197 # correct SSSR count -205: ok 4198 # ring membership passed -205: ok 4199 # correct ring bond data -205: ok 4200 # correct ring bond data -205: ok 4201 # correct ring bond data -205: ok 4202 # correct ring bond data -205: ok 4203 # correct ring bond data -205: ok 4204 # correct ring bond data -205: ok 4205 # correct ring bond data -205: ok 4206 # correct ring bond data -205: ok 4207 # correct ring bond data -205: ok 4208 # correct ring bond data -205: ok 4209 # correct ring bond data -205: ok 4210 # correct ring bond data -205: ok 4211 # correct ring bond data -205: ok 4212 # correct ring bond data -205: ok 4213 # correct ring bond data -205: ok 4214 # correct ring bond data -205: ok 4215 # correct ring bond data -205: ok 4216 # SSSR size matches reference -205: ok 4217 # correct SSSR count -205: ok 4218 # ring membership passed -205: ok 4219 # correct SSSR count -205: ok 4220 # ring membership passed -205: ok 4221 # correct SSSR count -205: ok 4222 # ring membership passed -205: ok 4223 # correct SSSR count -205: ok 4224 # ring membership passed -205: ok 4225 # correct SSSR count -205: ok 4226 # ring membership passed -205: ok 4227 # correct SSSR count -205: ok 4228 # ring membership passed -205: ok 4229 # correct SSSR count -205: ok 4230 # ring membership passed -205: ok 4231 # correct SSSR count -205: ok 4232 # ring membership passed -205: ok 4233 # correct SSSR count -205: ok 4234 # ring membership passed -205: ok 4235 # correct SSSR count -205: ok 4236 # ring membership passed -205: ok 4237 # correct SSSR count -205: ok 4238 # ring membership passed -205: ok 4239 # correct SSSR count -205: ok 4240 # ring membership passed -205: ok 4241 # correct SSSR count -205: ok 4242 # ring membership passed -205: ok 4243 # correct SSSR count -205: ok 4244 # ring membership passed -205: ok 4245 # correct SSSR count -205: ok 4246 # ring membership passed -205: ok 4247 # correct SSSR count -205: ok 4248 # ring membership passed -205: ok 4249 # correct ring bond data -205: ok 4250 # correct ring bond data -205: ok 4251 # correct ring bond data -205: ok 4252 # correct ring bond data -205: ok 4253 # correct ring bond data -205: ok 4254 # correct ring bond data -205: ok 4255 # correct ring bond data -205: ok 4256 # correct ring bond data -205: ok 4257 # correct ring bond data -205: ok 4258 # correct ring bond data -205: ok 4259 # correct ring bond data -205: ok 4260 # correct ring bond data -205: ok 4261 # correct ring bond data -205: ok 4262 # correct ring bond data -205: ok 4263 # correct ring bond data -205: ok 4264 # correct ring bond data -205: ok 4265 # correct ring bond data -205: ok 4266 # correct ring bond data -205: ok 4267 # SSSR size matches reference -205: ok 4268 # correct SSSR count -205: ok 4269 # ring membership passed -205: ok 4270 # correct SSSR count -205: ok 4271 # ring membership passed -205: ok 4272 # correct SSSR count -205: ok 4273 # ring membership passed -205: ok 4274 # correct SSSR count -205: ok 4275 # ring membership passed -205: ok 4276 # correct SSSR count -205: ok 4277 # ring membership passed -205: ok 4278 # correct SSSR count -205: ok 4279 # ring membership passed -205: ok 4280 # correct SSSR count -205: ok 4281 # ring membership passed -205: ok 4282 # correct SSSR count -205: ok 4283 # ring membership passed -205: ok 4284 # correct SSSR count -205: ok 4285 # ring membership passed -205: ok 4286 # correct SSSR count -205: ok 4287 # ring membership passed -205: ok 4288 # correct SSSR count -205: ok 4289 # ring membership passed -205: ok 4290 # correct SSSR count -205: ok 4291 # ring membership passed -205: ok 4292 # correct SSSR count -205: ok 4293 # ring membership passed -205: ok 4294 # correct SSSR count -205: ok 4295 # ring membership passed -205: ok 4296 # correct SSSR count -205: ok 4297 # ring membership passed -205: ok 4298 # correct SSSR count -205: ok 4299 # ring membership passed -205: ok 4300 # correct SSSR count -205: ok 4301 # ring membership passed -205: ok 4302 # correct ring bond data -205: ok 4303 # correct ring bond data -205: ok 4304 # correct ring bond data -205: ok 4305 # correct ring bond data -205: ok 4306 # correct ring bond data -205: ok 4307 # correct ring bond data -205: ok 4308 # correct ring bond data -205: ok 4309 # correct ring bond data -205: ok 4310 # correct ring bond data -205: ok 4311 # correct ring bond data -205: ok 4312 # correct ring bond data -205: ok 4313 # correct ring bond data -205: ok 4314 # correct ring bond data -205: ok 4315 # correct ring bond data -205: ok 4316 # correct ring bond data -205: ok 4317 # correct ring bond data -205: ok 4318 # correct ring bond data -205: ok 4319 # correct ring bond data -205: ok 4320 # correct ring bond data -205: ok 4321 # SSSR size matches reference -205: ok 4322 # correct SSSR count -205: ok 4323 # ring membership passed -205: ok 4324 # correct SSSR count -205: ok 4325 # ring membership passed -205: ok 4326 # correct SSSR count -205: ok 4327 # ring membership passed -205: ok 4328 # correct SSSR count -205: ok 4329 # ring membership passed -205: ok 4330 # correct SSSR count -205: ok 4331 # ring membership passed -205: ok 4332 # correct SSSR count -205: ok 4333 # ring membership passed -205: ok 4334 # correct SSSR count -205: ok 4335 # ring membership passed -205: ok 4336 # correct SSSR count -205: ok 4337 # ring membership passed -205: ok 4338 # correct SSSR count -205: ok 4339 # ring membership passed -205: ok 4340 # correct SSSR count -205: ok 4341 # ring membership passed -205: ok 4342 # correct SSSR count -205: ok 4343 # ring membership passed -205: ok 4344 # correct SSSR count -205: ok 4345 # ring membership passed -205: ok 4346 # correct SSSR count -205: ok 4347 # ring membership passed -205: ok 4348 # correct SSSR count -205: ok 4349 # ring membership passed -205: ok 4350 # correct SSSR count -205: ok 4351 # ring membership passed -205: ok 4352 # correct SSSR count -205: ok 4353 # ring membership passed -205: ok 4354 # correct SSSR count -205: ok 4355 # ring membership passed -205: ok 4356 # correct SSSR count -205: ok 4357 # ring membership passed -205: ok 4358 # correct ring bond data -205: ok 4359 # correct ring bond data -205: ok 4360 # correct ring bond data -205: ok 4361 # correct ring bond data -205: ok 4362 # correct ring bond data -205: ok 4363 # correct ring bond data -205: ok 4364 # correct ring bond data -205: ok 4365 # correct ring bond data -205: ok 4366 # correct ring bond data -205: ok 4367 # correct ring bond data -205: ok 4368 # correct ring bond data -205: ok 4369 # correct ring bond data -205: ok 4370 # correct ring bond data -205: ok 4371 # correct ring bond data -205: ok 4372 # correct ring bond data -205: ok 4373 # correct ring bond data -205: ok 4374 # correct ring bond data -205: ok 4375 # correct ring bond data -205: ok 4376 # correct ring bond data -205: ok 4377 # correct ring bond data -205: ok 4378 # SSSR size matches reference -205: ok 4379 # correct SSSR count -205: ok 4380 # ring membership passed -205: ok 4381 # correct SSSR count -205: ok 4382 # ring membership passed -205: ok 4383 # correct SSSR count -205: ok 4384 # ring membership passed -205: ok 4385 # correct SSSR count -205: ok 4386 # ring membership passed -205: ok 4387 # correct SSSR count -205: ok 4388 # ring membership passed -205: ok 4389 # correct SSSR count -205: ok 4390 # ring membership passed -205: ok 4391 # correct SSSR count -205: ok 4392 # ring membership passed -205: ok 4393 # correct SSSR count -205: ok 4394 # ring membership passed -205: ok 4395 # correct SSSR count -205: ok 4396 # ring membership passed -205: ok 4397 # correct SSSR count -205: ok 4398 # ring membership passed -205: ok 4399 # correct SSSR count -205: ok 4400 # ring membership passed -205: ok 4401 # correct SSSR count -205: ok 4402 # ring membership passed -205: ok 4403 # correct SSSR count -205: ok 4404 # ring membership passed -205: ok 4405 # correct SSSR count -205: ok 4406 # ring membership passed -205: ok 4407 # correct SSSR count -205: ok 4408 # ring membership passed -205: ok 4409 # correct SSSR count -205: ok 4410 # ring membership passed -205: ok 4411 # correct SSSR count -205: ok 4412 # ring membership passed -205: ok 4413 # correct SSSR count -205: ok 4414 # ring membership passed -205: ok 4415 # correct SSSR count -205: ok 4416 # ring membership passed -205: ok 4417 # correct ring bond data -205: ok 4418 # correct ring bond data -205: ok 4419 # correct ring bond data -205: ok 4420 # correct ring bond data -205: ok 4421 # correct ring bond data -205: ok 4422 # correct ring bond data -205: ok 4423 # correct ring bond data -205: ok 4424 # correct ring bond data -205: ok 4425 # correct ring bond data -205: ok 4426 # correct ring bond data -205: ok 4427 # correct ring bond data -205: ok 4428 # correct ring bond data -205: ok 4429 # correct ring bond data -205: ok 4430 # correct ring bond data -205: ok 4431 # correct ring bond data -205: ok 4432 # correct ring bond data -205: ok 4433 # correct ring bond data -205: ok 4434 # correct ring bond data -205: ok 4435 # correct ring bond data -205: ok 4436 # correct ring bond data -205: ok 4437 # SSSR size matches reference -205: ok 4438 # correct SSSR count -205: ok 4439 # ring membership passed -205: ok 4440 # correct SSSR count -205: ok 4441 # ring membership passed -205: ok 4442 # correct SSSR count -205: ok 4443 # ring membership passed -205: ok 4444 # correct SSSR count -205: ok 4445 # ring membership passed -205: ok 4446 # correct SSSR count -205: ok 4447 # ring membership passed -205: ok 4448 # correct SSSR count -205: ok 4449 # ring membership passed -205: ok 4450 # correct SSSR count -205: ok 4451 # ring membership passed -205: ok 4452 # correct SSSR count -205: ok 4453 # ring membership passed -205: ok 4454 # correct SSSR count -205: ok 4455 # ring membership passed -205: ok 4456 # correct SSSR count -205: ok 4457 # ring membership passed -205: ok 4458 # correct SSSR count -205: ok 4459 # ring membership passed -205: ok 4460 # correct SSSR count -205: ok 4461 # ring membership passed -205: ok 4462 # correct SSSR count -205: ok 4463 # ring membership passed -205: ok 4464 # correct SSSR count -205: ok 4465 # ring membership passed -205: ok 4466 # correct SSSR count -205: ok 4467 # ring membership passed -205: ok 4468 # correct SSSR count -205: ok 4469 # ring membership passed -205: ok 4470 # correct SSSR count -205: ok 4471 # ring membership passed -205: ok 4472 # correct SSSR count -205: ok 4473 # ring membership passed -205: ok 4474 # correct SSSR count -205: ok 4475 # ring membership passed -205: ok 4476 # correct ring bond data -205: ok 4477 # correct ring bond data -205: ok 4478 # correct ring bond data -205: ok 4479 # correct ring bond data -205: ok 4480 # correct ring bond data -205: ok 4481 # correct ring bond data -205: ok 4482 # correct ring bond data -205: ok 4483 # correct ring bond data -205: ok 4484 # correct ring bond data -205: ok 4485 # correct ring bond data -205: ok 4486 # correct ring bond data -205: ok 4487 # correct ring bond data -205: ok 4488 # correct ring bond data -205: ok 4489 # correct ring bond data -205: ok 4490 # correct ring bond data -205: ok 4491 # correct ring bond data -205: ok 4492 # correct ring bond data -205: ok 4493 # correct ring bond data -205: ok 4494 # correct ring bond data -205: ok 4495 # correct ring bond data -205: ok 4496 # correct ring bond data -205: ok 4497 # SSSR size matches reference -205: ok 4498 # correct SSSR count -205: ok 4499 # ring membership passed -205: ok 4500 # correct SSSR count -205: ok 4501 # ring membership passed -205: ok 4502 # correct SSSR count -205: ok 4503 # ring membership passed -205: ok 4504 # correct SSSR count -205: ok 4505 # ring membership passed -205: ok 4506 # correct SSSR count -205: ok 4507 # ring membership passed -205: ok 4508 # correct SSSR count -205: ok 4509 # ring membership passed -205: ok 4510 # correct SSSR count -205: ok 4511 # ring membership passed -205: ok 4512 # correct SSSR count -205: ok 4513 # ring membership passed -205: ok 4514 # correct SSSR count -205: ok 4515 # ring membership passed -205: ok 4516 # correct SSSR count -205: ok 4517 # ring membership passed -205: ok 4518 # correct SSSR count -205: ok 4519 # ring membership passed -205: ok 4520 # correct SSSR count -205: ok 4521 # ring membership passed -205: ok 4522 # correct SSSR count -205: ok 4523 # ring membership passed -205: ok 4524 # correct SSSR count -205: ok 4525 # ring membership passed -205: ok 4526 # correct SSSR count -205: ok 4527 # ring membership passed -205: ok 4528 # correct SSSR count -205: ok 4529 # ring membership passed -205: ok 4530 # correct SSSR count -205: ok 4531 # ring membership passed -205: ok 4532 # correct SSSR count -205: ok 4533 # ring membership passed -205: ok 4534 # correct SSSR count -205: ok 4535 # ring membership passed -205: ok 4536 # correct SSSR count -205: ok 4537 # ring membership passed -205: ok 4538 # correct ring bond data -205: ok 4539 # correct ring bond data -205: ok 4540 # correct ring bond data -205: ok 4541 # correct ring bond data -205: ok 4542 # correct ring bond data -205: ok 4543 # correct ring bond data -205: ok 4544 # correct ring bond data -205: ok 4545 # correct ring bond data -205: ok 4546 # correct ring bond data -205: ok 4547 # correct ring bond data -205: ok 4548 # correct ring bond data -205: ok 4549 # correct ring bond data -205: ok 4550 # correct ring bond data -205: ok 4551 # correct ring bond data -205: ok 4552 # correct ring bond data -205: ok 4553 # correct ring bond data -205: ok 4554 # correct ring bond data -205: ok 4555 # correct ring bond data -205: ok 4556 # correct ring bond data -205: ok 4557 # correct ring bond data -205: ok 4558 # correct ring bond data -205: ok 4559 # SSSR size matches reference -205: ok 4560 # correct SSSR count -205: ok 4561 # ring membership passed -205: ok 4562 # correct SSSR count -205: ok 4563 # ring membership passed -205: ok 4564 # correct SSSR count -205: ok 4565 # ring membership passed -205: ok 4566 # correct SSSR count -205: ok 4567 # ring membership passed -205: ok 4568 # correct SSSR count -205: ok 4569 # ring membership passed -205: ok 4570 # correct SSSR count -205: ok 4571 # ring membership passed -205: ok 4572 # correct SSSR count -205: ok 4573 # ring membership passed -205: ok 4574 # correct SSSR count -205: ok 4575 # ring membership passed -205: ok 4576 # correct SSSR count -205: ok 4577 # ring membership passed -205: ok 4578 # correct SSSR count -205: ok 4579 # ring membership passed -205: ok 4580 # correct SSSR count -205: ok 4581 # ring membership passed -205: ok 4582 # correct SSSR count -205: ok 4583 # ring membership passed -205: ok 4584 # correct SSSR count -205: ok 4585 # ring membership passed -205: ok 4586 # correct SSSR count -205: ok 4587 # ring membership passed -205: ok 4588 # correct SSSR count -205: ok 4589 # ring membership passed -205: ok 4590 # correct SSSR count -205: ok 4591 # ring membership passed -205: ok 4592 # correct SSSR count -205: ok 4593 # ring membership passed -205: ok 4594 # correct SSSR count -205: ok 4595 # ring membership passed -205: ok 4596 # correct SSSR count -205: ok 4597 # ring membership passed -205: ok 4598 # correct SSSR count -205: ok 4599 # ring membership passed -205: ok 4600 # correct ring bond data -205: ok 4601 # correct ring bond data -205: ok 4602 # correct ring bond data -205: ok 4603 # correct ring bond data -205: ok 4604 # correct ring bond data -205: ok 4605 # correct ring bond data -205: ok 4606 # correct ring bond data -205: ok 4607 # correct ring bond data -205: ok 4608 # correct ring bond data -205: ok 4609 # correct ring bond data -205: ok 4610 # correct ring bond data -205: ok 4611 # correct ring bond data -205: ok 4612 # correct ring bond data -205: ok 4613 # correct ring bond data -205: ok 4614 # correct ring bond data -205: ok 4615 # correct ring bond data -205: ok 4616 # correct ring bond data -205: ok 4617 # correct ring bond data -205: ok 4618 # correct ring bond data -205: ok 4619 # correct ring bond data -205: ok 4620 # correct ring bond data -205: ok 4621 # SSSR size matches reference -205: ok 4622 # correct SSSR count -205: ok 4623 # ring membership passed -205: ok 4624 # correct SSSR count -205: ok 4625 # ring membership passed -205: ok 4626 # correct SSSR count -205: ok 4627 # ring membership passed -205: ok 4628 # correct SSSR count -205: ok 4629 # ring membership passed -205: ok 4630 # correct SSSR count -205: ok 4631 # ring membership passed -205: ok 4632 # correct SSSR count -205: ok 4633 # ring membership passed -205: ok 4634 # correct SSSR count -205: ok 4635 # ring membership passed -205: ok 4636 # correct SSSR count -205: ok 4637 # ring membership passed -205: ok 4638 # correct SSSR count -205: ok 4639 # ring membership passed -205: ok 4640 # correct SSSR count -205: ok 4641 # ring membership passed -205: ok 4642 # correct SSSR count -205: ok 4643 # ring membership passed -205: ok 4644 # correct SSSR count -205: ok 4645 # ring membership passed -205: ok 4646 # correct SSSR count -205: ok 4647 # ring membership passed -205: ok 4648 # correct SSSR count -205: ok 4649 # ring membership passed -205: ok 4650 # correct SSSR count -205: ok 4651 # ring membership passed -205: ok 4652 # correct SSSR count -205: ok 4653 # ring membership passed -205: ok 4654 # correct SSSR count -205: ok 4655 # ring membership passed -205: ok 4656 # correct SSSR count -205: ok 4657 # ring membership passed -205: ok 4658 # correct SSSR count -205: ok 4659 # ring membership passed -205: ok 4660 # correct SSSR count -205: ok 4661 # ring membership passed -205: ok 4662 # correct ring bond data -205: ok 4663 # correct ring bond data -205: ok 4664 # correct ring bond data -205: ok 4665 # correct ring bond data -205: ok 4666 # correct ring bond data -205: ok 4667 # correct ring bond data -205: ok 4668 # correct ring bond data -205: ok 4669 # correct ring bond data -205: ok 4670 # correct ring bond data -205: ok 4671 # correct ring bond data -205: ok 4672 # correct ring bond data -205: ok 4673 # correct ring bond data -205: ok 4674 # correct ring bond data -205: ok 4675 # correct ring bond data -205: ok 4676 # correct ring bond data -205: ok 4677 # SSSR size matches reference -205: ok 4678 # correct SSSR count -205: ok 4679 # ring membership passed -205: ok 4680 # correct SSSR count -205: ok 4681 # ring membership passed -205: ok 4682 # correct SSSR count -205: ok 4683 # ring membership passed -205: ok 4684 # correct SSSR count -205: ok 4685 # ring membership passed -205: ok 4686 # correct SSSR count -205: ok 4687 # ring membership passed -205: ok 4688 # correct SSSR count -205: ok 4689 # ring membership passed -205: ok 4690 # correct SSSR count -205: ok 4691 # ring membership passed -205: ok 4692 # correct SSSR count -205: ok 4693 # ring membership passed -205: ok 4694 # correct SSSR count -205: ok 4695 # ring membership passed -205: ok 4696 # correct SSSR count -205: ok 4697 # ring membership passed -205: ok 4698 # correct SSSR count -205: ok 4699 # ring membership passed -205: ok 4700 # correct SSSR count -205: ok 4701 # ring membership passed -205: ok 4702 # correct SSSR count -205: ok 4703 # ring membership passed -205: ok 4704 # correct SSSR count -205: ok 4705 # ring membership passed -205: ok 4706 # correct ring bond data -205: ok 4707 # correct ring bond data -205: ok 4708 # correct ring bond data -205: ok 4709 # correct ring bond data -205: ok 4710 # correct ring bond data -205: ok 4711 # correct ring bond data -205: ok 4712 # correct ring bond data -205: ok 4713 # correct ring bond data -205: ok 4714 # correct ring bond data -205: ok 4715 # correct ring bond data -205: ok 4716 # correct ring bond data -205: ok 4717 # correct ring bond data -205: ok 4718 # correct ring bond data -205: ok 4719 # correct ring bond data -205: ok 4720 # correct ring bond data -205: ok 4721 # correct ring bond data -205: ok 4722 # correct ring bond data -205: ok 4723 # correct ring bond data -205: ok 4724 # SSSR size matches reference -205: ok 4725 # correct SSSR count -205: ok 4726 # ring membership passed -205: ok 4727 # correct SSSR count -205: ok 4728 # ring membership passed -205: ok 4729 # correct SSSR count -205: ok 4730 # ring membership passed -205: ok 4731 # correct SSSR count -205: ok 4732 # ring membership passed -205: ok 4733 # correct SSSR count -205: ok 4734 # ring membership passed -205: ok 4735 # correct SSSR count -205: ok 4736 # ring membership passed -205: ok 4737 # correct SSSR count -205: ok 4738 # ring membership passed -205: ok 4739 # correct SSSR count -205: ok 4740 # ring membership passed -205: ok 4741 # correct SSSR count -205: ok 4742 # ring membership passed -205: ok 4743 # correct SSSR count -205: ok 4744 # ring membership passed -205: ok 4745 # correct SSSR count -205: ok 4746 # ring membership passed -205: ok 4747 # correct SSSR count -205: ok 4748 # ring membership passed -205: ok 4749 # correct SSSR count -205: ok 4750 # ring membership passed -205: ok 4751 # correct SSSR count -205: ok 4752 # ring membership passed -205: ok 4753 # correct SSSR count -205: ok 4754 # ring membership passed -205: ok 4755 # correct SSSR count -205: ok 4756 # ring membership passed -205: ok 4757 # correct SSSR count -205: ok 4758 # ring membership passed -205: ok 4759 # correct ring bond data -205: ok 4760 # correct ring bond data -205: ok 4761 # correct ring bond data -205: ok 4762 # correct ring bond data -205: ok 4763 # correct ring bond data -205: ok 4764 # correct ring bond data -205: ok 4765 # correct ring bond data -205: ok 4766 # correct ring bond data -205: ok 4767 # correct ring bond data -205: ok 4768 # correct ring bond data -205: ok 4769 # correct ring bond data -205: ok 4770 # correct ring bond data -205: ok 4771 # correct ring bond data -205: ok 4772 # correct ring bond data -205: ok 4773 # correct ring bond data -205: ok 4774 # correct ring bond data -205: ok 4775 # correct ring bond data -205: ok 4776 # correct ring bond data -205: ok 4777 # SSSR size matches reference -205: ok 4778 # correct SSSR count -205: ok 4779 # ring membership passed -205: ok 4780 # correct SSSR count -205: ok 4781 # ring membership passed -205: ok 4782 # correct SSSR count -205: ok 4783 # ring membership passed -205: ok 4784 # correct SSSR count -205: ok 4785 # ring membership passed -205: ok 4786 # correct SSSR count -205: ok 4787 # ring membership passed -205: ok 4788 # correct SSSR count -205: ok 4789 # ring membership passed -205: ok 4790 # correct SSSR count -205: ok 4791 # ring membership passed -205: ok 4792 # correct SSSR count -205: ok 4793 # ring membership passed -205: ok 4794 # correct SSSR count -205: ok 4795 # ring membership passed -205: ok 4796 # correct SSSR count -205: ok 4797 # ring membership passed -205: ok 4798 # correct SSSR count -205: ok 4799 # ring membership passed -205: ok 4800 # correct SSSR count -205: ok 4801 # ring membership passed -205: ok 4802 # correct SSSR count -205: ok 4803 # ring membership passed -205: ok 4804 # correct SSSR count -205: ok 4805 # ring membership passed -205: ok 4806 # correct SSSR count -205: ok 4807 # ring membership passed -205: ok 4808 # correct SSSR count -205: ok 4809 # ring membership passed -205: ok 4810 # correct SSSR count -205: ok 4811 # ring membership passed -205: ok 4812 # correct ring bond data -205: ok 4813 # correct ring bond data -205: ok 4814 # correct ring bond data -205: ok 4815 # correct ring bond data -205: ok 4816 # correct ring bond data -205: ok 4817 # correct ring bond data -205: ok 4818 # correct ring bond data -205: ok 4819 # correct ring bond data -205: ok 4820 # correct ring bond data -205: ok 4821 # correct ring bond data -205: ok 4822 # correct ring bond data -205: ok 4823 # correct ring bond data -205: ok 4824 # correct ring bond data -205: ok 4825 # correct ring bond data -205: ok 4826 # correct ring bond data -205: ok 4827 # correct ring bond data -205: ok 4828 # correct ring bond data -205: ok 4829 # correct ring bond data -205: ok 4830 # correct ring bond data -205: ok 4831 # correct ring bond data -205: ok 4832 # SSSR size matches reference -205: ok 4833 # correct SSSR count -205: ok 4834 # ring membership passed -205: ok 4835 # correct SSSR count -205: ok 4836 # ring membership passed -205: ok 4837 # correct SSSR count -205: ok 4838 # ring membership passed -205: ok 4839 # correct SSSR count -205: ok 4840 # ring membership passed -205: ok 4841 # correct SSSR count -205: ok 4842 # ring membership passed -205: ok 4843 # correct SSSR count -205: ok 4844 # ring membership passed -205: ok 4845 # correct SSSR count -205: ok 4846 # ring membership passed -205: ok 4847 # correct SSSR count -205: ok 4848 # ring membership passed -205: ok 4849 # correct SSSR count -205: ok 4850 # ring membership passed -205: ok 4851 # correct SSSR count -205: ok 4852 # ring membership passed -205: ok 4853 # correct SSSR count -205: ok 4854 # ring membership passed -205: ok 4855 # correct SSSR count -205: ok 4856 # ring membership passed -205: ok 4857 # correct SSSR count -205: ok 4858 # ring membership passed -205: ok 4859 # correct SSSR count -205: ok 4860 # ring membership passed -205: ok 4861 # correct SSSR count -205: ok 4862 # ring membership passed -205: ok 4863 # correct SSSR count -205: ok 4864 # ring membership passed -205: ok 4865 # correct SSSR count -205: ok 4866 # ring membership passed -205: ok 4867 # correct SSSR count -205: ok 4868 # ring membership passed -205: ok 4869 # correct SSSR count -205: ok 4870 # ring membership passed -205: ok 4871 # correct ring bond data -205: ok 4872 # correct ring bond data -205: ok 4873 # correct ring bond data -205: ok 4874 # correct ring bond data -205: ok 4875 # correct ring bond data -205: ok 4876 # correct ring bond data -205: ok 4877 # correct ring bond data -205: ok 4878 # correct ring bond data -205: ok 4879 # correct ring bond data -205: ok 4880 # correct ring bond data -205: ok 4881 # correct ring bond data -205: ok 4882 # correct ring bond data -205: ok 4883 # correct ring bond data -205: ok 4884 # correct ring bond data -205: ok 4885 # correct ring bond data -205: ok 4886 # correct ring bond data -205: ok 4887 # correct ring bond data -205: ok 4888 # correct ring bond data -205: ok 4889 # correct ring bond data -205: ok 4890 # correct ring bond data -205: ok 4891 # correct ring bond data -205: ok 4892 # SSSR size matches reference -205: ok 4893 # correct SSSR count -205: ok 4894 # ring membership passed -205: ok 4895 # correct SSSR count -205: ok 4896 # ring membership passed -205: ok 4897 # correct SSSR count -205: ok 4898 # ring membership passed -205: ok 4899 # correct SSSR count -205: ok 4900 # ring membership passed -205: ok 4901 # correct SSSR count -205: ok 4902 # ring membership passed -205: ok 4903 # correct SSSR count -205: ok 4904 # ring membership passed -205: ok 4905 # correct SSSR count -205: ok 4906 # ring membership passed -205: ok 4907 # correct SSSR count -205: ok 4908 # ring membership passed -205: ok 4909 # correct SSSR count -205: ok 4910 # ring membership passed -205: ok 4911 # correct SSSR count -205: ok 4912 # ring membership passed -205: ok 4913 # correct SSSR count -205: ok 4914 # ring membership passed -205: ok 4915 # correct SSSR count -205: ok 4916 # ring membership passed -205: ok 4917 # correct SSSR count -205: ok 4918 # ring membership passed -205: ok 4919 # correct SSSR count -205: ok 4920 # ring membership passed -205: ok 4921 # correct SSSR count -205: ok 4922 # ring membership passed -205: ok 4923 # correct SSSR count -205: ok 4924 # ring membership passed -205: ok 4925 # correct SSSR count -205: ok 4926 # ring membership passed -205: ok 4927 # correct SSSR count -205: ok 4928 # ring membership passed -205: ok 4929 # correct SSSR count -205: ok 4930 # ring membership passed -205: ok 4931 # correct SSSR count -205: ok 4932 # ring membership passed -205: ok 4933 # correct ring bond data -205: ok 4934 # correct ring bond data -205: ok 4935 # correct ring bond data -205: ok 4936 # correct ring bond data -205: ok 4937 # correct ring bond data -205: ok 4938 # correct ring bond data -205: ok 4939 # correct ring bond data -205: ok 4940 # correct ring bond data -205: ok 4941 # correct ring bond data -205: ok 4942 # correct ring bond data -205: ok 4943 # correct ring bond data -205: ok 4944 # correct ring bond data -205: ok 4945 # correct ring bond data -205: ok 4946 # correct ring bond data -205: ok 4947 # correct ring bond data -205: ok 4948 # correct ring bond data -205: ok 4949 # correct ring bond data -205: ok 4950 # correct ring bond data -205: ok 4951 # correct ring bond data -205: ok 4952 # SSSR size matches reference -205: ok 4953 # correct SSSR count -205: ok 4954 # ring membership passed -205: ok 4955 # correct SSSR count -205: ok 4956 # ring membership passed -205: ok 4957 # correct SSSR count -205: ok 4958 # ring membership passed -205: ok 4959 # correct SSSR count -205: ok 4960 # ring membership passed -205: ok 4961 # correct SSSR count -205: ok 4962 # ring membership passed -205: ok 4963 # correct SSSR count -205: ok 4964 # ring membership passed -205: ok 4965 # correct SSSR count -205: ok 4966 # ring membership passed -205: ok 4967 # correct SSSR count -205: ok 4968 # ring membership passed -205: ok 4969 # correct SSSR count -205: ok 4970 # ring membership passed -205: ok 4971 # correct SSSR count -205: ok 4972 # ring membership passed -205: ok 4973 # correct SSSR count -205: ok 4974 # ring membership passed -205: ok 4975 # correct SSSR count -205: ok 4976 # ring membership passed -205: ok 4977 # correct SSSR count -205: ok 4978 # ring membership passed -205: ok 4979 # correct SSSR count -205: ok 4980 # ring membership passed -205: ok 4981 # correct SSSR count -205: ok 4982 # ring membership passed -205: ok 4983 # correct SSSR count -205: ok 4984 # ring membership passed -205: ok 4985 # correct SSSR count -205: ok 4986 # ring membership passed -205: ok 4987 # correct SSSR count -205: ok 4988 # ring membership passed -205: ok 4989 # correct ring bond data -205: ok 4990 # correct ring bond data -205: ok 4991 # correct ring bond data -205: ok 4992 # correct ring bond data -205: ok 4993 # correct ring bond data -205: ok 4994 # correct ring bond data -205: ok 4995 # correct ring bond data -205: ok 4996 # correct ring bond data -205: ok 4997 # correct ring bond data -205: ok 4998 # correct ring bond data -205: ok 4999 # correct ring bond data -205: ok 5000 # correct ring bond data -205: ok 5001 # correct ring bond data -205: ok 5002 # correct ring bond data -205: ok 5003 # correct ring bond data -205: ok 5004 # correct ring bond data -205: ok 5005 # correct ring bond data -205: ok 5006 # correct ring bond data -205: ok 5007 # correct ring bond data -205: ok 5008 # SSSR size matches reference -205: ok 5009 # correct SSSR count -205: ok 5010 # ring membership passed -205: ok 5011 # correct SSSR count -205: ok 5012 # ring membership passed -205: ok 5013 # correct SSSR count -205: ok 5014 # ring membership passed -205: ok 5015 # correct SSSR count -205: ok 5016 # ring membership passed -205: ok 5017 # correct SSSR count -205: ok 5018 # ring membership passed -205: ok 5019 # correct SSSR count -205: ok 5020 # ring membership passed -205: ok 5021 # correct SSSR count -205: ok 5022 # ring membership passed -205: ok 5023 # correct SSSR count -205: ok 5024 # ring membership passed -205: ok 5025 # correct SSSR count -205: ok 5026 # ring membership passed -205: ok 5027 # correct SSSR count -205: ok 5028 # ring membership passed -205: ok 5029 # correct SSSR count -205: ok 5030 # ring membership passed -205: ok 5031 # correct SSSR count -205: ok 5032 # ring membership passed -205: ok 5033 # correct SSSR count -205: ok 5034 # ring membership passed -205: ok 5035 # correct SSSR count -205: ok 5036 # ring membership passed -205: ok 5037 # correct SSSR count -205: ok 5038 # ring membership passed -205: ok 5039 # correct SSSR count -205: ok 5040 # ring membership passed -205: ok 5041 # correct SSSR count -205: ok 5042 # ring membership passed -205: ok 5043 # correct SSSR count -205: ok 5044 # ring membership passed -205: ok 5045 # correct ring bond data -205: ok 5046 # correct ring bond data -205: ok 5047 # correct ring bond data -205: ok 5048 # correct ring bond data -205: ok 5049 # correct ring bond data -205: ok 5050 # correct ring bond data -205: ok 5051 # correct ring bond data -205: ok 5052 # correct ring bond data -205: ok 5053 # correct ring bond data -205: ok 5054 # correct ring bond data -205: ok 5055 # correct ring bond data -205: ok 5056 # correct ring bond data -205: ok 5057 # correct ring bond data -205: ok 5058 # correct ring bond data -205: ok 5059 # correct ring bond data -205: ok 5060 # correct ring bond data -205: ok 5061 # correct ring bond data -205: ok 5062 # correct ring bond data -205: ok 5063 # correct ring bond data -205: ok 5064 # correct ring bond data -205: ok 5065 # SSSR size matches reference -205: ok 5066 # correct SSSR count -205: ok 5067 # ring membership passed -205: ok 5068 # correct SSSR count -205: ok 5069 # ring membership passed -205: ok 5070 # correct SSSR count -205: ok 5071 # ring membership passed -205: ok 5072 # correct SSSR count -205: ok 5073 # ring membership passed -205: ok 5074 # correct SSSR count -205: ok 5075 # ring membership passed -205: ok 5076 # correct SSSR count -205: ok 5077 # ring membership passed -205: ok 5078 # correct SSSR count -205: ok 5079 # ring membership passed -205: ok 5080 # correct SSSR count -205: ok 5081 # ring membership passed -205: ok 5082 # correct SSSR count -205: ok 5083 # ring membership passed -205: ok 5084 # correct SSSR count -205: ok 5085 # ring membership passed -205: ok 5086 # correct SSSR count -205: ok 5087 # ring membership passed -205: ok 5088 # correct SSSR count -205: ok 5089 # ring membership passed -205: ok 5090 # correct SSSR count -205: ok 5091 # ring membership passed -205: ok 5092 # correct SSSR count -205: ok 5093 # ring membership passed -205: ok 5094 # correct SSSR count -205: ok 5095 # ring membership passed -205: ok 5096 # correct SSSR count -205: ok 5097 # ring membership passed -205: ok 5098 # correct SSSR count -205: ok 5099 # ring membership passed -205: ok 5100 # correct SSSR count -205: ok 5101 # ring membership passed -205: ok 5102 # correct SSSR count -205: ok 5103 # ring membership passed -205: ok 5104 # correct ring bond data -205: ok 5105 # correct ring bond data -205: ok 5106 # correct ring bond data -205: ok 5107 # correct ring bond data -205: ok 5108 # correct ring bond data -205: ok 5109 # correct ring bond data -205: ok 5110 # correct ring bond data -205: ok 5111 # correct ring bond data -205: ok 5112 # correct ring bond data -205: ok 5113 # correct ring bond data -205: ok 5114 # correct ring bond data -205: ok 5115 # correct ring bond data -205: ok 5116 # correct ring bond data -205: ok 5117 # correct ring bond data -205: ok 5118 # correct ring bond data -205: ok 5119 # correct ring bond data -205: ok 5120 # correct ring bond data -205: ok 5121 # correct ring bond data -205: ok 5122 # correct ring bond data -205: ok 5123 # SSSR size matches reference -205: ok 5124 # correct SSSR count -205: ok 5125 # ring membership passed -205: ok 5126 # correct SSSR count -205: ok 5127 # ring membership passed -205: ok 5128 # correct SSSR count -205: ok 5129 # ring membership passed -205: ok 5130 # correct SSSR count -205: ok 5131 # ring membership passed -205: ok 5132 # correct SSSR count -205: ok 5133 # ring membership passed -205: ok 5134 # correct SSSR count -205: ok 5135 # ring membership passed -205: ok 5136 # correct SSSR count -205: ok 5137 # ring membership passed -205: ok 5138 # correct SSSR count -205: ok 5139 # ring membership passed -205: ok 5140 # correct SSSR count -205: ok 5141 # ring membership passed -205: ok 5142 # correct SSSR count -205: ok 5143 # ring membership passed -205: ok 5144 # correct SSSR count -205: ok 5145 # ring membership passed -205: ok 5146 # correct SSSR count -205: ok 5147 # ring membership passed -205: ok 5148 # correct SSSR count -205: ok 5149 # ring membership passed -205: ok 5150 # correct SSSR count -205: ok 5151 # ring membership passed -205: ok 5152 # correct SSSR count -205: ok 5153 # ring membership passed -205: ok 5154 # correct SSSR count -205: ok 5155 # ring membership passed -205: ok 5156 # correct SSSR count -205: ok 5157 # ring membership passed -205: ok 5158 # correct SSSR count -205: ok 5159 # ring membership passed -205: ok 5160 # correct ring bond data -205: ok 5161 # correct ring bond data -205: ok 5162 # correct ring bond data -205: ok 5163 # correct ring bond data -205: ok 5164 # correct ring bond data -205: ok 5165 # correct ring bond data -205: ok 5166 # correct ring bond data -205: ok 5167 # correct ring bond data -205: ok 5168 # correct ring bond data -205: ok 5169 # correct ring bond data -205: ok 5170 # correct ring bond data -205: ok 5171 # correct ring bond data -205: ok 5172 # correct ring bond data -205: ok 5173 # correct ring bond data -205: ok 5174 # correct ring bond data -205: ok 5175 # correct ring bond data -205: ok 5176 # correct ring bond data -205: ok 5177 # correct ring bond data -205: ok 5178 # correct ring bond data -205: ok 5179 # correct ring bond data -205: ok 5180 # correct ring bond data -205: ok 5181 # SSSR size matches reference -205: ok 5182 # correct SSSR count -205: ok 5183 # ring membership passed -205: ok 5184 # correct SSSR count -205: ok 5185 # ring membership passed -205: ok 5186 # correct SSSR count -205: ok 5187 # ring membership passed -205: ok 5188 # correct SSSR count -205: ok 5189 # ring membership passed -205: ok 5190 # correct SSSR count -205: ok 5191 # ring membership passed -205: ok 5192 # correct SSSR count -205: ok 5193 # ring membership passed -205: ok 5194 # correct SSSR count -205: ok 5195 # ring membership passed -205: ok 5196 # correct SSSR count -205: ok 5197 # ring membership passed -205: ok 5198 # correct SSSR count -205: ok 5199 # ring membership passed -205: ok 5200 # correct SSSR count -205: ok 5201 # ring membership passed -205: ok 5202 # correct SSSR count -205: ok 5203 # ring membership passed -205: ok 5204 # correct SSSR count -205: ok 5205 # ring membership passed -205: ok 5206 # correct SSSR count -205: ok 5207 # ring membership passed -205: ok 5208 # correct SSSR count -205: ok 5209 # ring membership passed -205: ok 5210 # correct SSSR count -205: ok 5211 # ring membership passed -205: ok 5212 # correct SSSR count -205: ok 5213 # ring membership passed -205: ok 5214 # correct SSSR count -205: ok 5215 # ring membership passed -205: ok 5216 # correct SSSR count -205: ok 5217 # ring membership passed -205: ok 5218 # correct SSSR count -205: ok 5219 # ring membership passed -205: ok 5220 # correct SSSR count -205: ok 5221 # ring membership passed -205: ok 5222 # correct ring bond data -205: ok 5223 # correct ring bond data -205: ok 5224 # correct ring bond data -205: ok 5225 # correct ring bond data -205: ok 5226 # correct ring bond data -205: ok 5227 # correct ring bond data -205: ok 5228 # correct ring bond data -205: ok 5229 # correct ring bond data -205: ok 5230 # correct ring bond data -205: ok 5231 # correct ring bond data -205: ok 5232 # correct ring bond data -205: ok 5233 # correct ring bond data -205: ok 5234 # SSSR size matches reference -205: ok 5235 # correct SSSR count -205: ok 5236 # ring membership passed -205: ok 5237 # correct SSSR count -205: ok 5238 # ring membership passed -205: ok 5239 # correct SSSR count -205: ok 5240 # ring membership passed -205: ok 5241 # correct SSSR count -205: ok 5242 # ring membership passed -205: ok 5243 # correct SSSR count -205: ok 5244 # ring membership passed -205: ok 5245 # correct SSSR count -205: ok 5246 # ring membership passed -205: ok 5247 # correct SSSR count -205: ok 5248 # ring membership passed -205: ok 5249 # correct SSSR count -205: ok 5250 # ring membership passed -205: ok 5251 # correct SSSR count -205: ok 5252 # ring membership passed -205: ok 5253 # correct SSSR count -205: ok 5254 # ring membership passed -205: ok 5255 # correct SSSR count -205: ok 5256 # ring membership passed -205: ok 5257 # correct SSSR count -205: ok 5258 # ring membership passed -205: ok 5259 # correct ring bond data -205: ok 5260 # correct ring bond data -205: ok 5261 # correct ring bond data -205: ok 5262 # correct ring bond data -205: ok 5263 # correct ring bond data -205: ok 5264 # correct ring bond data -205: ok 5265 # correct ring bond data -205: ok 5266 # correct ring bond data -205: ok 5267 # correct ring bond data -205: ok 5268 # correct ring bond data -205: ok 5269 # correct ring bond data -205: ok 5270 # correct ring bond data -205: ok 5271 # SSSR size matches reference -205: ok 5272 # correct SSSR count -205: ok 5273 # ring membership passed -205: ok 5274 # correct SSSR count -205: ok 5275 # ring membership passed -205: ok 5276 # correct SSSR count -205: ok 5277 # ring membership passed -205: ok 5278 # correct SSSR count -205: ok 5279 # ring membership passed -205: ok 5280 # correct SSSR count -205: ok 5281 # ring membership passed -205: ok 5282 # correct SSSR count -205: ok 5283 # ring membership passed -205: ok 5284 # correct SSSR count -205: ok 5285 # ring membership passed -205: ok 5286 # correct SSSR count -205: ok 5287 # ring membership passed -205: ok 5288 # correct SSSR count -205: ok 5289 # ring membership passed -205: ok 5290 # correct SSSR count -205: ok 5291 # ring membership passed -205: ok 5292 # correct SSSR count -205: ok 5293 # ring membership passed -205: ok 5294 # correct SSSR count -205: ok 5295 # ring membership passed -205: ok 5296 # correct ring bond data -205: ok 5297 # correct ring bond data -205: ok 5298 # correct ring bond data -205: ok 5299 # correct ring bond data -205: ok 5300 # correct ring bond data -205: ok 5301 # correct ring bond data -205: ok 5302 # correct ring bond data -205: ok 5303 # correct ring bond data -205: ok 5304 # correct ring bond data -205: ok 5305 # correct ring bond data -205: ok 5306 # correct ring bond data -205: ok 5307 # correct ring bond data -205: ok 5308 # correct ring bond data -205: ok 5309 # correct ring bond data -205: ok 5310 # correct ring bond data -205: ok 5311 # correct ring bond data -205: ok 5312 # correct ring bond data -205: ok 5313 # correct ring bond data -205: ok 5314 # correct ring bond data -205: ok 5315 # correct ring bond data -205: ok 5316 # correct ring bond data -205: ok 5317 # SSSR size matches reference -205: ok 5318 # correct SSSR count -205: ok 5319 # ring membership passed -205: ok 5320 # correct SSSR count -205: ok 5321 # ring membership passed -205: ok 5322 # correct SSSR count -205: ok 5323 # ring membership passed -205: ok 5324 # correct SSSR count -205: ok 5325 # ring membership passed -205: ok 5326 # correct SSSR count -205: ok 5327 # ring membership passed -205: ok 5328 # correct SSSR count -205: ok 5329 # ring membership passed -205: ok 5330 # correct SSSR count -205: ok 5331 # ring membership passed -205: ok 5332 # correct SSSR count -205: ok 5333 # ring membership passed -205: ok 5334 # correct SSSR count -205: ok 5335 # ring membership passed -205: ok 5336 # correct SSSR count -205: ok 5337 # ring membership passed -205: ok 5338 # correct SSSR count -205: ok 5339 # ring membership passed -205: ok 5340 # correct SSSR count -205: ok 5341 # ring membership passed -205: ok 5342 # correct SSSR count -205: ok 5343 # ring membership passed -205: ok 5344 # correct SSSR count -205: ok 5345 # ring membership passed -205: ok 5346 # correct SSSR count -205: ok 5347 # ring membership passed -205: ok 5348 # correct SSSR count -205: ok 5349 # ring membership passed -205: ok 5350 # correct SSSR count -205: ok 5351 # ring membership passed -205: ok 5352 # correct SSSR count -205: ok 5353 # ring membership passed -205: ok 5354 # correct SSSR count -205: ok 5355 # ring membership passed -205: ok 5356 # correct SSSR count -205: ok 5357 # ring membership passed -205: ok 5358 # correct ring bond data -205: ok 5359 # correct ring bond data -205: ok 5360 # correct ring bond data -205: ok 5361 # correct ring bond data -205: ok 5362 # correct ring bond data -205: ok 5363 # correct ring bond data -205: ok 5364 # correct ring bond data -205: ok 5365 # correct ring bond data -205: ok 5366 # correct ring bond data -205: ok 5367 # correct ring bond data -205: ok 5368 # correct ring bond data -205: ok 5369 # correct ring bond data -205: ok 5370 # correct ring bond data -205: ok 5371 # correct ring bond data -205: ok 5372 # correct ring bond data -205: ok 5373 # correct ring bond data -205: ok 5374 # correct ring bond data -205: ok 5375 # correct ring bond data -205: ok 5376 # correct ring bond data -205: ok 5377 # correct ring bond data -205: ok 5378 # correct ring bond data -205: ok 5379 # SSSR size matches reference -205: ok 5380 # correct SSSR count -205: ok 5381 # ring membership passed -205: ok 5382 # correct SSSR count -205: ok 5383 # ring membership passed -205: ok 5384 # correct SSSR count -205: ok 5385 # ring membership passed -205: ok 5386 # correct SSSR count -205: ok 5387 # ring membership passed -205: ok 5388 # correct SSSR count -205: ok 5389 # ring membership passed -205: ok 5390 # correct SSSR count -205: ok 5391 # ring membership passed -205: ok 5392 # correct SSSR count -205: ok 5393 # ring membership passed -205: ok 5394 # correct SSSR count -205: ok 5395 # ring membership passed -205: ok 5396 # correct SSSR count -205: ok 5397 # ring membership passed -205: ok 5398 # correct SSSR count -205: ok 5399 # ring membership passed -205: ok 5400 # correct SSSR count -205: ok 5401 # ring membership passed -205: ok 5402 # correct SSSR count -205: ok 5403 # ring membership passed -205: ok 5404 # correct SSSR count -205: ok 5405 # ring membership passed -205: ok 5406 # correct SSSR count -205: ok 5407 # ring membership passed -205: ok 5408 # correct SSSR count -205: ok 5409 # ring membership passed -205: ok 5410 # correct SSSR count -205: ok 5411 # ring membership passed -205: ok 5412 # correct SSSR count -205: ok 5413 # ring membership passed -205: ok 5414 # correct SSSR count -205: ok 5415 # ring membership passed -205: ok 5416 # correct SSSR count -205: ok 5417 # ring membership passed -205: ok 5418 # correct SSSR count -205: ok 5419 # ring membership passed -205: ok 5420 # correct ring bond data -205: ok 5421 # correct ring bond data -205: ok 5422 # correct ring bond data -205: ok 5423 # correct ring bond data -205: ok 5424 # correct ring bond data -205: ok 5425 # correct ring bond data -205: ok 5426 # correct ring bond data -205: ok 5427 # correct ring bond data -205: ok 5428 # correct ring bond data -205: ok 5429 # correct ring bond data -205: ok 5430 # correct ring bond data -205: ok 5431 # correct ring bond data -205: ok 5432 # correct ring bond data -205: ok 5433 # correct ring bond data -205: ok 5434 # correct ring bond data -205: ok 5435 # SSSR size matches reference -205: ok 5436 # correct SSSR count -205: ok 5437 # ring membership passed -205: ok 5438 # correct SSSR count -205: ok 5439 # ring membership passed -205: ok 5440 # correct SSSR count -205: ok 5441 # ring membership passed -205: ok 5442 # correct SSSR count -205: ok 5443 # ring membership passed -205: ok 5444 # correct SSSR count -205: ok 5445 # ring membership passed -205: ok 5446 # correct SSSR count -205: ok 5447 # ring membership passed -205: ok 5448 # correct SSSR count -205: ok 5449 # ring membership passed -205: ok 5450 # correct SSSR count -205: ok 5451 # ring membership passed -205: ok 5452 # correct SSSR count -205: ok 5453 # ring membership passed -205: ok 5454 # correct SSSR count -205: ok 5455 # ring membership passed -205: ok 5456 # correct SSSR count -205: ok 5457 # ring membership passed -205: ok 5458 # correct SSSR count -205: ok 5459 # ring membership passed -205: ok 5460 # correct SSSR count -205: ok 5461 # ring membership passed -205: ok 5462 # correct SSSR count -205: ok 5463 # ring membership passed -205: ok 5464 # correct SSSR count -205: ok 5465 # ring membership passed -205: ok 5466 # correct ring bond data -205: ok 5467 # correct ring bond data -205: ok 5468 # correct ring bond data -205: ok 5469 # correct ring bond data -205: ok 5470 # correct ring bond data -205: ok 5471 # correct ring bond data -205: ok 5472 # correct ring bond data -205: ok 5473 # correct ring bond data -205: ok 5474 # correct ring bond data -205: ok 5475 # correct ring bond data -205: ok 5476 # correct ring bond data -205: ok 5477 # correct ring bond data -205: ok 5478 # correct ring bond data -205: ok 5479 # correct ring bond data -205: ok 5480 # correct ring bond data -205: ok 5481 # correct ring bond data -205: ok 5482 # correct ring bond data -205: ok 5483 # correct ring bond data -205: ok 5484 # correct ring bond data -205: ok 5485 # SSSR size matches reference -205: ok 5486 # correct SSSR count -205: ok 5487 # ring membership passed -205: ok 5488 # correct SSSR count -205: ok 5489 # ring membership passed -205: ok 5490 # correct SSSR count -205: ok 5491 # ring membership passed -205: ok 5492 # correct SSSR count -205: ok 5493 # ring membership passed -205: ok 5494 # correct SSSR count -205: ok 5495 # ring membership passed -205: ok 5496 # correct SSSR count -205: ok 5497 # ring membership passed -205: ok 5498 # correct SSSR count -205: ok 5499 # ring membership passed -205: ok 5500 # correct SSSR count -205: ok 5501 # ring membership passed -205: ok 5502 # correct SSSR count -205: ok 5503 # ring membership passed -205: ok 5504 # correct SSSR count -205: ok 5505 # ring membership passed -205: ok 5506 # correct SSSR count -205: ok 5507 # ring membership passed -205: ok 5508 # correct SSSR count -205: ok 5509 # ring membership passed -205: ok 5510 # correct SSSR count -205: ok 5511 # ring membership passed -205: ok 5512 # correct SSSR count -205: ok 5513 # ring membership passed -205: ok 5514 # correct SSSR count -205: ok 5515 # ring membership passed -205: ok 5516 # correct SSSR count -205: ok 5517 # ring membership passed -205: ok 5518 # correct SSSR count -205: ok 5519 # ring membership passed -205: ok 5520 # correct SSSR count -205: ok 5521 # ring membership passed -205: ok 5522 # correct SSSR count -205: ok 5523 # ring membership passed -205: ok 5524 # correct ring bond data -205: ok 5525 # correct ring bond data -205: ok 5526 # correct ring bond data -205: ok 5527 # correct ring bond data -205: ok 5528 # correct ring bond data -205: ok 5529 # correct ring bond data -205: ok 5530 # correct ring bond data -205: ok 5531 # correct ring bond data -205: ok 5532 # correct ring bond data -205: ok 5533 # correct ring bond data -205: ok 5534 # correct ring bond data -205: ok 5535 # correct ring bond data -205: ok 5536 # correct ring bond data -205: ok 5537 # correct ring bond data -205: ok 5538 # correct ring bond data -205: ok 5539 # correct ring bond data -205: ok 5540 # correct ring bond data -205: ok 5541 # correct ring bond data -205: ok 5542 # correct ring bond data -205: ok 5543 # correct ring bond data -205: ok 5544 # SSSR size matches reference -205: ok 5545 # correct SSSR count -205: ok 5546 # ring membership passed -205: ok 5547 # correct SSSR count -205: ok 5548 # ring membership passed -205: ok 5549 # correct SSSR count -205: ok 5550 # ring membership passed -205: ok 5551 # correct SSSR count -205: ok 5552 # ring membership passed -205: ok 5553 # correct SSSR count -205: ok 5554 # ring membership passed -205: ok 5555 # correct SSSR count -205: ok 5556 # ring membership passed -205: ok 5557 # correct SSSR count -205: ok 5558 # ring membership passed -205: ok 5559 # correct SSSR count -205: ok 5560 # ring membership passed -205: ok 5561 # correct SSSR count -205: ok 5562 # ring membership passed -205: ok 5563 # correct SSSR count -205: ok 5564 # ring membership passed -205: ok 5565 # correct SSSR count -205: ok 5566 # ring membership passed -205: ok 5567 # correct SSSR count -205: ok 5568 # ring membership passed -205: ok 5569 # correct SSSR count -205: ok 5570 # ring membership passed -205: ok 5571 # correct SSSR count -205: ok 5572 # ring membership passed -205: ok 5573 # correct SSSR count -205: ok 5574 # ring membership passed -205: ok 5575 # correct SSSR count -205: ok 5576 # ring membership passed -205: ok 5577 # correct SSSR count -205: ok 5578 # ring membership passed -205: ok 5579 # correct SSSR count -205: ok 5580 # ring membership passed -205: ok 5581 # correct SSSR count -205: ok 5582 # ring membership passed -205: ok 5583 # correct SSSR count -205: ok 5584 # ring membership passed -205: ok 5585 # correct ring bond data -205: ok 5586 # correct ring bond data -205: ok 5587 # correct ring bond data -205: ok 5588 # correct ring bond data -205: ok 5589 # correct ring bond data -205: ok 5590 # correct ring bond data -205: ok 5591 # correct ring bond data -205: ok 5592 # correct ring bond data -205: ok 5593 # correct ring bond data -205: ok 5594 # correct ring bond data -205: ok 5595 # correct ring bond data -205: ok 5596 # correct ring bond data -205: ok 5597 # correct ring bond data -205: ok 5598 # correct ring bond data -205: ok 5599 # correct ring bond data -205: ok 5600 # correct ring bond data -205: ok 5601 # correct ring bond data -205: ok 5602 # correct ring bond data -205: ok 5603 # correct ring bond data -205: ok 5604 # correct ring bond data -205: ok 5605 # correct ring bond data -205: ok 5606 # SSSR size matches reference -205: ok 5607 # correct SSSR count -205: ok 5608 # ring membership passed -205: ok 5609 # correct SSSR count -205: ok 5610 # ring membership passed -205: ok 5611 # correct SSSR count -205: ok 5612 # ring membership passed -205: ok 5613 # correct SSSR count -205: ok 5614 # ring membership passed -205: ok 5615 # correct SSSR count -205: ok 5616 # ring membership passed -205: ok 5617 # correct SSSR count -205: ok 5618 # ring membership passed -205: ok 5619 # correct SSSR count -205: ok 5620 # ring membership passed -205: ok 5621 # correct SSSR count -205: ok 5622 # ring membership passed -205: ok 5623 # correct SSSR count -205: ok 5624 # ring membership passed -205: ok 5625 # correct SSSR count -205: ok 5626 # ring membership passed -205: ok 5627 # correct SSSR count -205: ok 5628 # ring membership passed -205: ok 5629 # correct SSSR count -205: ok 5630 # ring membership passed -205: ok 5631 # correct SSSR count -205: ok 5632 # ring membership passed -205: ok 5633 # correct SSSR count -205: ok 5634 # ring membership passed -205: ok 5635 # correct SSSR count -205: ok 5636 # ring membership passed -205: ok 5637 # correct SSSR count -205: ok 5638 # ring membership passed -205: ok 5639 # correct SSSR count -205: ok 5640 # ring membership passed -205: ok 5641 # correct SSSR count -205: ok 5642 # ring membership passed -205: ok 5643 # correct SSSR count -205: ok 5644 # ring membership passed -205: ok 5645 # correct SSSR count -205: ok 5646 # ring membership passed -205: ok 5647 # correct SSSR count -205: ok 5648 # ring membership passed -205: ok 5649 # correct ring bond data -205: ok 5650 # correct ring bond data -205: ok 5651 # correct ring bond data -205: ok 5652 # correct ring bond data -205: ok 5653 # correct ring bond data -205: ok 5654 # correct ring bond data -205: ok 5655 # correct ring bond data -205: ok 5656 # correct ring bond data -205: ok 5657 # correct ring bond data -205: ok 5658 # correct ring bond data -205: ok 5659 # correct ring bond data -205: ok 5660 # correct ring bond data -205: ok 5661 # correct ring bond data -205: ok 5662 # correct ring bond data -205: ok 5663 # correct ring bond data -205: ok 5664 # correct ring bond data -205: ok 5665 # correct ring bond data -205: ok 5666 # correct ring bond data -205: ok 5667 # correct ring bond data -205: ok 5668 # SSSR size matches reference -205: ok 5669 # correct SSSR count -205: ok 5670 # ring membership passed -205: ok 5671 # correct SSSR count -205: ok 5672 # ring membership passed -205: ok 5673 # correct SSSR count -205: ok 5674 # ring membership passed -205: ok 5675 # correct SSSR count -205: ok 5676 # ring membership passed -205: ok 5677 # correct SSSR count -205: ok 5678 # ring membership passed -205: ok 5679 # correct SSSR count -205: ok 5680 # ring membership passed -205: ok 5681 # correct SSSR count -205: ok 5682 # ring membership passed -205: ok 5683 # correct SSSR count -205: ok 5684 # ring membership passed -205: ok 5685 # correct SSSR count -205: ok 5686 # ring membership passed -205: ok 5687 # correct SSSR count -205: ok 5688 # ring membership passed -205: ok 5689 # correct SSSR count -205: ok 5690 # ring membership passed -205: ok 5691 # correct SSSR count -205: ok 5692 # ring membership passed -205: ok 5693 # correct SSSR count -205: ok 5694 # ring membership passed -205: ok 5695 # correct SSSR count -205: ok 5696 # ring membership passed -205: ok 5697 # correct SSSR count -205: ok 5698 # ring membership passed -205: ok 5699 # correct SSSR count -205: ok 5700 # ring membership passed -205: ok 5701 # correct SSSR count -205: ok 5702 # ring membership passed -205: ok 5703 # correct SSSR count -205: ok 5704 # ring membership passed -205: ok 5705 # correct SSSR count -205: ok 5706 # ring membership passed -205: ok 5707 # correct ring bond data -205: ok 5708 # correct ring bond data -205: ok 5709 # correct ring bond data -205: ok 5710 # correct ring bond data -205: ok 5711 # correct ring bond data -205: ok 5712 # correct ring bond data -205: ok 5713 # correct ring bond data -205: ok 5714 # correct ring bond data -205: ok 5715 # correct ring bond data -205: ok 5716 # correct ring bond data -205: ok 5717 # correct ring bond data -205: ok 5718 # correct ring bond data -205: ok 5719 # correct ring bond data -205: ok 5720 # correct ring bond data -205: ok 5721 # correct ring bond data -205: ok 5722 # correct ring bond data -205: ok 5723 # correct ring bond data -205: ok 5724 # correct ring bond data -205: ok 5725 # correct ring bond data -205: ok 5726 # correct ring bond data -205: ok 5727 # correct ring bond data -205: ok 5728 # correct ring bond data -205: ok 5729 # SSSR size matches reference -205: ok 5730 # correct SSSR count -205: ok 5731 # ring membership passed -205: ok 5732 # correct SSSR count -205: ok 5733 # ring membership passed -205: ok 5734 # correct SSSR count -205: ok 5735 # ring membership passed -205: ok 5736 # correct SSSR count -205: ok 5737 # ring membership passed -205: ok 5738 # correct SSSR count -205: ok 5739 # ring membership passed -205: ok 5740 # correct SSSR count -205: ok 5741 # ring membership passed -205: ok 5742 # correct SSSR count -205: ok 5743 # ring membership passed -205: ok 5744 # correct SSSR count -205: ok 5745 # ring membership passed -205: ok 5746 # correct SSSR count -205: ok 5747 # ring membership passed -205: ok 5748 # correct SSSR count -205: ok 5749 # ring membership passed -205: ok 5750 # correct SSSR count -205: ok 5751 # ring membership passed -205: ok 5752 # correct SSSR count -205: ok 5753 # ring membership passed -205: ok 5754 # correct SSSR count -205: ok 5755 # ring membership passed -205: ok 5756 # correct SSSR count -205: ok 5757 # ring membership passed -205: ok 5758 # correct SSSR count -205: ok 5759 # ring membership passed -205: ok 5760 # correct SSSR count -205: ok 5761 # ring membership passed -205: ok 5762 # correct SSSR count -205: ok 5763 # ring membership passed -205: ok 5764 # correct SSSR count -205: ok 5765 # ring membership passed -205: ok 5766 # correct SSSR count -205: ok 5767 # ring membership passed -205: ok 5768 # correct SSSR count -205: ok 5769 # ring membership passed -205: ok 5770 # correct SSSR count -205: ok 5771 # ring membership passed -205: ok 5772 # correct SSSR count -205: ok 5773 # ring membership passed -205: ok 5774 # correct ring bond data -205: ok 5775 # correct ring bond data -205: ok 5776 # correct ring bond data -205: ok 5777 # correct ring bond data -205: ok 5778 # correct ring bond data -205: ok 5779 # correct ring bond data -205: ok 5780 # correct ring bond data -205: ok 5781 # correct ring bond data -205: ok 5782 # correct ring bond data -205: ok 5783 # correct ring bond data -205: ok 5784 # correct ring bond data -205: ok 5785 # correct ring bond data -205: ok 5786 # correct ring bond data -205: ok 5787 # correct ring bond data -205: ok 5788 # SSSR size matches reference -205: ok 5789 # correct SSSR count -205: ok 5790 # ring membership passed -205: ok 5791 # correct SSSR count -205: ok 5792 # ring membership passed -205: ok 5793 # correct SSSR count -205: ok 5794 # ring membership passed -205: ok 5795 # correct SSSR count -205: ok 5796 # ring membership passed -205: ok 5797 # correct SSSR count -205: ok 5798 # ring membership passed -205: ok 5799 # correct SSSR count -205: ok 5800 # ring membership passed -205: ok 5801 # correct SSSR count -205: ok 5802 # ring membership passed -205: ok 5803 # correct SSSR count -205: ok 5804 # ring membership passed -205: ok 5805 # correct SSSR count -205: ok 5806 # ring membership passed -205: ok 5807 # correct SSSR count -205: ok 5808 # ring membership passed -205: ok 5809 # correct SSSR count -205: ok 5810 # ring membership passed -205: ok 5811 # correct SSSR count -205: ok 5812 # ring membership passed -205: ok 5813 # correct SSSR count -205: ok 5814 # ring membership passed -205: ok 5815 # correct SSSR count -205: ok 5816 # ring membership passed -205: ok 5817 # correct ring bond data -205: ok 5818 # correct ring bond data -205: ok 5819 # correct ring bond data -205: ok 5820 # correct ring bond data -205: ok 5821 # correct ring bond data -205: ok 5822 # correct ring bond data -205: ok 5823 # correct ring bond data -205: ok 5824 # correct ring bond data -205: ok 5825 # correct ring bond data -205: ok 5826 # correct ring bond data -205: ok 5827 # correct ring bond data -205: ok 5828 # correct ring bond data -205: ok 5829 # correct ring bond data -205: ok 5830 # correct ring bond data -205: ok 5831 # correct ring bond data -205: ok 5832 # correct ring bond data -205: ok 5833 # correct ring bond data -205: ok 5834 # correct ring bond data -205: ok 5835 # correct ring bond data -205: ok 5836 # correct ring bond data -205: ok 5837 # correct ring bond data -205: ok 5838 # correct ring bond data -205: ok 5839 # correct ring bond data -205: ok 5840 # correct ring bond data -205: ok 5841 # SSSR size matches reference -205: ok 5842 # correct SSSR count -205: ok 5843 # ring membership passed -205: ok 5844 # correct SSSR count -205: ok 5845 # ring membership passed -205: ok 5846 # correct SSSR count -205: ok 5847 # ring membership passed -205: ok 5848 # correct SSSR count -205: ok 5849 # ring membership passed -205: ok 5850 # correct SSSR count -205: ok 5851 # ring membership passed -205: ok 5852 # correct SSSR count -205: ok 5853 # ring membership passed -205: ok 5854 # correct SSSR count -205: ok 5855 # ring membership passed -205: ok 5856 # correct SSSR count -205: ok 5857 # ring membership passed -205: ok 5858 # correct SSSR count -205: ok 5859 # ring membership passed -205: ok 5860 # correct SSSR count -205: ok 5861 # ring membership passed -205: ok 5862 # correct SSSR count -205: ok 5863 # ring membership passed -205: ok 5864 # correct SSSR count -205: ok 5865 # ring membership passed -205: ok 5866 # correct SSSR count -205: ok 5867 # ring membership passed -205: ok 5868 # correct SSSR count -205: ok 5869 # ring membership passed -205: ok 5870 # correct SSSR count -205: ok 5871 # ring membership passed -205: ok 5872 # correct SSSR count -205: ok 5873 # ring membership passed -205: ok 5874 # correct SSSR count -205: ok 5875 # ring membership passed -205: ok 5876 # correct SSSR count -205: ok 5877 # ring membership passed -205: ok 5878 # correct SSSR count -205: ok 5879 # ring membership passed -205: ok 5880 # correct SSSR count -205: ok 5881 # ring membership passed -205: ok 5882 # correct SSSR count -205: ok 5883 # ring membership passed -205: ok 5884 # correct SSSR count -205: ok 5885 # ring membership passed -205: ok 5886 # correct SSSR count -205: ok 5887 # ring membership passed -205: ok 5888 # correct ring bond data -205: ok 5889 # correct ring bond data -205: ok 5890 # correct ring bond data -205: ok 5891 # correct ring bond data -205: ok 5892 # correct ring bond data -205: ok 5893 # correct ring bond data -205: ok 5894 # correct ring bond data -205: ok 5895 # correct ring bond data -205: ok 5896 # correct ring bond data -205: ok 5897 # correct ring bond data -205: ok 5898 # correct ring bond data -205: ok 5899 # correct ring bond data -205: ok 5900 # correct ring bond data -205: ok 5901 # correct ring bond data -205: ok 5902 # correct ring bond data -205: ok 5903 # correct ring bond data -205: ok 5904 # correct ring bond data -205: ok 5905 # correct ring bond data -205: ok 5906 # correct ring bond data -205: ok 5907 # SSSR size matches reference -205: ok 5908 # correct SSSR count -205: ok 5909 # ring membership passed -205: ok 5910 # correct SSSR count -205: ok 5911 # ring membership passed -205: ok 5912 # correct SSSR count -205: ok 5913 # ring membership passed -205: ok 5914 # correct SSSR count -205: ok 5915 # ring membership passed -205: ok 5916 # correct SSSR count -205: ok 5917 # ring membership passed -205: ok 5918 # correct SSSR count -205: ok 5919 # ring membership passed -205: ok 5920 # correct SSSR count -205: ok 5921 # ring membership passed -205: ok 5922 # correct SSSR count -205: ok 5923 # ring membership passed -205: ok 5924 # correct SSSR count -205: ok 5925 # ring membership passed -205: ok 5926 # correct SSSR count -205: ok 5927 # ring membership passed -205: ok 5928 # correct SSSR count -205: ok 5929 # ring membership passed -205: ok 5930 # correct SSSR count -205: ok 5931 # ring membership passed -205: ok 5932 # correct SSSR count -205: ok 5933 # ring membership passed -205: ok 5934 # correct SSSR count -205: ok 5935 # ring membership passed -205: ok 5936 # correct SSSR count -205: ok 5937 # ring membership passed -205: ok 5938 # correct SSSR count -205: ok 5939 # ring membership passed -205: ok 5940 # correct SSSR count -205: ok 5941 # ring membership passed -205: ok 5942 # correct SSSR count -205: ok 5943 # ring membership passed -205: ok 5944 # correct ring bond data -205: ok 5945 # correct ring bond data -205: ok 5946 # correct ring bond data -205: ok 5947 # correct ring bond data -205: ok 5948 # correct ring bond data -205: ok 5949 # correct ring bond data -205: ok 5950 # correct ring bond data -205: ok 5951 # correct ring bond data -205: ok 5952 # correct ring bond data -205: ok 5953 # correct ring bond data -205: ok 5954 # correct ring bond data -205: ok 5955 # correct ring bond data -205: ok 5956 # correct ring bond data -205: ok 5957 # correct ring bond data -205: ok 5958 # correct ring bond data -205: ok 5959 # correct ring bond data -205: ok 5960 # correct ring bond data -205: ok 5961 # correct ring bond data -205: ok 5962 # correct ring bond data -205: ok 5963 # correct ring bond data -205: ok 5964 # SSSR size matches reference -205: ok 5965 # correct SSSR count -205: ok 5966 # ring membership passed -205: ok 5967 # correct SSSR count -205: ok 5968 # ring membership passed -205: ok 5969 # correct SSSR count -205: ok 5970 # ring membership passed -205: ok 5971 # correct SSSR count -205: ok 5972 # ring membership passed -205: ok 5973 # correct SSSR count -205: ok 5974 # ring membership passed -205: ok 5975 # correct SSSR count -205: ok 5976 # ring membership passed -205: ok 5977 # correct SSSR count -205: ok 5978 # ring membership passed -205: ok 5979 # correct SSSR count -205: ok 5980 # ring membership passed -205: ok 5981 # correct SSSR count -205: ok 5982 # ring membership passed -205: ok 5983 # correct SSSR count -205: ok 5984 # ring membership passed -205: ok 5985 # correct SSSR count -205: ok 5986 # ring membership passed -205: ok 5987 # correct SSSR count -205: ok 5988 # ring membership passed -205: ok 5989 # correct SSSR count -205: ok 5990 # ring membership passed -205: ok 5991 # correct SSSR count -205: ok 5992 # ring membership passed -205: ok 5993 # correct SSSR count -205: ok 5994 # ring membership passed -205: ok 5995 # correct SSSR count -205: ok 5996 # ring membership passed -205: ok 5997 # correct SSSR count -205: ok 5998 # ring membership passed -205: ok 5999 # correct SSSR count -205: ok 6000 # ring membership passed -205: ok 6001 # correct ring bond data -205: ok 6002 # correct ring bond data -205: ok 6003 # correct ring bond data -205: ok 6004 # correct ring bond data -205: ok 6005 # correct ring bond data -205: ok 6006 # correct ring bond data -205: ok 6007 # correct ring bond data -205: ok 6008 # correct ring bond data -205: ok 6009 # correct ring bond data -205: ok 6010 # correct ring bond data -205: ok 6011 # correct ring bond data -205: ok 6012 # correct ring bond data -205: ok 6013 # correct ring bond data -205: ok 6014 # correct ring bond data -205: ok 6015 # correct ring bond data -205: ok 6016 # correct ring bond data -205: ok 6017 # correct ring bond data -205: ok 6018 # correct ring bond data -205: ok 6019 # correct ring bond data -205: ok 6020 # correct ring bond data -205: ok 6021 # correct ring bond data -205: ok 6022 # SSSR size matches reference -205: ok 6023 # correct SSSR count -205: ok 6024 # ring membership passed -205: ok 6025 # correct SSSR count -205: ok 6026 # ring membership passed -205: ok 6027 # correct SSSR count -205: ok 6028 # ring membership passed -205: ok 6029 # correct SSSR count -205: ok 6030 # ring membership passed -205: ok 6031 # correct SSSR count -205: ok 6032 # ring membership passed -205: ok 6033 # correct SSSR count -205: ok 6034 # ring membership passed -205: ok 6035 # correct SSSR count -205: ok 6036 # ring membership passed -205: ok 6037 # correct SSSR count -205: ok 6038 # ring membership passed -205: ok 6039 # correct SSSR count -205: ok 6040 # ring membership passed -205: ok 6041 # correct SSSR count -205: ok 6042 # ring membership passed -205: ok 6043 # correct SSSR count -205: ok 6044 # ring membership passed -205: ok 6045 # correct SSSR count -205: ok 6046 # ring membership passed -205: ok 6047 # correct SSSR count -205: ok 6048 # ring membership passed -205: ok 6049 # correct SSSR count -205: ok 6050 # ring membership passed -205: ok 6051 # correct SSSR count -205: ok 6052 # ring membership passed -205: ok 6053 # correct SSSR count -205: ok 6054 # ring membership passed -205: ok 6055 # correct SSSR count -205: ok 6056 # ring membership passed -205: ok 6057 # correct SSSR count -205: ok 6058 # ring membership passed -205: ok 6059 # correct SSSR count -205: ok 6060 # ring membership passed -205: ok 6061 # correct ring bond data -205: ok 6062 # correct ring bond data -205: ok 6063 # correct ring bond data -205: ok 6064 # correct ring bond data -205: ok 6065 # correct ring bond data -205: ok 6066 # correct ring bond data -205: ok 6067 # correct ring bond data -205: ok 6068 # correct ring bond data -205: ok 6069 # correct ring bond data -205: ok 6070 # correct ring bond data -205: ok 6071 # correct ring bond data -205: ok 6072 # correct ring bond data -205: ok 6073 # correct ring bond data -205: ok 6074 # correct ring bond data -205: ok 6075 # SSSR size matches reference -205: ok 6076 # correct SSSR count -205: ok 6077 # ring membership passed -205: ok 6078 # correct SSSR count -205: ok 6079 # ring membership passed -205: ok 6080 # correct SSSR count -205: ok 6081 # ring membership passed -205: ok 6082 # correct SSSR count -205: ok 6083 # ring membership passed -205: ok 6084 # correct SSSR count -205: ok 6085 # ring membership passed -205: ok 6086 # correct SSSR count -205: ok 6087 # ring membership passed -205: ok 6088 # correct SSSR count -205: ok 6089 # ring membership passed -205: ok 6090 # correct SSSR count -205: ok 6091 # ring membership passed -205: ok 6092 # correct SSSR count -205: ok 6093 # ring membership passed -205: ok 6094 # correct SSSR count -205: ok 6095 # ring membership passed -205: ok 6096 # correct SSSR count -205: ok 6097 # ring membership passed -205: ok 6098 # correct SSSR count -205: ok 6099 # ring membership passed -205: ok 6100 # correct SSSR count -205: ok 6101 # ring membership passed -205: ok 6102 # correct SSSR count -205: ok 6103 # ring membership passed -205: ok 6104 # correct ring bond data -205: ok 6105 # correct ring bond data -205: ok 6106 # correct ring bond data -205: ok 6107 # correct ring bond data -205: ok 6108 # correct ring bond data -205: ok 6109 # correct ring bond data -205: ok 6110 # correct ring bond data -205: ok 6111 # correct ring bond data -205: ok 6112 # correct ring bond data -205: ok 6113 # correct ring bond data -205: ok 6114 # correct ring bond data -205: ok 6115 # correct ring bond data -205: ok 6116 # correct ring bond data -205: ok 6117 # correct ring bond data -205: ok 6118 # SSSR size matches reference -205: ok 6119 # correct SSSR count -205: ok 6120 # ring membership passed -205: ok 6121 # correct SSSR count -205: ok 6122 # ring membership passed -205: ok 6123 # correct SSSR count -205: ok 6124 # ring membership passed -205: ok 6125 # correct SSSR count -205: ok 6126 # ring membership passed -205: ok 6127 # correct SSSR count -205: ok 6128 # ring membership passed -205: ok 6129 # correct SSSR count -205: ok 6130 # ring membership passed -205: ok 6131 # correct SSSR count -205: ok 6132 # ring membership passed -205: ok 6133 # correct SSSR count -205: ok 6134 # ring membership passed -205: ok 6135 # correct SSSR count -205: ok 6136 # ring membership passed -205: ok 6137 # correct SSSR count -205: ok 6138 # ring membership passed -205: ok 6139 # correct SSSR count -205: ok 6140 # ring membership passed -205: ok 6141 # correct SSSR count -205: ok 6142 # ring membership passed -205: ok 6143 # correct SSSR count -205: ok 6144 # ring membership passed -205: ok 6145 # correct SSSR count -205: ok 6146 # ring membership passed -205: ok 6147 # correct ring bond data -205: ok 6148 # correct ring bond data -205: ok 6149 # correct ring bond data -205: ok 6150 # correct ring bond data -205: ok 6151 # correct ring bond data -205: ok 6152 # correct ring bond data -205: ok 6153 # correct ring bond data -205: ok 6154 # correct ring bond data -205: ok 6155 # correct ring bond data -205: ok 6156 # correct ring bond data -205: ok 6157 # correct ring bond data -205: ok 6158 # correct ring bond data -205: ok 6159 # correct ring bond data -205: ok 6160 # correct ring bond data -205: ok 6161 # SSSR size matches reference -205: ok 6162 # correct SSSR count -205: ok 6163 # ring membership passed -205: ok 6164 # correct SSSR count -205: ok 6165 # ring membership passed -205: ok 6166 # correct SSSR count -205: ok 6167 # ring membership passed -205: ok 6168 # correct SSSR count -205: ok 6169 # ring membership passed -205: ok 6170 # correct SSSR count -205: ok 6171 # ring membership passed -205: ok 6172 # correct SSSR count -205: ok 6173 # ring membership passed -205: ok 6174 # correct SSSR count -205: ok 6175 # ring membership passed -205: ok 6176 # correct SSSR count -205: ok 6177 # ring membership passed -205: ok 6178 # correct SSSR count -205: ok 6179 # ring membership passed -205: ok 6180 # correct SSSR count -205: ok 6181 # ring membership passed -205: ok 6182 # correct SSSR count -205: ok 6183 # ring membership passed -205: ok 6184 # correct SSSR count -205: ok 6185 # ring membership passed -205: ok 6186 # correct SSSR count -205: ok 6187 # ring membership passed -205: ok 6188 # correct SSSR count -205: ok 6189 # ring membership passed -205: ok 6190 # correct ring bond data -205: ok 6191 # correct ring bond data -205: ok 6192 # correct ring bond data -205: ok 6193 # correct ring bond data -205: ok 6194 # correct ring bond data -205: ok 6195 # correct ring bond data -205: ok 6196 # correct ring bond data -205: ok 6197 # correct ring bond data -205: ok 6198 # correct ring bond data -205: ok 6199 # correct ring bond data -205: ok 6200 # correct ring bond data -205: ok 6201 # correct ring bond data -205: ok 6202 # SSSR size matches reference -205: ok 6203 # correct SSSR count -205: ok 6204 # ring membership passed -205: ok 6205 # correct SSSR count -205: ok 6206 # ring membership passed -205: ok 6207 # correct SSSR count -205: ok 6208 # ring membership passed -205: ok 6209 # correct SSSR count -205: ok 6210 # ring membership passed -205: ok 6211 # correct SSSR count -205: ok 6212 # ring membership passed -205: ok 6213 # correct SSSR count -205: ok 6214 # ring membership passed -205: ok 6215 # correct SSSR count -205: ok 6216 # ring membership passed -205: ok 6217 # correct SSSR count -205: ok 6218 # ring membership passed -205: ok 6219 # correct SSSR count -205: ok 6220 # ring membership passed -205: ok 6221 # correct SSSR count -205: ok 6222 # ring membership passed -205: ok 6223 # correct SSSR count -205: ok 6224 # ring membership passed -205: ok 6225 # correct SSSR count -205: ok 6226 # ring membership passed -205: ok 6227 # correct ring bond data -205: ok 6228 # correct ring bond data -205: ok 6229 # correct ring bond data -205: ok 6230 # correct ring bond data -205: ok 6231 # correct ring bond data -205: ok 6232 # correct ring bond data -205: ok 6233 # correct ring bond data -205: ok 6234 # correct ring bond data -205: ok 6235 # correct ring bond data -205: ok 6236 # correct ring bond data -205: ok 6237 # correct ring bond data -205: ok 6238 # correct ring bond data -205: ok 6239 # correct ring bond data -205: ok 6240 # correct ring bond data -205: ok 6241 # correct ring bond data -205: ok 6242 # correct ring bond data -205: ok 6243 # correct ring bond data -205: ok 6244 # correct ring bond data -205: ok 6245 # SSSR size matches reference -205: ok 6246 # correct SSSR count -205: ok 6247 # ring membership passed -205: ok 6248 # correct SSSR count -205: ok 6249 # ring membership passed -205: ok 6250 # correct SSSR count -205: ok 6251 # ring membership passed -205: ok 6252 # correct SSSR count -205: ok 6253 # ring membership passed -205: ok 6254 # correct SSSR count -205: ok 6255 # ring membership passed -205: ok 6256 # correct SSSR count -205: ok 6257 # ring membership passed -205: ok 6258 # correct SSSR count -205: ok 6259 # ring membership passed -205: ok 6260 # correct SSSR count -205: ok 6261 # ring membership passed -205: ok 6262 # correct SSSR count -205: ok 6263 # ring membership passed -205: ok 6264 # correct SSSR count -205: ok 6265 # ring membership passed -205: ok 6266 # correct SSSR count -205: ok 6267 # ring membership passed -205: ok 6268 # correct SSSR count -205: ok 6269 # ring membership passed -205: ok 6270 # correct SSSR count -205: ok 6271 # ring membership passed -205: ok 6272 # correct SSSR count -205: ok 6273 # ring membership passed -205: ok 6274 # correct SSSR count -205: ok 6275 # ring membership passed -205: ok 6276 # correct SSSR count -205: ok 6277 # ring membership passed -205: ok 6278 # correct SSSR count -205: ok 6279 # ring membership passed -205: ok 6280 # correct ring bond data -205: ok 6281 # correct ring bond data -205: ok 6282 # correct ring bond data -205: ok 6283 # correct ring bond data -205: ok 6284 # correct ring bond data -205: ok 6285 # correct ring bond data -205: ok 6286 # correct ring bond data -205: ok 6287 # correct ring bond data -205: ok 6288 # correct ring bond data -205: ok 6289 # correct ring bond data -205: ok 6290 # correct ring bond data -205: ok 6291 # correct ring bond data -205: ok 6292 # correct ring bond data -205: ok 6293 # correct ring bond data -205: ok 6294 # correct ring bond data -205: ok 6295 # correct ring bond data -205: ok 6296 # correct ring bond data -205: ok 6297 # correct ring bond data -205: ok 6298 # correct ring bond data -205: ok 6299 # correct ring bond data -205: ok 6300 # correct ring bond data -205: ok 6301 # correct ring bond data -205: ok 6302 # correct ring bond data -205: ok 6303 # correct ring bond data -205: ok 6304 # SSSR size matches reference -205: ok 6305 # correct SSSR count -205: ok 6306 # ring membership passed -205: ok 6307 # correct SSSR count -205: ok 6308 # ring membership passed -205: ok 6309 # correct SSSR count -205: ok 6310 # ring membership passed -205: ok 6311 # correct SSSR count -205: ok 6312 # ring membership passed -205: ok 6313 # correct SSSR count -205: ok 6314 # ring membership passed -205: ok 6315 # correct SSSR count -205: ok 6316 # ring membership passed -205: ok 6317 # correct SSSR count -205: ok 6318 # ring membership passed -205: ok 6319 # correct SSSR count -205: ok 6320 # ring membership passed -205: ok 6321 # correct SSSR count -205: ok 6322 # ring membership passed -205: ok 6323 # correct SSSR count -205: ok 6324 # ring membership passed -205: ok 6325 # correct SSSR count -205: ok 6326 # ring membership passed -205: ok 6327 # correct SSSR count -205: ok 6328 # ring membership passed -205: ok 6329 # correct SSSR count -205: ok 6330 # ring membership passed -205: ok 6331 # correct SSSR count -205: ok 6332 # ring membership passed -205: ok 6333 # correct SSSR count -205: ok 6334 # ring membership passed -205: ok 6335 # correct SSSR count -205: ok 6336 # ring membership passed -205: ok 6337 # correct SSSR count -205: ok 6338 # ring membership passed -205: ok 6339 # correct SSSR count -205: ok 6340 # ring membership passed -205: ok 6341 # correct SSSR count -205: ok 6342 # ring membership passed -205: ok 6343 # correct SSSR count -205: ok 6344 # ring membership passed -205: ok 6345 # correct SSSR count -205: ok 6346 # ring membership passed -205: ok 6347 # correct SSSR count -205: ok 6348 # ring membership passed -205: ok 6349 # correct SSSR count -205: ok 6350 # ring membership passed -205: ok 6351 # correct ring bond data -205: ok 6352 # correct ring bond data -205: ok 6353 # correct ring bond data -205: ok 6354 # correct ring bond data -205: ok 6355 # correct ring bond data -205: ok 6356 # correct ring bond data -205: ok 6357 # correct ring bond data -205: ok 6358 # correct ring bond data -205: ok 6359 # correct ring bond data -205: ok 6360 # correct ring bond data -205: ok 6361 # correct ring bond data -205: ok 6362 # correct ring bond data -205: ok 6363 # correct ring bond data -205: ok 6364 # correct ring bond data -205: ok 6365 # correct ring bond data -205: ok 6366 # correct ring bond data -205: ok 6367 # correct ring bond data -205: ok 6368 # correct ring bond data -205: ok 6369 # correct ring bond data -205: ok 6370 # correct ring bond data -205: ok 6371 # correct ring bond data -205: ok 6372 # SSSR size matches reference -205: ok 6373 # correct SSSR count -205: ok 6374 # ring membership passed -205: ok 6375 # correct SSSR count -205: ok 6376 # ring membership passed -205: ok 6377 # correct SSSR count -205: ok 6378 # ring membership passed -205: ok 6379 # correct SSSR count -205: ok 6380 # ring membership passed -205: ok 6381 # correct SSSR count -205: ok 6382 # ring membership passed -205: ok 6383 # correct SSSR count -205: ok 6384 # ring membership passed -205: ok 6385 # correct SSSR count -205: ok 6386 # ring membership passed -205: ok 6387 # correct SSSR count -205: ok 6388 # ring membership passed -205: ok 6389 # correct SSSR count -205: ok 6390 # ring membership passed -205: ok 6391 # correct SSSR count -205: ok 6392 # ring membership passed -205: ok 6393 # correct SSSR count -205: ok 6394 # ring membership passed -205: ok 6395 # correct SSSR count -205: ok 6396 # ring membership passed -205: ok 6397 # correct SSSR count -205: ok 6398 # ring membership passed -205: ok 6399 # correct SSSR count -205: ok 6400 # ring membership passed -205: ok 6401 # correct SSSR count -205: ok 6402 # ring membership passed -205: ok 6403 # correct SSSR count -205: ok 6404 # ring membership passed -205: ok 6405 # correct SSSR count -205: ok 6406 # ring membership passed -205: ok 6407 # correct SSSR count -205: ok 6408 # ring membership passed -205: ok 6409 # correct SSSR count -205: ok 6410 # ring membership passed -205: ok 6411 # correct SSSR count -205: ok 6412 # ring membership passed -205: ok 6413 # correct ring bond data -205: ok 6414 # correct ring bond data -205: ok 6415 # correct ring bond data -205: ok 6416 # correct ring bond data -205: ok 6417 # correct ring bond data -205: ok 6418 # correct ring bond data -205: ok 6419 # correct ring bond data -205: ok 6420 # correct ring bond data -205: ok 6421 # correct ring bond data -205: ok 6422 # correct ring bond data -205: ok 6423 # correct ring bond data -205: ok 6424 # correct ring bond data -205: ok 6425 # correct ring bond data -205: ok 6426 # correct ring bond data -205: ok 6427 # correct ring bond data -205: ok 6428 # correct ring bond data -205: ok 6429 # correct ring bond data -205: ok 6430 # correct ring bond data -205: ok 6431 # correct ring bond data -205: ok 6432 # correct ring bond data -205: ok 6433 # correct ring bond data -205: ok 6434 # correct ring bond data -205: ok 6435 # correct ring bond data -205: ok 6436 # correct ring bond data -205: ok 6437 # correct ring bond data -205: ok 6438 # correct ring bond data -205: ok 6439 # correct ring bond data -205: ok 6440 # SSSR size matches reference -205: ok 6441 # correct SSSR count -205: ok 6442 # ring membership passed -205: ok 6443 # correct SSSR count -205: ok 6444 # ring membership passed -205: ok 6445 # correct SSSR count -205: ok 6446 # ring membership passed -205: ok 6447 # correct SSSR count -205: ok 6448 # ring membership passed -205: ok 6449 # correct SSSR count -205: ok 6450 # ring membership passed -205: ok 6451 # correct SSSR count -205: ok 6452 # ring membership passed -205: ok 6453 # correct SSSR count -205: ok 6454 # ring membership passed -205: ok 6455 # correct SSSR count -205: ok 6456 # ring membership passed -205: ok 6457 # correct SSSR count -205: ok 6458 # ring membership passed -205: ok 6459 # correct SSSR count -205: ok 6460 # ring membership passed -205: ok 6461 # correct SSSR count -205: ok 6462 # ring membership passed -205: ok 6463 # correct SSSR count -205: ok 6464 # ring membership passed -205: ok 6465 # correct SSSR count -205: ok 6466 # ring membership passed -205: ok 6467 # correct SSSR count -205: ok 6468 # ring membership passed -205: ok 6469 # correct SSSR count -205: ok 6470 # ring membership passed -205: ok 6471 # correct SSSR count -205: ok 6472 # ring membership passed -205: ok 6473 # correct SSSR count -205: ok 6474 # ring membership passed -205: ok 6475 # correct SSSR count -205: ok 6476 # ring membership passed -205: ok 6477 # correct SSSR count -205: ok 6478 # ring membership passed -205: ok 6479 # correct SSSR count -205: ok 6480 # ring membership passed -205: ok 6481 # correct SSSR count -205: ok 6482 # ring membership passed -205: ok 6483 # correct SSSR count -205: ok 6484 # ring membership passed -205: ok 6485 # correct SSSR count -205: ok 6486 # ring membership passed -205: ok 6487 # correct SSSR count -205: ok 6488 # ring membership passed -205: ok 6489 # correct SSSR count -205: ok 6490 # ring membership passed -205: ok 6491 # correct ring bond data -205: ok 6492 # correct ring bond data -205: ok 6493 # correct ring bond data -205: ok 6494 # correct ring bond data -205: ok 6495 # correct ring bond data -205: ok 6496 # correct ring bond data -205: ok 6497 # correct ring bond data -205: ok 6498 # correct ring bond data -205: ok 6499 # correct ring bond data -205: ok 6500 # correct ring bond data -205: ok 6501 # correct ring bond data -205: ok 6502 # correct ring bond data -205: ok 6503 # correct ring bond data -205: ok 6504 # correct ring bond data -205: ok 6505 # correct ring bond data -205: ok 6506 # SSSR size matches reference -205: ok 6507 # correct SSSR count -205: ok 6508 # ring membership passed -205: ok 6509 # correct SSSR count -205: ok 6510 # ring membership passed -205: ok 6511 # correct SSSR count -205: ok 6512 # ring membership passed -205: ok 6513 # correct SSSR count -205: ok 6514 # ring membership passed -205: ok 6515 # correct SSSR count -205: ok 6516 # ring membership passed -205: ok 6517 # correct SSSR count -205: ok 6518 # ring membership passed -205: ok 6519 # correct SSSR count -205: ok 6520 # ring membership passed -205: ok 6521 # correct SSSR count -205: ok 6522 # ring membership passed -205: ok 6523 # correct SSSR count -205: ok 6524 # ring membership passed -205: ok 6525 # correct SSSR count -205: ok 6526 # ring membership passed -205: ok 6527 # correct SSSR count -205: ok 6528 # ring membership passed -205: ok 6529 # correct SSSR count -205: ok 6530 # ring membership passed -205: ok 6531 # correct SSSR count -205: ok 6532 # ring membership passed -205: ok 6533 # correct SSSR count -205: ok 6534 # ring membership passed -205: ok 6535 # correct SSSR count -205: ok 6536 # ring membership passed -205: ok 6537 # correct ring bond data -205: ok 6538 # correct ring bond data -205: ok 6539 # correct ring bond data -205: ok 6540 # correct ring bond data -205: ok 6541 # correct ring bond data -205: ok 6542 # correct ring bond data -205: ok 6543 # correct ring bond data -205: ok 6544 # correct ring bond data -205: ok 6545 # correct ring bond data -205: ok 6546 # correct ring bond data -205: ok 6547 # correct ring bond data -205: ok 6548 # correct ring bond data -205: ok 6549 # correct ring bond data -205: ok 6550 # correct ring bond data -205: ok 6551 # correct ring bond data -205: ok 6552 # correct ring bond data -205: ok 6553 # correct ring bond data -205: ok 6554 # correct ring bond data -205: ok 6555 # correct ring bond data -205: ok 6556 # correct ring bond data -205: ok 6557 # SSSR size matches reference -205: ok 6558 # correct SSSR count -205: ok 6559 # ring membership passed -205: ok 6560 # correct SSSR count -205: ok 6561 # ring membership passed -205: ok 6562 # correct SSSR count -205: ok 6563 # ring membership passed -205: ok 6564 # correct SSSR count -205: ok 6565 # ring membership passed -205: ok 6566 # correct SSSR count -205: ok 6567 # ring membership passed -205: ok 6568 # correct SSSR count -205: ok 6569 # ring membership passed -205: ok 6570 # correct SSSR count -205: ok 6571 # ring membership passed -205: ok 6572 # correct SSSR count -205: ok 6573 # ring membership passed -205: ok 6574 # correct SSSR count -205: ok 6575 # ring membership passed -205: ok 6576 # correct SSSR count -205: ok 6577 # ring membership passed -205: ok 6578 # correct SSSR count -205: ok 6579 # ring membership passed -205: ok 6580 # correct SSSR count -205: ok 6581 # ring membership passed -205: ok 6582 # correct SSSR count -205: ok 6583 # ring membership passed -205: ok 6584 # correct SSSR count -205: ok 6585 # ring membership passed -205: ok 6586 # correct SSSR count -205: ok 6587 # ring membership passed -205: ok 6588 # correct SSSR count -205: ok 6589 # ring membership passed -205: ok 6590 # correct SSSR count -205: ok 6591 # ring membership passed -205: ok 6592 # correct SSSR count -205: ok 6593 # ring membership passed -205: ok 6594 # correct SSSR count -205: ok 6595 # ring membership passed -205: ok 6596 # correct ring bond data -205: ok 6597 # correct ring bond data -205: ok 6598 # correct ring bond data -205: ok 6599 # correct ring bond data -205: ok 6600 # correct ring bond data -205: ok 6601 # correct ring bond data -205: ok 6602 # correct ring bond data -205: ok 6603 # correct ring bond data -205: ok 6604 # correct ring bond data -205: ok 6605 # correct ring bond data -205: ok 6606 # correct ring bond data -205: ok 6607 # correct ring bond data -205: ok 6608 # correct ring bond data -205: ok 6609 # correct ring bond data -205: ok 6610 # SSSR size matches reference -205: ok 6611 # correct SSSR count -205: ok 6612 # ring membership passed -205: ok 6613 # correct SSSR count -205: ok 6614 # ring membership passed -205: ok 6615 # correct SSSR count -205: ok 6616 # ring membership passed -205: ok 6617 # correct SSSR count -205: ok 6618 # ring membership passed -205: ok 6619 # correct SSSR count -205: ok 6620 # ring membership passed -205: ok 6621 # correct SSSR count -205: ok 6622 # ring membership passed -205: ok 6623 # correct SSSR count -205: ok 6624 # ring membership passed -205: ok 6625 # correct SSSR count -205: ok 6626 # ring membership passed -205: ok 6627 # correct SSSR count -205: ok 6628 # ring membership passed -205: ok 6629 # correct SSSR count -205: ok 6630 # ring membership passed -205: ok 6631 # correct SSSR count -205: ok 6632 # ring membership passed -205: ok 6633 # correct SSSR count -205: ok 6634 # ring membership passed -205: ok 6635 # correct SSSR count -205: ok 6636 # ring membership passed -205: ok 6637 # correct SSSR count -205: ok 6638 # ring membership passed -205: ok 6639 # correct ring bond data -205: ok 6640 # correct ring bond data -205: ok 6641 # correct ring bond data -205: ok 6642 # correct ring bond data -205: ok 6643 # correct ring bond data -205: ok 6644 # correct ring bond data -205: ok 6645 # correct ring bond data -205: ok 6646 # correct ring bond data -205: ok 6647 # correct ring bond data -205: ok 6648 # correct ring bond data -205: ok 6649 # correct ring bond data -205: ok 6650 # correct ring bond data -205: ok 6651 # correct ring bond data -205: ok 6652 # correct ring bond data -205: ok 6653 # SSSR size matches reference -205: ok 6654 # correct SSSR count -205: ok 6655 # ring membership passed -205: ok 6656 # correct SSSR count -205: ok 6657 # ring membership passed -205: ok 6658 # correct SSSR count -205: ok 6659 # ring membership passed -205: ok 6660 # correct SSSR count -205: ok 6661 # ring membership passed -205: ok 6662 # correct SSSR count -205: ok 6663 # ring membership passed -205: ok 6664 # correct SSSR count -205: ok 6665 # ring membership passed -205: ok 6666 # correct SSSR count -205: ok 6667 # ring membership passed -205: ok 6668 # correct SSSR count -205: ok 6669 # ring membership passed -205: ok 6670 # correct SSSR count -205: ok 6671 # ring membership passed -205: ok 6672 # correct SSSR count -205: ok 6673 # ring membership passed -205: ok 6674 # correct SSSR count -205: ok 6675 # ring membership passed -205: ok 6676 # correct SSSR count -205: ok 6677 # ring membership passed -205: ok 6678 # correct SSSR count -205: ok 6679 # ring membership passed -205: ok 6680 # correct SSSR count -205: ok 6681 # ring membership passed -205: ok 6682 # correct ring bond data -205: ok 6683 # correct ring bond data -205: ok 6684 # correct ring bond data -205: ok 6685 # correct ring bond data -205: ok 6686 # correct ring bond data -205: ok 6687 # correct ring bond data -205: ok 6688 # correct ring bond data -205: ok 6689 # correct ring bond data -205: ok 6690 # correct ring bond data -205: ok 6691 # correct ring bond data -205: ok 6692 # correct ring bond data -205: ok 6693 # correct ring bond data -205: ok 6694 # correct ring bond data -205: ok 6695 # correct ring bond data -205: ok 6696 # correct ring bond data -205: ok 6697 # correct ring bond data -205: ok 6698 # correct ring bond data -205: ok 6699 # SSSR size matches reference -205: ok 6700 # correct SSSR count -205: ok 6701 # ring membership passed -205: ok 6702 # correct SSSR count -205: ok 6703 # ring membership passed -205: ok 6704 # correct SSSR count -205: ok 6705 # ring membership passed -205: ok 6706 # correct SSSR count -205: ok 6707 # ring membership passed -205: ok 6708 # correct SSSR count -205: ok 6709 # ring membership passed -205: ok 6710 # correct SSSR count -205: ok 6711 # ring membership passed -205: ok 6712 # correct SSSR count -205: ok 6713 # ring membership passed -205: ok 6714 # correct SSSR count -205: ok 6715 # ring membership passed -205: ok 6716 # correct SSSR count -205: ok 6717 # ring membership passed -205: ok 6718 # correct SSSR count -205: ok 6719 # ring membership passed -205: ok 6720 # correct SSSR count -205: ok 6721 # ring membership passed -205: ok 6722 # correct SSSR count -205: ok 6723 # ring membership passed -205: ok 6724 # correct SSSR count -205: ok 6725 # ring membership passed -205: ok 6726 # correct SSSR count -205: ok 6727 # ring membership passed -205: ok 6728 # correct SSSR count -205: ok 6729 # ring membership passed -205: ok 6730 # correct SSSR count -205: ok 6731 # ring membership passed -205: ok 6732 # correct SSSR count -205: ok 6733 # ring membership passed -205: ok 6734 # correct ring bond data -205: ok 6735 # correct ring bond data -205: ok 6736 # correct ring bond data -205: ok 6737 # correct ring bond data -205: ok 6738 # correct ring bond data -205: ok 6739 # correct ring bond data -205: ok 6740 # correct ring bond data -205: ok 6741 # correct ring bond data -205: ok 6742 # correct ring bond data -205: ok 6743 # correct ring bond data -205: ok 6744 # correct ring bond data -205: ok 6745 # correct ring bond data -205: ok 6746 # correct ring bond data -205: ok 6747 # correct ring bond data -205: ok 6748 # correct ring bond data -205: ok 6749 # correct ring bond data -205: ok 6750 # correct ring bond data -205: ok 6751 # correct ring bond data -205: ok 6752 # correct ring bond data -205: ok 6753 # correct ring bond data -205: ok 6754 # correct ring bond data -205: ok 6755 # correct ring bond data -205: ok 6756 # correct ring bond data -205: ok 6757 # correct ring bond data -205: ok 6758 # correct ring bond data -205: ok 6759 # correct ring bond data -205: ok 6760 # correct ring bond data -205: ok 6761 # correct ring bond data -205: ok 6762 # SSSR size matches reference -205: ok 6763 # correct SSSR count -205: ok 6764 # ring membership passed -205: ok 6765 # correct SSSR count -205: ok 6766 # ring membership passed -205: ok 6767 # correct SSSR count -205: ok 6768 # ring membership passed -205: ok 6769 # correct SSSR count -205: ok 6770 # ring membership passed -205: ok 6771 # correct SSSR count -205: ok 6772 # ring membership passed -205: ok 6773 # correct SSSR count -205: ok 6774 # ring membership passed -205: ok 6775 # correct SSSR count -205: ok 6776 # ring membership passed -205: ok 6777 # correct SSSR count -205: ok 6778 # ring membership passed -205: ok 6779 # correct SSSR count -205: ok 6780 # ring membership passed -205: ok 6781 # correct SSSR count -205: ok 6782 # ring membership passed -205: ok 6783 # correct SSSR count -205: ok 6784 # ring membership passed -205: ok 6785 # correct SSSR count -205: ok 6786 # ring membership passed -205: ok 6787 # correct SSSR count -205: ok 6788 # ring membership passed -205: ok 6789 # correct SSSR count -205: ok 6790 # ring membership passed -205: ok 6791 # correct SSSR count -205: ok 6792 # ring membership passed -205: ok 6793 # correct SSSR count -205: ok 6794 # ring membership passed -205: ok 6795 # correct SSSR count -205: ok 6796 # ring membership passed -205: ok 6797 # correct SSSR count -205: ok 6798 # ring membership passed -205: ok 6799 # correct SSSR count -205: ok 6800 # ring membership passed -205: ok 6801 # correct SSSR count -205: ok 6802 # ring membership passed -205: ok 6803 # correct SSSR count -205: ok 6804 # ring membership passed -205: ok 6805 # correct SSSR count -205: ok 6806 # ring membership passed -205: ok 6807 # correct SSSR count -205: ok 6808 # ring membership passed -205: ok 6809 # correct SSSR count -205: ok 6810 # ring membership passed -205: ok 6811 # correct SSSR count -205: ok 6812 # ring membership passed -205: ok 6813 # correct SSSR count -205: ok 6814 # ring membership passed -205: ok 6815 # correct ring bond data -205: ok 6816 # correct ring bond data -205: ok 6817 # correct ring bond data -205: ok 6818 # correct ring bond data -205: ok 6819 # correct ring bond data -205: ok 6820 # correct ring bond data -205: ok 6821 # correct ring bond data -205: ok 6822 # correct ring bond data -205: ok 6823 # correct ring bond data -205: ok 6824 # correct ring bond data -205: ok 6825 # correct ring bond data -205: ok 6826 # correct ring bond data -205: ok 6827 # correct ring bond data -205: ok 6828 # correct ring bond data -205: ok 6829 # correct ring bond data -205: ok 6830 # correct ring bond data -205: ok 6831 # correct ring bond data -205: ok 6832 # correct ring bond data -205: ok 6833 # correct ring bond data -205: ok 6834 # correct ring bond data -205: ok 6835 # correct ring bond data -205: ok 6836 # correct ring bond data -205: ok 6837 # correct ring bond data -205: ok 6838 # correct ring bond data -205: ok 6839 # correct ring bond data -205: ok 6840 # correct ring bond data -205: ok 6841 # SSSR size matches reference -205: ok 6842 # correct SSSR count -205: ok 6843 # ring membership passed -205: ok 6844 # correct SSSR count -205: ok 6845 # ring membership passed -205: ok 6846 # correct SSSR count -205: ok 6847 # ring membership passed -205: ok 6848 # correct SSSR count -205: ok 6849 # ring membership passed -205: ok 6850 # correct SSSR count -205: ok 6851 # ring membership passed -205: ok 6852 # correct SSSR count -205: ok 6853 # ring membership passed -205: ok 6854 # correct SSSR count -205: ok 6855 # ring membership passed -205: ok 6856 # correct SSSR count -205: ok 6857 # ring membership passed -205: ok 6858 # correct SSSR count -205: ok 6859 # ring membership passed -205: ok 6860 # correct SSSR count -205: ok 6861 # ring membership passed -205: ok 6862 # correct SSSR count -205: ok 6863 # ring membership passed -205: ok 6864 # correct SSSR count -205: ok 6865 # ring membership passed -205: ok 6866 # correct SSSR count -205: ok 6867 # ring membership passed -205: ok 6868 # correct SSSR count -205: ok 6869 # ring membership passed -205: ok 6870 # correct SSSR count -205: ok 6871 # ring membership passed -205: ok 6872 # correct SSSR count -205: ok 6873 # ring membership passed -205: ok 6874 # correct SSSR count -205: ok 6875 # ring membership passed -205: ok 6876 # correct SSSR count -205: ok 6877 # ring membership passed -205: ok 6878 # correct SSSR count -205: ok 6879 # ring membership passed -205: ok 6880 # correct SSSR count -205: ok 6881 # ring membership passed -205: ok 6882 # correct SSSR count -205: ok 6883 # ring membership passed -205: ok 6884 # correct SSSR count -205: ok 6885 # ring membership passed -205: ok 6886 # correct SSSR count -205: ok 6887 # ring membership passed -205: ok 6888 # correct SSSR count -205: ok 6889 # ring membership passed -205: ok 6890 # correct ring bond data -205: ok 6891 # correct ring bond data -205: ok 6892 # correct ring bond data -205: ok 6893 # correct ring bond data -205: ok 6894 # correct ring bond data -205: ok 6895 # correct ring bond data -205: ok 6896 # correct ring bond data -205: ok 6897 # correct ring bond data -205: ok 6898 # correct ring bond data -205: ok 6899 # correct ring bond data -205: ok 6900 # correct ring bond data -205: ok 6901 # correct ring bond data -205: ok 6902 # correct ring bond data -205: ok 6903 # correct ring bond data -205: ok 6904 # SSSR size matches reference -205: ok 6905 # correct SSSR count -205: ok 6906 # ring membership passed -205: ok 6907 # correct SSSR count -205: ok 6908 # ring membership passed -205: ok 6909 # correct SSSR count -205: ok 6910 # ring membership passed -205: ok 6911 # correct SSSR count -205: ok 6912 # ring membership passed -205: ok 6913 # correct SSSR count -205: ok 6914 # ring membership passed -205: ok 6915 # correct SSSR count -205: ok 6916 # ring membership passed -205: ok 6917 # correct SSSR count -205: ok 6918 # ring membership passed -205: ok 6919 # correct SSSR count -205: ok 6920 # ring membership passed -205: ok 6921 # correct SSSR count -205: ok 6922 # ring membership passed -205: ok 6923 # correct SSSR count -205: ok 6924 # ring membership passed -205: ok 6925 # correct SSSR count -205: ok 6926 # ring membership passed -205: ok 6927 # correct SSSR count -205: ok 6928 # ring membership passed -205: ok 6929 # correct SSSR count -205: ok 6930 # ring membership passed -205: ok 6931 # correct SSSR count -205: ok 6932 # ring membership passed -205: ok 6933 # correct ring bond data -205: ok 6934 # correct ring bond data -205: ok 6935 # correct ring bond data -205: ok 6936 # correct ring bond data -205: ok 6937 # correct ring bond data -205: ok 6938 # correct ring bond data -205: ok 6939 # correct ring bond data -205: ok 6940 # correct ring bond data -205: ok 6941 # correct ring bond data -205: ok 6942 # correct ring bond data -205: ok 6943 # correct ring bond data -205: ok 6944 # correct ring bond data -205: ok 6945 # correct ring bond data -205: ok 6946 # correct ring bond data -205: ok 6947 # correct ring bond data -205: ok 6948 # correct ring bond data -205: ok 6949 # correct ring bond data -205: ok 6950 # correct ring bond data -205: ok 6951 # SSSR size matches reference -205: ok 6952 # correct SSSR count -205: ok 6953 # ring membership passed -205: ok 6954 # correct SSSR count -205: ok 6955 # ring membership passed -205: ok 6956 # correct SSSR count -205: ok 6957 # ring membership passed -205: ok 6958 # correct SSSR count -205: ok 6959 # ring membership passed -205: ok 6960 # correct SSSR count -205: ok 6961 # ring membership passed -205: ok 6962 # correct SSSR count -205: ok 6963 # ring membership passed -205: ok 6964 # correct SSSR count -205: ok 6965 # ring membership passed -205: ok 6966 # correct SSSR count -205: ok 6967 # ring membership passed -205: ok 6968 # correct SSSR count -205: ok 6969 # ring membership passed -205: ok 6970 # correct SSSR count -205: ok 6971 # ring membership passed -205: ok 6972 # correct SSSR count -205: ok 6973 # ring membership passed -205: ok 6974 # correct SSSR count -205: ok 6975 # ring membership passed -205: ok 6976 # correct SSSR count -205: ok 6977 # ring membership passed -205: ok 6978 # correct SSSR count -205: ok 6979 # ring membership passed -205: ok 6980 # correct SSSR count -205: ok 6981 # ring membership passed -205: ok 6982 # correct SSSR count -205: ok 6983 # ring membership passed -205: ok 6984 # correct SSSR count -205: ok 6985 # ring membership passed -205: ok 6986 # correct SSSR count -205: ok 6987 # ring membership passed -205: ok 6988 # correct ring bond data -205: ok 6989 # correct ring bond data -205: ok 6990 # correct ring bond data -205: ok 6991 # correct ring bond data -205: ok 6992 # correct ring bond data -205: ok 6993 # correct ring bond data -205: ok 6994 # correct ring bond data -205: ok 6995 # correct ring bond data -205: ok 6996 # correct ring bond data -205: ok 6997 # correct ring bond data -205: ok 6998 # correct ring bond data -205: ok 6999 # correct ring bond data -205: ok 7000 # correct ring bond data -205: ok 7001 # correct ring bond data -205: ok 7002 # correct ring bond data -205: ok 7003 # correct ring bond data -205: ok 7004 # correct ring bond data -205: ok 7005 # correct ring bond data -205: ok 7006 # correct ring bond data -205: ok 7007 # correct ring bond data -205: ok 7008 # correct ring bond data -205: ok 7009 # SSSR size matches reference -205: ok 7010 # correct SSSR count -205: ok 7011 # ring membership passed -205: ok 7012 # correct SSSR count -205: ok 7013 # ring membership passed -205: ok 7014 # correct SSSR count -205: ok 7015 # ring membership passed -205: ok 7016 # correct SSSR count -205: ok 7017 # ring membership passed -205: ok 7018 # correct SSSR count -205: ok 7019 # ring membership passed -205: ok 7020 # correct SSSR count -205: ok 7021 # ring membership passed -205: ok 7022 # correct SSSR count -205: ok 7023 # ring membership passed -205: ok 7024 # correct SSSR count -205: ok 7025 # ring membership passed -205: ok 7026 # correct SSSR count -205: ok 7027 # ring membership passed -205: ok 7028 # correct SSSR count -205: ok 7029 # ring membership passed -205: ok 7030 # correct SSSR count -205: ok 7031 # ring membership passed -205: ok 7032 # correct SSSR count -205: ok 7033 # ring membership passed -205: ok 7034 # correct SSSR count -205: ok 7035 # ring membership passed -205: ok 7036 # correct SSSR count -205: ok 7037 # ring membership passed -205: ok 7038 # correct SSSR count -205: ok 7039 # ring membership passed -205: ok 7040 # correct SSSR count -205: ok 7041 # ring membership passed -205: ok 7042 # correct SSSR count -205: ok 7043 # ring membership passed -205: ok 7044 # correct SSSR count -205: ok 7045 # ring membership passed -205: ok 7046 # correct SSSR count -205: ok 7047 # ring membership passed -205: ok 7048 # correct SSSR count -205: ok 7049 # ring membership passed -205: ok 7050 # correct ring bond data -205: ok 7051 # correct ring bond data -205: ok 7052 # correct ring bond data -205: ok 7053 # correct ring bond data -205: ok 7054 # correct ring bond data -205: ok 7055 # correct ring bond data -205: ok 7056 # correct ring bond data -205: ok 7057 # correct ring bond data -205: ok 7058 # correct ring bond data -205: ok 7059 # correct ring bond data -205: ok 7060 # correct ring bond data -205: ok 7061 # correct ring bond data -205: ok 7062 # correct ring bond data -205: ok 7063 # correct ring bond data -205: ok 7064 # correct ring bond data -205: ok 7065 # correct ring bond data -205: ok 7066 # correct ring bond data -205: ok 7067 # correct ring bond data -205: ok 7068 # correct ring bond data -205: ok 7069 # correct ring bond data -205: ok 7070 # correct ring bond data -205: ok 7071 # correct ring bond data -205: ok 7072 # correct ring bond data -205: ok 7073 # SSSR size matches reference -205: ok 7074 # correct SSSR count -205: ok 7075 # ring membership passed -205: ok 7076 # correct SSSR count -205: ok 7077 # ring membership passed -205: ok 7078 # correct SSSR count -205: ok 7079 # ring membership passed -205: ok 7080 # correct SSSR count -205: ok 7081 # ring membership passed -205: ok 7082 # correct SSSR count -205: ok 7083 # ring membership passed -205: ok 7084 # correct SSSR count -205: ok 7085 # ring membership passed -205: ok 7086 # correct SSSR count -205: ok 7087 # ring membership passed -205: ok 7088 # correct SSSR count -205: ok 7089 # ring membership passed -205: ok 7090 # correct SSSR count -205: ok 7091 # ring membership passed -205: ok 7092 # correct SSSR count -205: ok 7093 # ring membership passed -205: ok 7094 # correct SSSR count -205: ok 7095 # ring membership passed -205: ok 7096 # correct SSSR count -205: ok 7097 # ring membership passed -205: ok 7098 # correct SSSR count -205: ok 7099 # ring membership passed -205: ok 7100 # correct SSSR count -205: ok 7101 # ring membership passed -205: ok 7102 # correct SSSR count -205: ok 7103 # ring membership passed -205: ok 7104 # correct SSSR count -205: ok 7105 # ring membership passed -205: ok 7106 # correct SSSR count -205: ok 7107 # ring membership passed -205: ok 7108 # correct SSSR count -205: ok 7109 # ring membership passed -205: ok 7110 # correct SSSR count -205: ok 7111 # ring membership passed -205: ok 7112 # correct SSSR count -205: ok 7113 # ring membership passed -205: ok 7114 # correct ring bond data -205: ok 7115 # correct ring bond data -205: ok 7116 # correct ring bond data -205: ok 7117 # correct ring bond data -205: ok 7118 # correct ring bond data -205: ok 7119 # correct ring bond data -205: ok 7120 # correct ring bond data -205: ok 7121 # correct ring bond data -205: ok 7122 # correct ring bond data -205: ok 7123 # correct ring bond data -205: ok 7124 # correct ring bond data -205: ok 7125 # SSSR size matches reference -205: ok 7126 # correct SSSR count -205: ok 7127 # ring membership passed -205: ok 7128 # correct SSSR count -205: ok 7129 # ring membership passed -205: ok 7130 # correct SSSR count -205: ok 7131 # ring membership passed -205: ok 7132 # correct SSSR count -205: ok 7133 # ring membership passed -205: ok 7134 # correct SSSR count -205: ok 7135 # ring membership passed -205: ok 7136 # correct SSSR count -205: ok 7137 # ring membership passed -205: ok 7138 # correct SSSR count -205: ok 7139 # ring membership passed -205: ok 7140 # correct SSSR count -205: ok 7141 # ring membership passed -205: ok 7142 # correct SSSR count -205: ok 7143 # ring membership passed -205: ok 7144 # correct SSSR count -205: ok 7145 # ring membership passed -205: ok 7146 # correct SSSR count -205: ok 7147 # ring membership passed -205: ok 7148 # correct SSSR count -205: ok 7149 # ring membership passed -205: ok 7150 # correct ring bond data -205: ok 7151 # correct ring bond data -205: ok 7152 # correct ring bond data -205: ok 7153 # correct ring bond data -205: ok 7154 # correct ring bond data -205: ok 7155 # correct ring bond data -205: ok 7156 # correct ring bond data -205: ok 7157 # correct ring bond data -205: ok 7158 # correct ring bond data -205: ok 7159 # correct ring bond data -205: ok 7160 # correct ring bond data -205: ok 7161 # correct ring bond data -205: ok 7162 # correct ring bond data -205: ok 7163 # correct ring bond data -205: ok 7164 # correct ring bond data -205: ok 7165 # correct ring bond data -205: ok 7166 # correct ring bond data -205: ok 7167 # correct ring bond data -205: ok 7168 # correct ring bond data -205: ok 7169 # correct ring bond data -205: ok 7170 # correct ring bond data -205: ok 7171 # correct ring bond data -205: ok 7172 # correct ring bond data -205: ok 7173 # correct ring bond data -205: ok 7174 # correct ring bond data -205: ok 7175 # correct ring bond data -205: ok 7176 # correct ring bond data -205: ok 7177 # correct ring bond data -205: ok 7178 # correct ring bond data -205: ok 7179 # correct ring bond data -205: ok 7180 # SSSR size matches reference -205: ok 7181 # correct SSSR count -205: ok 7182 # ring membership passed -205: ok 7183 # correct SSSR count -205: ok 7184 # ring membership passed -205: ok 7185 # correct SSSR count -205: ok 7186 # ring membership passed -205: ok 7187 # correct SSSR count -205: ok 7188 # ring membership passed -205: ok 7189 # correct SSSR count -205: ok 7190 # ring membership passed -205: ok 7191 # correct SSSR count -205: ok 7192 # ring membership passed -205: ok 7193 # correct SSSR count -205: ok 7194 # ring membership passed -205: ok 7195 # correct SSSR count -205: ok 7196 # ring membership passed -205: ok 7197 # correct SSSR count -205: ok 7198 # ring membership passed -205: ok 7199 # correct SSSR count -205: ok 7200 # ring membership passed -205: ok 7201 # correct SSSR count -205: ok 7202 # ring membership passed -205: ok 7203 # correct SSSR count -205: ok 7204 # ring membership passed -205: ok 7205 # correct SSSR count -205: ok 7206 # ring membership passed -205: ok 7207 # correct SSSR count -205: ok 7208 # ring membership passed -205: ok 7209 # correct SSSR count -205: ok 7210 # ring membership passed -205: ok 7211 # correct SSSR count -205: ok 7212 # ring membership passed -205: ok 7213 # correct SSSR count -205: ok 7214 # ring membership passed -205: ok 7215 # correct SSSR count -205: ok 7216 # ring membership passed -205: ok 7217 # correct SSSR count -205: ok 7218 # ring membership passed -205: ok 7219 # correct SSSR count -205: ok 7220 # ring membership passed -205: ok 7221 # correct SSSR count -205: ok 7222 # ring membership passed -205: ok 7223 # correct SSSR count -205: ok 7224 # ring membership passed -205: ok 7225 # correct SSSR count -205: ok 7226 # ring membership passed -205: ok 7227 # correct SSSR count -205: ok 7228 # ring membership passed -205: ok 7229 # correct SSSR count -205: ok 7230 # ring membership passed -205: ok 7231 # correct SSSR count -205: ok 7232 # ring membership passed -205: ok 7233 # correct ring bond data -205: ok 7234 # correct ring bond data -205: ok 7235 # correct ring bond data -205: ok 7236 # correct ring bond data -205: ok 7237 # correct ring bond data -205: ok 7238 # correct ring bond data -205: ok 7239 # correct ring bond data -205: ok 7240 # correct ring bond data -205: ok 7241 # correct ring bond data -205: ok 7242 # correct ring bond data -205: ok 7243 # correct ring bond data -205: ok 7244 # correct ring bond data -205: ok 7245 # SSSR size matches reference -205: ok 7246 # correct SSSR count -205: ok 7247 # ring membership passed -205: ok 7248 # correct SSSR count -205: ok 7249 # ring membership passed -205: ok 7250 # correct SSSR count -205: ok 7251 # ring membership passed -205: ok 7252 # correct SSSR count -205: ok 7253 # ring membership passed -205: ok 7254 # correct SSSR count -205: ok 7255 # ring membership passed -205: ok 7256 # correct SSSR count -205: ok 7257 # ring membership passed -205: ok 7258 # correct SSSR count -205: ok 7259 # ring membership passed -205: ok 7260 # correct SSSR count -205: ok 7261 # ring membership passed -205: ok 7262 # correct SSSR count -205: ok 7263 # ring membership passed -205: ok 7264 # correct SSSR count -205: ok 7265 # ring membership passed -205: ok 7266 # correct SSSR count -205: ok 7267 # ring membership passed -205: ok 7268 # correct ring bond data -205: ok 7269 # correct ring bond data -205: ok 7270 # correct ring bond data -205: ok 7271 # correct ring bond data -205: ok 7272 # correct ring bond data -205: ok 7273 # correct ring bond data -205: ok 7274 # correct ring bond data -205: ok 7275 # correct ring bond data -205: ok 7276 # correct ring bond data -205: ok 7277 # correct ring bond data -205: ok 7278 # correct ring bond data -205: ok 7279 # correct ring bond data -205: ok 7280 # correct ring bond data -205: ok 7281 # correct ring bond data -205: ok 7282 # correct ring bond data -205: ok 7283 # correct ring bond data -205: ok 7284 # correct ring bond data -205: ok 7285 # correct ring bond data -205: ok 7286 # correct ring bond data -205: ok 7287 # correct ring bond data -205: ok 7288 # correct ring bond data -205: ok 7289 # correct ring bond data -205: ok 7290 # correct ring bond data -205: ok 7291 # SSSR size matches reference -205: ok 7292 # correct SSSR count -205: ok 7293 # ring membership passed -205: ok 7294 # correct SSSR count -205: ok 7295 # ring membership passed -205: ok 7296 # correct SSSR count -205: ok 7297 # ring membership passed -205: ok 7298 # correct SSSR count -205: ok 7299 # ring membership passed -205: ok 7300 # correct SSSR count -205: ok 7301 # ring membership passed -205: ok 7302 # correct SSSR count -205: ok 7303 # ring membership passed -205: ok 7304 # correct SSSR count -205: ok 7305 # ring membership passed -205: ok 7306 # correct SSSR count -205: ok 7307 # ring membership passed -205: ok 7308 # correct SSSR count -205: ok 7309 # ring membership passed -205: ok 7310 # correct SSSR count -205: ok 7311 # ring membership passed -205: ok 7312 # correct SSSR count -205: ok 7313 # ring membership passed -205: ok 7314 # correct SSSR count -205: ok 7315 # ring membership passed -205: ok 7316 # correct SSSR count -205: ok 7317 # ring membership passed -205: ok 7318 # correct SSSR count -205: ok 7319 # ring membership passed -205: ok 7320 # correct SSSR count -205: ok 7321 # ring membership passed -205: ok 7322 # correct SSSR count -205: ok 7323 # ring membership passed -205: ok 7324 # correct SSSR count -205: ok 7325 # ring membership passed -205: ok 7326 # correct SSSR count -205: ok 7327 # ring membership passed -205: ok 7328 # correct SSSR count -205: ok 7329 # ring membership passed -205: ok 7330 # correct SSSR count -205: ok 7331 # ring membership passed -205: ok 7332 # correct ring bond data -205: ok 7333 # correct ring bond data -205: ok 7334 # correct ring bond data -205: ok 7335 # correct ring bond data -205: ok 7336 # correct ring bond data -205: ok 7337 # correct ring bond data -205: ok 7338 # correct ring bond data -205: ok 7339 # correct ring bond data -205: ok 7340 # correct ring bond data -205: ok 7341 # correct ring bond data -205: ok 7342 # correct ring bond data -205: ok 7343 # correct ring bond data -205: ok 7344 # correct ring bond data -205: ok 7345 # SSSR size matches reference -205: ok 7346 # correct SSSR count -205: ok 7347 # ring membership passed -205: ok 7348 # correct SSSR count -205: ok 7349 # ring membership passed -205: ok 7350 # correct SSSR count -205: ok 7351 # ring membership passed -205: ok 7352 # correct SSSR count -205: ok 7353 # ring membership passed -205: ok 7354 # correct SSSR count -205: ok 7355 # ring membership passed -205: ok 7356 # correct SSSR count -205: ok 7357 # ring membership passed -205: ok 7358 # correct SSSR count -205: ok 7359 # ring membership passed -205: ok 7360 # correct SSSR count -205: ok 7361 # ring membership passed -205: ok 7362 # correct SSSR count -205: ok 7363 # ring membership passed -205: ok 7364 # correct SSSR count -205: ok 7365 # ring membership passed -205: ok 7366 # correct SSSR count -205: ok 7367 # ring membership passed -205: ok 7368 # correct SSSR count -205: ok 7369 # ring membership passed -205: ok 7370 # correct SSSR count -205: ok 7371 # ring membership passed -205: ok 7372 # correct SSSR count -205: ok 7373 # ring membership passed -205: ok 7374 # correct ring bond data -205: ok 7375 # correct ring bond data -205: ok 7376 # correct ring bond data -205: ok 7377 # correct ring bond data -205: ok 7378 # correct ring bond data -205: ok 7379 # correct ring bond data -205: ok 7380 # correct ring bond data -205: ok 7381 # correct ring bond data -205: ok 7382 # correct ring bond data -205: ok 7383 # correct ring bond data -205: ok 7384 # correct ring bond data -205: ok 7385 # correct ring bond data -205: ok 7386 # correct ring bond data -205: ok 7387 # correct ring bond data -205: ok 7388 # correct ring bond data -205: ok 7389 # correct ring bond data -205: ok 7390 # correct ring bond data -205: ok 7391 # correct ring bond data -205: ok 7392 # correct ring bond data -205: ok 7393 # correct ring bond data -205: ok 7394 # correct ring bond data -205: ok 7395 # correct ring bond data -205: ok 7396 # correct ring bond data -205: ok 7397 # correct ring bond data -205: ok 7398 # correct ring bond data -205: ok 7399 # correct ring bond data -205: ok 7400 # correct ring bond data -205: ok 7401 # SSSR size matches reference -205: ok 7402 # correct SSSR count -205: ok 7403 # ring membership passed -205: ok 7404 # correct SSSR count -205: ok 7405 # ring membership passed -205: ok 7406 # correct SSSR count -205: ok 7407 # ring membership passed -205: ok 7408 # correct SSSR count -205: ok 7409 # ring membership passed -205: ok 7410 # correct SSSR count -205: ok 7411 # ring membership passed -205: ok 7412 # correct SSSR count -205: ok 7413 # ring membership passed -205: ok 7414 # correct SSSR count -205: ok 7415 # ring membership passed -205: ok 7416 # correct SSSR count -205: ok 7417 # ring membership passed -205: ok 7418 # correct SSSR count -205: ok 7419 # ring membership passed -205: ok 7420 # correct SSSR count -205: ok 7421 # ring membership passed -205: ok 7422 # correct SSSR count -205: ok 7423 # ring membership passed -205: ok 7424 # correct SSSR count -205: ok 7425 # ring membership passed -205: ok 7426 # correct SSSR count -205: ok 7427 # ring membership passed -205: ok 7428 # correct SSSR count -205: ok 7429 # ring membership passed -205: ok 7430 # correct SSSR count -205: ok 7431 # ring membership passed -205: ok 7432 # correct SSSR count -205: ok 7433 # ring membership passed -205: ok 7434 # correct SSSR count -205: ok 7435 # ring membership passed -205: ok 7436 # correct SSSR count -205: ok 7437 # ring membership passed -205: ok 7438 # correct SSSR count -205: ok 7439 # ring membership passed -205: ok 7440 # correct SSSR count -205: ok 7441 # ring membership passed -205: ok 7442 # correct SSSR count -205: ok 7443 # ring membership passed -205: ok 7444 # correct SSSR count -205: ok 7445 # ring membership passed -205: ok 7446 # correct SSSR count -205: ok 7447 # ring membership passed -205: ok 7448 # correct SSSR count -205: ok 7449 # ring membership passed -205: ok 7450 # correct SSSR count -205: ok 7451 # ring membership passed -205: ok 7452 # correct SSSR count -205: ok 7453 # ring membership passed -205: ok 7454 # correct ring bond data -205: ok 7455 # correct ring bond data -205: ok 7456 # correct ring bond data -205: ok 7457 # correct ring bond data -205: ok 7458 # correct ring bond data -205: ok 7459 # correct ring bond data -205: ok 7460 # correct ring bond data -205: ok 7461 # correct ring bond data -205: ok 7462 # correct ring bond data -205: ok 7463 # correct ring bond data -205: ok 7464 # correct ring bond data -205: ok 7465 # correct ring bond data -205: ok 7466 # correct ring bond data -205: ok 7467 # correct ring bond data -205: ok 7468 # correct ring bond data -205: ok 7469 # correct ring bond data -205: ok 7470 # correct ring bond data -205: ok 7471 # correct ring bond data -205: ok 7472 # correct ring bond data -205: ok 7473 # correct ring bond data -205: ok 7474 # correct ring bond data -205: ok 7475 # correct ring bond data -205: ok 7476 # correct ring bond data -205: ok 7477 # correct ring bond data -205: ok 7478 # correct ring bond data -205: ok 7479 # correct ring bond data -205: ok 7480 # correct ring bond data -205: ok 7481 # SSSR size matches reference -205: ok 7482 # correct SSSR count -205: ok 7483 # ring membership passed -205: ok 7484 # correct SSSR count -205: ok 7485 # ring membership passed -205: ok 7486 # correct SSSR count -205: ok 7487 # ring membership passed -205: ok 7488 # correct SSSR count -205: ok 7489 # ring membership passed -205: ok 7490 # correct SSSR count -205: ok 7491 # ring membership passed -205: ok 7492 # correct SSSR count -205: ok 7493 # ring membership passed -205: ok 7494 # correct SSSR count -205: ok 7495 # ring membership passed -205: ok 7496 # correct SSSR count -205: ok 7497 # ring membership passed -205: ok 7498 # correct SSSR count -205: ok 7499 # ring membership passed -205: ok 7500 # correct SSSR count -205: ok 7501 # ring membership passed -205: ok 7502 # correct SSSR count -205: ok 7503 # ring membership passed -205: ok 7504 # correct SSSR count -205: ok 7505 # ring membership passed -205: ok 7506 # correct SSSR count -205: ok 7507 # ring membership passed -205: ok 7508 # correct SSSR count -205: ok 7509 # ring membership passed -205: ok 7510 # correct SSSR count -205: ok 7511 # ring membership passed -205: ok 7512 # correct SSSR count -205: ok 7513 # ring membership passed -205: ok 7514 # correct SSSR count -205: ok 7515 # ring membership passed -205: ok 7516 # correct SSSR count -205: ok 7517 # ring membership passed -205: ok 7518 # correct SSSR count -205: ok 7519 # ring membership passed -205: ok 7520 # correct SSSR count -205: ok 7521 # ring membership passed -205: ok 7522 # correct SSSR count -205: ok 7523 # ring membership passed -205: ok 7524 # correct SSSR count -205: ok 7525 # ring membership passed -205: ok 7526 # correct SSSR count -205: ok 7527 # ring membership passed -205: ok 7528 # correct ring bond data -205: ok 7529 # correct ring bond data -205: ok 7530 # correct ring bond data -205: ok 7531 # correct ring bond data -205: ok 7532 # correct ring bond data -205: ok 7533 # correct ring bond data -205: ok 7534 # correct ring bond data -205: ok 7535 # correct ring bond data -205: ok 7536 # correct ring bond data -205: ok 7537 # correct ring bond data -205: ok 7538 # correct ring bond data -205: ok 7539 # correct ring bond data -205: ok 7540 # correct ring bond data -205: ok 7541 # correct ring bond data -205: ok 7542 # correct ring bond data -205: ok 7543 # SSSR size matches reference -205: ok 7544 # correct SSSR count -205: ok 7545 # ring membership passed -205: ok 7546 # correct SSSR count -205: ok 7547 # ring membership passed -205: ok 7548 # correct SSSR count -205: ok 7549 # ring membership passed -205: ok 7550 # correct SSSR count -205: ok 7551 # ring membership passed -205: ok 7552 # correct SSSR count -205: ok 7553 # ring membership passed -205: ok 7554 # correct SSSR count -205: ok 7555 # ring membership passed -205: ok 7556 # correct SSSR count -205: ok 7557 # ring membership passed -205: ok 7558 # correct SSSR count -205: ok 7559 # ring membership passed -205: ok 7560 # correct SSSR count -205: ok 7561 # ring membership passed -205: ok 7562 # correct SSSR count -205: ok 7563 # ring membership passed -205: ok 7564 # correct SSSR count -205: ok 7565 # ring membership passed -205: ok 7566 # correct SSSR count -205: ok 7567 # ring membership passed -205: ok 7568 # correct SSSR count -205: ok 7569 # ring membership passed -205: ok 7570 # correct SSSR count -205: ok 7571 # ring membership passed -205: ok 7572 # correct ring bond data -205: ok 7573 # correct ring bond data -205: ok 7574 # correct ring bond data -205: ok 7575 # correct ring bond data -205: ok 7576 # correct ring bond data -205: ok 7577 # correct ring bond data -205: ok 7578 # correct ring bond data -205: ok 7579 # correct ring bond data -205: ok 7580 # correct ring bond data -205: ok 7581 # correct ring bond data -205: ok 7582 # correct ring bond data -205: ok 7583 # correct ring bond data -205: ok 7584 # correct ring bond data -205: ok 7585 # SSSR size matches reference -205: ok 7586 # correct SSSR count -205: ok 7587 # ring membership passed -205: ok 7588 # correct SSSR count -205: ok 7589 # ring membership passed -205: ok 7590 # correct SSSR count -205: ok 7591 # ring membership passed -205: ok 7592 # correct SSSR count -205: ok 7593 # ring membership passed -205: ok 7594 # correct SSSR count -205: ok 7595 # ring membership passed -205: ok 7596 # correct SSSR count -205: ok 7597 # ring membership passed -205: ok 7598 # correct SSSR count -205: ok 7599 # ring membership passed -205: ok 7600 # correct SSSR count -205: ok 7601 # ring membership passed -205: ok 7602 # correct SSSR count -205: ok 7603 # ring membership passed -205: ok 7604 # correct SSSR count -205: ok 7605 # ring membership passed -205: ok 7606 # correct SSSR count -205: ok 7607 # ring membership passed -205: ok 7608 # correct SSSR count -205: ok 7609 # ring membership passed -205: ok 7610 # correct SSSR count -205: ok 7611 # ring membership passed -205: ok 7612 # correct SSSR count -205: ok 7613 # ring membership passed -205: ok 7614 # correct ring bond data -205: ok 7615 # correct ring bond data -205: ok 7616 # correct ring bond data -205: ok 7617 # correct ring bond data -205: ok 7618 # correct ring bond data -205: ok 7619 # correct ring bond data -205: ok 7620 # correct ring bond data -205: ok 7621 # correct ring bond data -205: ok 7622 # correct ring bond data -205: ok 7623 # correct ring bond data -205: ok 7624 # correct ring bond data -205: ok 7625 # correct ring bond data -205: ok 7626 # correct ring bond data -205: ok 7627 # correct ring bond data -205: ok 7628 # correct ring bond data -205: ok 7629 # correct ring bond data -205: ok 7630 # correct ring bond data -205: ok 7631 # correct ring bond data -205: ok 7632 # correct ring bond data -205: ok 7633 # correct ring bond data -205: ok 7634 # correct ring bond data -205: ok 7635 # correct ring bond data -205: ok 7636 # correct ring bond data -205: ok 7637 # correct ring bond data -205: ok 7638 # correct ring bond data -205: ok 7639 # correct ring bond data -205: ok 7640 # correct ring bond data -205: ok 7641 # correct ring bond data -205: ok 7642 # correct ring bond data -205: ok 7643 # correct ring bond data -205: ok 7644 # correct ring bond data -205: ok 7645 # correct ring bond data -205: ok 7646 # correct ring bond data -205: ok 7647 # SSSR size matches reference -205: ok 7648 # correct SSSR count -205: ok 7649 # ring membership passed -205: ok 7650 # correct SSSR count -205: ok 7651 # ring membership passed -205: ok 7652 # correct SSSR count -205: ok 7653 # ring membership passed -205: ok 7654 # correct SSSR count -205: ok 7655 # ring membership passed -205: ok 7656 # correct SSSR count -205: ok 7657 # ring membership passed -205: ok 7658 # correct SSSR count -205: ok 7659 # ring membership passed -205: ok 7660 # correct SSSR count -205: ok 7661 # ring membership passed -205: ok 7662 # correct SSSR count -205: ok 7663 # ring membership passed -205: ok 7664 # correct SSSR count -205: ok 7665 # ring membership passed -205: ok 7666 # correct SSSR count -205: ok 7667 # ring membership passed -205: ok 7668 # correct SSSR count -205: ok 7669 # ring membership passed -205: ok 7670 # correct SSSR count -205: ok 7671 # ring membership passed -205: ok 7672 # correct SSSR count -205: ok 7673 # ring membership passed -205: ok 7674 # correct SSSR count -205: ok 7675 # ring membership passed -205: ok 7676 # correct SSSR count -205: ok 7677 # ring membership passed -205: ok 7678 # correct SSSR count -205: ok 7679 # ring membership passed -205: ok 7680 # correct SSSR count -205: ok 7681 # ring membership passed -205: ok 7682 # correct SSSR count -205: ok 7683 # ring membership passed -205: ok 7684 # correct SSSR count -205: ok 7685 # ring membership passed -205: ok 7686 # correct SSSR count -205: ok 7687 # ring membership passed -205: ok 7688 # correct SSSR count -205: ok 7689 # ring membership passed -205: ok 7690 # correct SSSR count -205: ok 7691 # ring membership passed -205: ok 7692 # correct SSSR count -205: ok 7693 # ring membership passed -205: ok 7694 # correct SSSR count -205: ok 7695 # ring membership passed -205: ok 7696 # correct SSSR count -205: ok 7697 # ring membership passed -205: ok 7698 # correct SSSR count -205: ok 7699 # ring membership passed -205: ok 7700 # correct SSSR count -205: ok 7701 # ring membership passed -205: ok 7702 # correct SSSR count -205: ok 7703 # ring membership passed -205: ok 7704 # correct SSSR count -205: ok 7705 # ring membership passed -205: ok 7706 # correct SSSR count -205: ok 7707 # ring membership passed -205: ok 7708 # correct ring bond data -205: ok 7709 # correct ring bond data -205: ok 7710 # correct ring bond data -205: ok 7711 # correct ring bond data -205: ok 7712 # correct ring bond data -205: ok 7713 # correct ring bond data -205: ok 7714 # correct ring bond data -205: ok 7715 # correct ring bond data -205: ok 7716 # correct ring bond data -205: ok 7717 # correct ring bond data -205: ok 7718 # correct ring bond data -205: ok 7719 # correct ring bond data -205: ok 7720 # correct ring bond data -205: ok 7721 # correct ring bond data -205: ok 7722 # correct ring bond data -205: ok 7723 # correct ring bond data -205: ok 7724 # correct ring bond data -205: ok 7725 # correct ring bond data -205: ok 7726 # correct ring bond data -205: ok 7727 # correct ring bond data -205: ok 7728 # correct ring bond data -205: ok 7729 # SSSR size matches reference -205: ok 7730 # correct SSSR count -205: ok 7731 # ring membership passed -205: ok 7732 # correct SSSR count -205: ok 7733 # ring membership passed -205: ok 7734 # correct SSSR count -205: ok 7735 # ring membership passed -205: ok 7736 # correct SSSR count -205: ok 7737 # ring membership passed -205: ok 7738 # correct SSSR count -205: ok 7739 # ring membership passed -205: ok 7740 # correct SSSR count -205: ok 7741 # ring membership passed -205: ok 7742 # correct SSSR count -205: ok 7743 # ring membership passed -205: ok 7744 # correct SSSR count -205: ok 7745 # ring membership passed -205: ok 7746 # correct SSSR count -205: ok 7747 # ring membership passed -205: ok 7748 # correct SSSR count -205: ok 7749 # ring membership passed -205: ok 7750 # correct SSSR count -205: ok 7751 # ring membership passed -205: ok 7752 # correct SSSR count -205: ok 7753 # ring membership passed -205: ok 7754 # correct SSSR count -205: ok 7755 # ring membership passed -205: ok 7756 # correct SSSR count -205: ok 7757 # ring membership passed -205: ok 7758 # correct SSSR count -205: ok 7759 # ring membership passed -205: ok 7760 # correct SSSR count -205: ok 7761 # ring membership passed -205: ok 7762 # correct SSSR count -205: ok 7763 # ring membership passed -205: ok 7764 # correct SSSR count -205: ok 7765 # ring membership passed -205: ok 7766 # correct SSSR count -205: ok 7767 # ring membership passed -205: ok 7768 # correct SSSR count -205: ok 7769 # ring membership passed -205: ok 7770 # correct ring bond data -205: ok 7771 # correct ring bond data -205: ok 7772 # correct ring bond data -205: ok 7773 # correct ring bond data -205: ok 7774 # correct ring bond data -205: ok 7775 # correct ring bond data -205: ok 7776 # correct ring bond data -205: ok 7777 # correct ring bond data -205: ok 7778 # correct ring bond data -205: ok 7779 # correct ring bond data -205: ok 7780 # correct ring bond data -205: ok 7781 # correct ring bond data -205: ok 7782 # correct ring bond data -205: ok 7783 # correct ring bond data -205: ok 7784 # correct ring bond data -205: ok 7785 # correct ring bond data -205: ok 7786 # correct ring bond data -205: ok 7787 # correct ring bond data -205: ok 7788 # correct ring bond data -205: ok 7789 # correct ring bond data -205: ok 7790 # correct ring bond data -205: ok 7791 # correct ring bond data -205: ok 7792 # correct ring bond data -205: ok 7793 # correct ring bond data -205: ok 7794 # correct ring bond data -205: ok 7795 # correct ring bond data -205: ok 7796 # correct ring bond data -205: ok 7797 # SSSR size matches reference -205: ok 7798 # correct SSSR count -205: ok 7799 # ring membership passed -205: ok 7800 # correct SSSR count -205: ok 7801 # ring membership passed -205: ok 7802 # correct SSSR count -205: ok 7803 # ring membership passed -205: ok 7804 # correct SSSR count -205: ok 7805 # ring membership passed -205: ok 7806 # correct SSSR count -205: ok 7807 # ring membership passed -205: ok 7808 # correct SSSR count -205: ok 7809 # ring membership passed -205: ok 7810 # correct SSSR count -205: ok 7811 # ring membership passed -205: ok 7812 # correct SSSR count -205: ok 7813 # ring membership passed -205: ok 7814 # correct SSSR count -205: ok 7815 # ring membership passed -205: ok 7816 # correct SSSR count -205: ok 7817 # ring membership passed -205: ok 7818 # correct SSSR count -205: ok 7819 # ring membership passed -205: ok 7820 # correct SSSR count -205: ok 7821 # ring membership passed -205: ok 7822 # correct SSSR count -205: ok 7823 # ring membership passed -205: ok 7824 # correct SSSR count -205: ok 7825 # ring membership passed -205: ok 7826 # correct SSSR count -205: ok 7827 # ring membership passed -205: ok 7828 # correct SSSR count -205: ok 7829 # ring membership passed -205: ok 7830 # correct SSSR count -205: ok 7831 # ring membership passed -205: ok 7832 # correct SSSR count -205: ok 7833 # ring membership passed -205: ok 7834 # correct SSSR count -205: ok 7835 # ring membership passed -205: ok 7836 # correct SSSR count -205: ok 7837 # ring membership passed -205: ok 7838 # correct SSSR count -205: ok 7839 # ring membership passed -205: ok 7840 # correct SSSR count -205: ok 7841 # ring membership passed -205: ok 7842 # correct SSSR count -205: ok 7843 # ring membership passed -205: ok 7844 # correct SSSR count -205: ok 7845 # ring membership passed -205: ok 7846 # correct SSSR count -205: ok 7847 # ring membership passed -205: ok 7848 # correct SSSR count -205: ok 7849 # ring membership passed -205: ok 7850 # correct ring bond data -205: ok 7851 # correct ring bond data -205: ok 7852 # correct ring bond data -205: ok 7853 # correct ring bond data -205: ok 7854 # correct ring bond data -205: ok 7855 # correct ring bond data -205: ok 7856 # correct ring bond data -205: ok 7857 # correct ring bond data -205: ok 7858 # correct ring bond data -205: ok 7859 # correct ring bond data -205: ok 7860 # correct ring bond data -205: ok 7861 # correct ring bond data -205: ok 7862 # correct ring bond data -205: ok 7863 # correct ring bond data -205: ok 7864 # correct ring bond data -205: ok 7865 # correct ring bond data -205: ok 7866 # correct ring bond data -205: ok 7867 # correct ring bond data -205: ok 7868 # correct ring bond data -205: ok 7869 # correct ring bond data -205: ok 7870 # correct ring bond data -205: ok 7871 # correct ring bond data -205: ok 7872 # correct ring bond data -205: ok 7873 # correct ring bond data -205: ok 7874 # correct ring bond data -205: ok 7875 # SSSR size matches reference -205: ok 7876 # correct SSSR count -205: ok 7877 # ring membership passed -205: ok 7878 # correct SSSR count -205: ok 7879 # ring membership passed -205: ok 7880 # correct SSSR count -205: ok 7881 # ring membership passed -205: ok 7882 # correct SSSR count -205: ok 7883 # ring membership passed -205: ok 7884 # correct SSSR count -205: ok 7885 # ring membership passed -205: ok 7886 # correct SSSR count -205: ok 7887 # ring membership passed -205: ok 7888 # correct SSSR count -205: ok 7889 # ring membership passed -205: ok 7890 # correct SSSR count -205: ok 7891 # ring membership passed -205: ok 7892 # correct SSSR count -205: ok 7893 # ring membership passed -205: ok 7894 # correct SSSR count -205: ok 7895 # ring membership passed -205: ok 7896 # correct SSSR count -205: ok 7897 # ring membership passed -205: ok 7898 # correct SSSR count -205: ok 7899 # ring membership passed -205: ok 7900 # correct SSSR count -205: ok 7901 # ring membership passed -205: ok 7902 # correct SSSR count -205: ok 7903 # ring membership passed -205: ok 7904 # correct SSSR count -205: ok 7905 # ring membership passed -205: ok 7906 # correct SSSR count -205: ok 7907 # ring membership passed -205: ok 7908 # correct SSSR count -205: ok 7909 # ring membership passed -205: ok 7910 # correct SSSR count -205: ok 7911 # ring membership passed -205: ok 7912 # correct SSSR count -205: ok 7913 # ring membership passed -205: ok 7914 # correct SSSR count -205: ok 7915 # ring membership passed -205: ok 7916 # correct SSSR count -205: ok 7917 # ring membership passed -205: ok 7918 # correct SSSR count -205: ok 7919 # ring membership passed -205: ok 7920 # correct SSSR count -205: ok 7921 # ring membership passed -205: ok 7922 # correct SSSR count -205: ok 7923 # ring membership passed -205: ok 7924 # correct ring bond data -205: ok 7925 # correct ring bond data -205: ok 7926 # correct ring bond data -205: ok 7927 # correct ring bond data -205: ok 7928 # correct ring bond data -205: ok 7929 # correct ring bond data -205: ok 7930 # correct ring bond data -205: ok 7931 # correct ring bond data -205: ok 7932 # correct ring bond data -205: ok 7933 # correct ring bond data -205: ok 7934 # correct ring bond data -205: ok 7935 # correct ring bond data -205: ok 7936 # correct ring bond data -205: ok 7937 # correct ring bond data -205: ok 7938 # correct ring bond data -205: ok 7939 # correct ring bond data -205: ok 7940 # correct ring bond data -205: ok 7941 # correct ring bond data -205: ok 7942 # correct ring bond data -205: ok 7943 # correct ring bond data -205: ok 7944 # correct ring bond data -205: ok 7945 # correct ring bond data -205: ok 7946 # correct ring bond data -205: ok 7947 # correct ring bond data -205: ok 7948 # correct ring bond data -205: ok 7949 # correct ring bond data -205: ok 7950 # correct ring bond data -205: ok 7951 # correct ring bond data -205: ok 7952 # correct ring bond data -205: ok 7953 # correct ring bond data -205: ok 7954 # correct ring bond data -205: ok 7955 # correct ring bond data -205: ok 7956 # correct ring bond data -205: ok 7957 # SSSR size matches reference -205: ok 7958 # correct SSSR count -205: ok 7959 # ring membership passed -205: ok 7960 # correct SSSR count -205: ok 7961 # ring membership passed -205: ok 7962 # correct SSSR count -205: ok 7963 # ring membership passed -205: ok 7964 # correct SSSR count -205: ok 7965 # ring membership passed -205: ok 7966 # correct SSSR count -205: ok 7967 # ring membership passed -205: ok 7968 # correct SSSR count -205: ok 7969 # ring membership passed -205: ok 7970 # correct SSSR count -205: ok 7971 # ring membership passed -205: ok 7972 # correct SSSR count -205: ok 7973 # ring membership passed -205: ok 7974 # correct SSSR count -205: ok 7975 # ring membership passed -205: ok 7976 # correct SSSR count -205: ok 7977 # ring membership passed -205: ok 7978 # correct SSSR count -205: ok 7979 # ring membership passed -205: ok 7980 # correct SSSR count -205: ok 7981 # ring membership passed -205: ok 7982 # correct SSSR count -205: ok 7983 # ring membership passed -205: ok 7984 # correct SSSR count -205: ok 7985 # ring membership passed -205: ok 7986 # correct SSSR count -205: ok 7987 # ring membership passed -205: ok 7988 # correct SSSR count -205: ok 7989 # ring membership passed -205: ok 7990 # correct SSSR count -205: ok 7991 # ring membership passed -205: ok 7992 # correct SSSR count -205: ok 7993 # ring membership passed -205: ok 7994 # correct SSSR count -205: ok 7995 # ring membership passed -205: ok 7996 # correct SSSR count -205: ok 7997 # ring membership passed -205: ok 7998 # correct SSSR count -205: ok 7999 # ring membership passed -205: ok 8000 # correct SSSR count -205: ok 8001 # ring membership passed -205: ok 8002 # correct SSSR count -205: ok 8003 # ring membership passed -205: ok 8004 # correct SSSR count -205: ok 8005 # ring membership passed -205: ok 8006 # correct SSSR count -205: ok 8007 # ring membership passed -205: ok 8008 # correct SSSR count -205: ok 8009 # ring membership passed -205: ok 8010 # correct SSSR count -205: ok 8011 # ring membership passed -205: ok 8012 # correct SSSR count -205: ok 8013 # ring membership passed -205: ok 8014 # correct SSSR count -205: ok 8015 # ring membership passed -205: ok 8016 # correct SSSR count -205: ok 8017 # ring membership passed -205: ok 8018 # correct SSSR count -205: ok 8019 # ring membership passed -205: ok 8020 # correct ring bond data -205: ok 8021 # correct ring bond data -205: ok 8022 # correct ring bond data -205: ok 8023 # correct ring bond data -205: ok 8024 # correct ring bond data -205: ok 8025 # correct ring bond data -205: ok 8026 # correct ring bond data -205: ok 8027 # correct ring bond data -205: ok 8028 # correct ring bond data -205: ok 8029 # correct ring bond data -205: ok 8030 # correct ring bond data -205: ok 8031 # correct ring bond data -205: ok 8032 # correct ring bond data -205: ok 8033 # correct ring bond data -205: ok 8034 # correct ring bond data -205: ok 8035 # correct ring bond data -205: ok 8036 # correct ring bond data -205: ok 8037 # correct ring bond data -205: ok 8038 # correct ring bond data -205: ok 8039 # correct ring bond data -205: ok 8040 # correct ring bond data -205: ok 8041 # correct ring bond data -205: ok 8042 # correct ring bond data -205: ok 8043 # correct ring bond data -205: ok 8044 # correct ring bond data -205: ok 8045 # SSSR size matches reference -205: ok 8046 # correct SSSR count -205: ok 8047 # ring membership passed -205: ok 8048 # correct SSSR count -205: ok 8049 # ring membership passed -205: ok 8050 # correct SSSR count -205: ok 8051 # ring membership passed -205: ok 8052 # correct SSSR count -205: ok 8053 # ring membership passed -205: ok 8054 # correct SSSR count -205: ok 8055 # ring membership passed -205: ok 8056 # correct SSSR count -205: ok 8057 # ring membership passed -205: ok 8058 # correct SSSR count -205: ok 8059 # ring membership passed -205: ok 8060 # correct SSSR count -205: ok 8061 # ring membership passed -205: ok 8062 # correct SSSR count -205: ok 8063 # ring membership passed -205: ok 8064 # correct SSSR count -205: ok 8065 # ring membership passed -205: ok 8066 # correct SSSR count -205: ok 8067 # ring membership passed -205: ok 8068 # correct SSSR count -205: ok 8069 # ring membership passed -205: ok 8070 # correct SSSR count -205: ok 8071 # ring membership passed -205: ok 8072 # correct SSSR count -205: ok 8073 # ring membership passed -205: ok 8074 # correct SSSR count -205: ok 8075 # ring membership passed -205: ok 8076 # correct SSSR count -205: ok 8077 # ring membership passed -205: ok 8078 # correct SSSR count -205: ok 8079 # ring membership passed -205: ok 8080 # correct SSSR count -205: ok 8081 # ring membership passed -205: ok 8082 # correct SSSR count -205: ok 8083 # ring membership passed -205: ok 8084 # correct SSSR count -205: ok 8085 # ring membership passed -205: ok 8086 # correct SSSR count -205: ok 8087 # ring membership passed -205: ok 8088 # correct SSSR count -205: ok 8089 # ring membership passed -205: ok 8090 # correct SSSR count -205: ok 8091 # ring membership passed -205: ok 8092 # correct SSSR count -205: ok 8093 # ring membership passed -205: ok 8094 # correct ring bond data -205: ok 8095 # correct ring bond data -205: ok 8096 # correct ring bond data -205: ok 8097 # correct ring bond data -205: ok 8098 # correct ring bond data -205: ok 8099 # correct ring bond data -205: ok 8100 # correct ring bond data -205: ok 8101 # correct ring bond data -205: ok 8102 # correct ring bond data -205: ok 8103 # correct ring bond data -205: ok 8104 # correct ring bond data -205: ok 8105 # correct ring bond data -205: ok 8106 # correct ring bond data -205: ok 8107 # correct ring bond data -205: ok 8108 # correct ring bond data -205: ok 8109 # correct ring bond data -205: ok 8110 # correct ring bond data -205: ok 8111 # correct ring bond data -205: ok 8112 # correct ring bond data -205: ok 8113 # correct ring bond data -205: ok 8114 # correct ring bond data -205: ok 8115 # correct ring bond data -205: ok 8116 # correct ring bond data -205: ok 8117 # correct ring bond data -205: ok 8118 # correct ring bond data -205: ok 8119 # correct ring bond data -205: ok 8120 # SSSR size matches reference -205: ok 8121 # correct SSSR count -205: ok 8122 # ring membership passed -205: ok 8123 # correct SSSR count -205: ok 8124 # ring membership passed -205: ok 8125 # correct SSSR count -205: ok 8126 # ring membership passed -205: ok 8127 # correct SSSR count -205: ok 8128 # ring membership passed -205: ok 8129 # correct SSSR count -205: ok 8130 # ring membership passed -205: ok 8131 # correct SSSR count -205: ok 8132 # ring membership passed -205: ok 8133 # correct SSSR count -205: ok 8134 # ring membership passed -205: ok 8135 # correct SSSR count -205: ok 8136 # ring membership passed -205: ok 8137 # correct SSSR count -205: ok 8138 # ring membership passed -205: ok 8139 # correct SSSR count -205: ok 8140 # ring membership passed -205: ok 8141 # correct SSSR count -205: ok 8142 # ring membership passed -205: ok 8143 # correct SSSR count -205: ok 8144 # ring membership passed -205: ok 8145 # correct SSSR count -205: ok 8146 # ring membership passed -205: ok 8147 # correct SSSR count -205: ok 8148 # ring membership passed -205: ok 8149 # correct SSSR count -205: ok 8150 # ring membership passed -205: ok 8151 # correct SSSR count -205: ok 8152 # ring membership passed -205: ok 8153 # correct SSSR count -205: ok 8154 # ring membership passed -205: ok 8155 # correct SSSR count -205: ok 8156 # ring membership passed -205: ok 8157 # correct SSSR count -205: ok 8158 # ring membership passed -205: ok 8159 # correct SSSR count -205: ok 8160 # ring membership passed -205: ok 8161 # correct SSSR count -205: ok 8162 # ring membership passed -205: ok 8163 # correct SSSR count -205: ok 8164 # ring membership passed -205: ok 8165 # correct SSSR count -205: ok 8166 # ring membership passed -205: ok 8167 # correct SSSR count -205: ok 8168 # ring membership passed -205: ok 8169 # correct SSSR count -205: ok 8170 # ring membership passed -205: ok 8171 # correct ring bond data -205: ok 8172 # correct ring bond data -205: ok 8173 # correct ring bond data -205: ok 8174 # correct ring bond data -205: ok 8175 # correct ring bond data -205: ok 8176 # correct ring bond data -205: ok 8177 # correct ring bond data -205: ok 8178 # correct ring bond data -205: ok 8179 # correct ring bond data -205: ok 8180 # correct ring bond data -205: ok 8181 # correct ring bond data -205: ok 8182 # correct ring bond data -205: ok 8183 # correct ring bond data -205: ok 8184 # correct ring bond data -205: ok 8185 # correct ring bond data -205: ok 8186 # correct ring bond data -205: ok 8187 # correct ring bond data -205: ok 8188 # correct ring bond data -205: ok 8189 # correct ring bond data -205: ok 8190 # correct ring bond data -205: ok 8191 # correct ring bond data -205: ok 8192 # correct ring bond data -205: ok 8193 # correct ring bond data -205: ok 8194 # correct ring bond data -205: ok 8195 # SSSR size matches reference -205: ok 8196 # correct SSSR count -205: ok 8197 # ring membership passed -205: ok 8198 # correct SSSR count -205: ok 8199 # ring membership passed -205: ok 8200 # correct SSSR count -205: ok 8201 # ring membership passed -205: ok 8202 # correct SSSR count -205: ok 8203 # ring membership passed -205: ok 8204 # correct SSSR count -205: ok 8205 # ring membership passed -205: ok 8206 # correct SSSR count -205: ok 8207 # ring membership passed -205: ok 8208 # correct SSSR count -205: ok 8209 # ring membership passed -205: ok 8210 # correct SSSR count -205: ok 8211 # ring membership passed -205: ok 8212 # correct SSSR count -205: ok 8213 # ring membership passed -205: ok 8214 # correct SSSR count -205: ok 8215 # ring membership passed -205: ok 8216 # correct SSSR count -205: ok 8217 # ring membership passed -205: ok 8218 # correct SSSR count -205: ok 8219 # ring membership passed -205: ok 8220 # correct SSSR count -205: ok 8221 # ring membership passed -205: ok 8222 # correct SSSR count -205: ok 8223 # ring membership passed -205: ok 8224 # correct SSSR count -205: ok 8225 # ring membership passed -205: ok 8226 # correct SSSR count -205: ok 8227 # ring membership passed -205: ok 8228 # correct SSSR count -205: ok 8229 # ring membership passed -205: ok 8230 # correct SSSR count -205: ok 8231 # ring membership passed -205: ok 8232 # correct SSSR count -205: ok 8233 # ring membership passed -205: ok 8234 # correct SSSR count -205: ok 8235 # ring membership passed -205: ok 8236 # correct SSSR count -205: ok 8237 # ring membership passed -205: ok 8238 # correct SSSR count -205: ok 8239 # ring membership passed -205: ok 8240 # correct SSSR count -205: ok 8241 # ring membership passed -205: ok 8242 # correct ring bond data -205: ok 8243 # correct ring bond data -205: ok 8244 # correct ring bond data -205: ok 8245 # correct ring bond data -205: ok 8246 # correct ring bond data -205: ok 8247 # correct ring bond data -205: ok 8248 # correct ring bond data -205: ok 8249 # correct ring bond data -205: ok 8250 # correct ring bond data -205: ok 8251 # correct ring bond data -205: ok 8252 # correct ring bond data -205: ok 8253 # correct ring bond data -205: ok 8254 # correct ring bond data -205: ok 8255 # correct ring bond data -205: ok 8256 # correct ring bond data -205: ok 8257 # correct ring bond data -205: ok 8258 # correct ring bond data -205: ok 8259 # correct ring bond data -205: ok 8260 # correct ring bond data -205: ok 8261 # SSSR size matches reference -205: ok 8262 # correct SSSR count -205: ok 8263 # ring membership passed -205: ok 8264 # correct SSSR count -205: ok 8265 # ring membership passed -205: ok 8266 # correct SSSR count -205: ok 8267 # ring membership passed -205: ok 8268 # correct SSSR count -205: ok 8269 # ring membership passed -205: ok 8270 # correct SSSR count -205: ok 8271 # ring membership passed -205: ok 8272 # correct SSSR count -205: ok 8273 # ring membership passed -205: ok 8274 # correct SSSR count -205: ok 8275 # ring membership passed -205: ok 8276 # correct SSSR count -205: ok 8277 # ring membership passed -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4feq_0t8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fes_0t9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ff8_14s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fgc_pq0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fgg_0u5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fgh_0u6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fgj_1pq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fgk_0tx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fh2_0rn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fhh_0u3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fhi_0s4.sdf -205: ok 8278 # correct SSSR count -205: ok 8279 # ring membership passed -205: ok 8280 # correct SSSR count -205: ok 8281 # ring membership passed -205: ok 8282 # correct SSSR count -205: ok 8283 # ring membership passed -205: ok 8284 # correct SSSR count -205: ok 8285 # ring membership passed -205: ok 8286 # correct SSSR count -205: ok 8287 # ring membership passed -205: ok 8288 # correct SSSR count -205: ok 8289 # ring membership passed -205: ok 8290 # correct SSSR count -205: ok 8291 # ring membership passed -205: ok 8292 # correct SSSR count -205: ok 8293 # ring membership passed -205: ok 8294 # correct SSSR count -205: ok 8295 # ring membership passed -205: ok 8296 # correct SSSR count -205: ok 8297 # ring membership passed -205: ok 8298 # correct ring bond data -205: ok 8299 # correct ring bond data -205: ok 8300 # correct ring bond data -205: ok 8301 # correct ring bond data -205: ok 8302 # correct ring bond data -205: ok 8303 # correct ring bond data -205: ok 8304 # correct ring bond data -205: ok 8305 # correct ring bond data -205: ok 8306 # correct ring bond data -205: ok 8307 # correct ring bond data -205: ok 8308 # correct ring bond data -205: ok 8309 # correct ring bond data -205: ok 8310 # correct ring bond data -205: ok 8311 # correct ring bond data -205: ok 8312 # correct ring bond data -205: ok 8313 # correct ring bond data -205: ok 8314 # correct ring bond data -205: ok 8315 # correct ring bond data -205: ok 8316 # correct ring bond data -205: ok 8317 # SSSR size matches reference -205: ok 8318 # correct SSSR count -205: ok 8319 # ring membership passed -205: ok 8320 # correct SSSR count -205: ok 8321 # ring membership passed -205: ok 8322 # correct SSSR count -205: ok 8323 # ring membership passed -205: ok 8324 # correct SSSR count -205: ok 8325 # ring membership passed -205: ok 8326 # correct SSSR count -205: ok 8327 # ring membership passed -205: ok 8328 # correct SSSR count -205: ok 8329 # ring membership passed -205: ok 8330 # correct SSSR count -205: ok 8331 # ring membership passed -205: ok 8332 # correct SSSR count -205: ok 8333 # ring membership passed -205: ok 8334 # correct SSSR count -205: ok 8335 # ring membership passed -205: ok 8336 # correct SSSR count -205: ok 8337 # ring membership passed -205: ok 8338 # correct SSSR count -205: ok 8339 # ring membership passed -205: ok 8340 # correct SSSR count -205: ok 8341 # ring membership passed -205: ok 8342 # correct SSSR count -205: ok 8343 # ring membership passed -205: ok 8344 # correct SSSR count -205: ok 8345 # ring membership passed -205: ok 8346 # correct SSSR count -205: ok 8347 # ring membership passed -205: ok 8348 # correct SSSR count -205: ok 8349 # ring membership passed -205: ok 8350 # correct SSSR count -205: ok 8351 # ring membership passed -205: ok 8352 # correct SSSR count -205: ok 8353 # ring membership passed -205: ok 8354 # correct ring bond data -205: ok 8355 # correct ring bond data -205: ok 8356 # correct ring bond data -205: ok 8357 # correct ring bond data -205: ok 8358 # correct ring bond data -205: ok 8359 # correct ring bond data -205: ok 8360 # correct ring bond data -205: ok 8361 # correct ring bond data -205: ok 8362 # correct ring bond data -205: ok 8363 # correct ring bond data -205: ok 8364 # correct ring bond data -205: ok 8365 # correct ring bond data -205: ok 8366 # correct ring bond data -205: ok 8367 # correct ring bond data -205: ok 8368 # correct ring bond data -205: ok 8369 # correct ring bond data -205: ok 8370 # correct ring bond data -205: ok 8371 # correct ring bond data -205: ok 8372 # correct ring bond data -205: ok 8373 # correct ring bond data -205: ok 8374 # correct ring bond data -205: ok 8375 # SSSR size matches reference -205: ok 8376 # correct SSSR count -205: ok 8377 # ring membership passed -205: ok 8378 # correct SSSR count -205: ok 8379 # ring membership passed -205: ok 8380 # correct SSSR count -205: ok 8381 # ring membership passed -205: ok 8382 # correct SSSR count -205: ok 8383 # ring membership passed -205: ok 8384 # correct SSSR count -205: ok 8385 # ring membership passed -205: ok 8386 # correct SSSR count -205: ok 8387 # ring membership passed -205: ok 8388 # correct SSSR count -205: ok 8389 # ring membership passed -205: ok 8390 # correct SSSR count -205: ok 8391 # ring membership passed -205: ok 8392 # correct SSSR count -205: ok 8393 # ring membership passed -205: ok 8394 # correct SSSR count -205: ok 8395 # ring membership passed -205: ok 8396 # correct SSSR count -205: ok 8397 # ring membership passed -205: ok 8398 # correct SSSR count -205: ok 8399 # ring membership passed -205: ok 8400 # correct SSSR count -205: ok 8401 # ring membership passed -205: ok 8402 # correct SSSR count -205: ok 8403 # ring membership passed -205: ok 8404 # correct SSSR count -205: ok 8405 # ring membership passed -205: ok 8406 # correct SSSR count -205: ok 8407 # ring membership passed -205: ok 8408 # correct SSSR count -205: ok 8409 # ring membership passed -205: ok 8410 # correct SSSR count -205: ok 8411 # ring membership passed -205: ok 8412 # correct SSSR count -205: ok 8413 # ring membership passed -205: ok 8414 # correct SSSR count -205: ok 8415 # ring membership passed -205: ok 8416 # correct ring bond data -205: ok 8417 # correct ring bond data -205: ok 8418 # correct ring bond data -205: ok 8419 # correct ring bond data -205: ok 8420 # correct ring bond data -205: ok 8421 # correct ring bond data -205: ok 8422 # correct ring bond data -205: ok 8423 # correct ring bond data -205: ok 8424 # correct ring bond data -205: ok 8425 # correct ring bond data -205: ok 8426 # correct ring bond data -205: ok 8427 # correct ring bond data -205: ok 8428 # correct ring bond data -205: ok 8429 # SSSR size matches reference -205: ok 8430 # correct SSSR count -205: ok 8431 # ring membership passed -205: ok 8432 # correct SSSR count -205: ok 8433 # ring membership passed -205: ok 8434 # correct SSSR count -205: ok 8435 # ring membership passed -205: ok 8436 # correct SSSR count -205: ok 8437 # ring membership passed -205: ok 8438 # correct SSSR count -205: ok 8439 # ring membership passed -205: ok 8440 # correct SSSR count -205: ok 8441 # ring membership passed -205: ok 8442 # correct SSSR count -205: ok 8443 # ring membership passed -205: ok 8444 # correct SSSR count -205: ok 8445 # ring membership passed -205: ok 8446 # correct SSSR count -205: ok 8447 # ring membership passed -205: ok 8448 # correct SSSR count -205: ok 8449 # ring membership passed -205: ok 8450 # correct SSSR count -205: ok 8451 # ring membership passed -205: ok 8452 # correct SSSR count -205: ok 8453 # ring membership passed -205: ok 8454 # correct SSSR count -205: ok 8455 # ring membership passed -205: ok 8456 # correct ring bond data -205: ok 8457 # correct ring bond data -205: ok 8458 # correct ring bond data -205: ok 8459 # correct ring bond data -205: ok 8460 # correct ring bond data -205: ok 8461 # correct ring bond data -205: ok 8462 # correct ring bond data -205: ok 8463 # correct ring bond data -205: ok 8464 # correct ring bond data -205: ok 8465 # correct ring bond data -205: ok 8466 # correct ring bond data -205: ok 8467 # correct ring bond data -205: ok 8468 # correct ring bond data -205: ok 8469 # correct ring bond data -205: ok 8470 # correct ring bond data -205: ok 8471 # correct ring bond data -205: ok 8472 # correct ring bond data -205: ok 8473 # correct ring bond data -205: ok 8474 # correct ring bond data -205: ok 8475 # SSSR size matches reference -205: ok 8476 # correct SSSR count -205: ok 8477 # ring membership passed -205: ok 8478 # correct SSSR count -205: ok 8479 # ring membership passed -205: ok 8480 # correct SSSR count -205: ok 8481 # ring membership passed -205: ok 8482 # correct SSSR count -205: ok 8483 # ring membership passed -205: ok 8484 # correct SSSR count -205: ok 8485 # ring membership passed -205: ok 8486 # correct SSSR count -205: ok 8487 # ring membership passed -205: ok 8488 # correct SSSR count -205: ok 8489 # ring membership passed -205: ok 8490 # correct SSSR count -205: ok 8491 # ring membership passed -205: ok 8492 # correct SSSR count -205: ok 8493 # ring membership passed -205: ok 8494 # correct SSSR count -205: ok 8495 # ring membership passed -205: ok 8496 # correct SSSR count -205: ok 8497 # ring membership passed -205: ok 8498 # correct SSSR count -205: ok 8499 # ring membership passed -205: ok 8500 # correct SSSR count -205: ok 8501 # ring membership passed -205: ok 8502 # correct SSSR count -205: ok 8503 # ring membership passed -205: ok 8504 # correct SSSR count -205: ok 8505 # ring membership passed -205: ok 8506 # correct SSSR count -205: ok 8507 # ring membership passed -205: ok 8508 # correct SSSR count -205: ok 8509 # ring membership passed -205: ok 8510 # correct SSSR count -205: ok 8511 # ring membership passed -205: ok 8512 # correct ring bond data -205: ok 8513 # correct ring bond data -205: ok 8514 # correct ring bond data -205: ok 8515 # correct ring bond data -205: ok 8516 # correct ring bond data -205: ok 8517 # correct ring bond data -205: ok 8518 # correct ring bond data -205: ok 8519 # correct ring bond data -205: ok 8520 # correct ring bond data -205: ok 8521 # correct ring bond data -205: ok 8522 # correct ring bond data -205: ok 8523 # correct ring bond data -205: ok 8524 # correct ring bond data -205: ok 8525 # correct ring bond data -205: ok 8526 # correct ring bond data -205: ok 8527 # correct ring bond data -205: ok 8528 # SSSR size matches reference -205: ok 8529 # correct SSSR count -205: ok 8530 # ring membership passed -205: ok 8531 # correct SSSR count -205: ok 8532 # ring membership passed -205: ok 8533 # correct SSSR count -205: ok 8534 # ring membership passed -205: ok 8535 # correct SSSR count -205: ok 8536 # ring membership passed -205: ok 8537 # correct SSSR count -205: ok 8538 # ring membership passed -205: ok 8539 # correct SSSR count -205: ok 8540 # ring membership passed -205: ok 8541 # correct SSSR count -205: ok 8542 # ring membership passed -205: ok 8543 # correct SSSR count -205: ok 8544 # ring membership passed -205: ok 8545 # correct SSSR count -205: ok 8546 # ring membership passed -205: ok 8547 # correct SSSR count -205: ok 8548 # ring membership passed -205: ok 8549 # correct SSSR count -205: ok 8550 # ring membership passed -205: ok 8551 # correct SSSR count -205: ok 8552 # ring membership passed -205: ok 8553 # correct SSSR count -205: ok 8554 # ring membership passed -205: ok 8555 # correct SSSR count -205: ok 8556 # ring membership passed -205: ok 8557 # correct SSSR count -205: ok 8558 # ring membership passed -205: ok 8559 # correct ring bond data -205: ok 8560 # correct ring bond data -205: ok 8561 # correct ring bond data -205: ok 8562 # correct ring bond data -205: ok 8563 # correct ring bond data -205: ok 8564 # correct ring bond data -205: ok 8565 # correct ring bond data -205: ok 8566 # correct ring bond data -205: ok 8567 # correct ring bond data -205: ok 8568 # correct ring bond data -205: ok 8569 # correct ring bond data -205: ok 8570 # correct ring bond data -205: ok 8571 # correct ring bond data -205: ok 8572 # correct ring bond data -205: ok 8573 # correct ring bond data -205: ok 8574 # correct ring bond data -205: ok 8575 # correct ring bond data -205: ok 8576 # correct ring bond data -205: ok 8577 # correct ring bond data -205: ok 8578 # SSSR size matches reference -205: ok 8579 # correct SSSR count -205: ok 8580 # ring membership passed -205: ok 8581 # correct SSSR count -205: ok 8582 # ring membership passed -205: ok 8583 # correct SSSR count -205: ok 8584 # ring membership passed -205: ok 8585 # correct SSSR count -205: ok 8586 # ring membership passed -205: ok 8587 # correct SSSR count -205: ok 8588 # ring membership passed -205: ok 8589 # correct SSSR count -205: ok 8590 # ring membership passed -205: ok 8591 # correct SSSR count -205: ok 8592 # ring membership passed -205: ok 8593 # correct SSSR count -205: ok 8594 # ring membership passed -205: ok 8595 # correct SSSR count -205: ok 8596 # ring membership passed -205: ok 8597 # correct SSSR count -205: ok 8598 # ring membership passed -205: ok 8599 # correct SSSR count -205: ok 8600 # ring membership passed -205: ok 8601 # correct SSSR count -205: ok 8602 # ring membership passed -205: ok 8603 # correct SSSR count -205: ok 8604 # ring membership passed -205: ok 8605 # correct SSSR count -205: ok 8606 # ring membership passed -205: ok 8607 # correct SSSR count -205: ok 8608 # ring membership passed -205: ok 8609 # correct SSSR count -205: ok 8610 # ring membership passed -205: ok 8611 # correct SSSR count -205: ok 8612 # ring membership passed -205: ok 8613 # correct SSSR count -205: ok 8614 # ring membership passed -205: ok 8615 # correct ring bond data -205: ok 8616 # correct ring bond data -205: ok 8617 # correct ring bond data -205: ok 8618 # correct ring bond data -205: ok 8619 # correct ring bond data -205: ok 8620 # correct ring bond data -205: ok 8621 # correct ring bond data -205: ok 8622 # correct ring bond data -205: ok 8623 # correct ring bond data -205: ok 8624 # correct ring bond data -205: ok 8625 # correct ring bond data -205: ok 8626 # correct ring bond data -205: ok 8627 # correct ring bond data -205: ok 8628 # correct ring bond data -205: ok 8629 # correct ring bond data -205: ok 8630 # correct ring bond data -205: ok 8631 # correct ring bond data -205: ok 8632 # correct ring bond data -205: ok 8633 # correct ring bond data -205: ok 8634 # correct ring bond data -205: ok 8635 # correct ring bond data -205: ok 8636 # correct ring bond data -205: ok 8637 # correct ring bond data -205: ok 8638 # correct ring bond data -205: ok 8639 # correct ring bond data -205: ok 8640 # correct ring bond data -205: ok 8641 # SSSR size matches reference -205: ok 8642 # correct SSSR count -205: ok 8643 # ring membership passed -205: ok 8644 # correct SSSR count -205: ok 8645 # ring membership passed -205: ok 8646 # correct SSSR count -205: ok 8647 # ring membership passed -205: ok 8648 # correct SSSR count -205: ok 8649 # ring membership passed -205: ok 8650 # correct SSSR count -205: ok 8651 # ring membership passed -205: ok 8652 # correct SSSR count -205: ok 8653 # ring membership passed -205: ok 8654 # correct SSSR count -205: ok 8655 # ring membership passed -205: ok 8656 # correct SSSR count -205: ok 8657 # ring membership passed -205: ok 8658 # correct SSSR count -205: ok 8659 # ring membership passed -205: ok 8660 # correct SSSR count -205: ok 8661 # ring membership passed -205: ok 8662 # correct SSSR count -205: ok 8663 # ring membership passed -205: ok 8664 # correct SSSR count -205: ok 8665 # ring membership passed -205: ok 8666 # correct SSSR count -205: ok 8667 # ring membership passed -205: ok 8668 # correct SSSR count -205: ok 8669 # ring membership passed -205: ok 8670 # correct SSSR count -205: ok 8671 # ring membership passed -205: ok 8672 # correct SSSR count -205: ok 8673 # ring membership passed -205: ok 8674 # correct SSSR count -205: ok 8675 # ring membership passed -205: ok 8676 # correct SSSR count -205: ok 8677 # ring membership passed -205: ok 8678 # correct SSSR count -205: ok 8679 # ring membership passed -205: ok 8680 # correct SSSR count -205: ok 8681 # ring membership passed -205: ok 8682 # correct SSSR count -205: ok 8683 # ring membership passed -205: ok 8684 # correct SSSR count -205: ok 8685 # ring membership passed -205: ok 8686 # correct SSSR count -205: ok 8687 # ring membership passed -205: ok 8688 # correct SSSR count -205: ok 8689 # ring membership passed -205: ok 8690 # correct ring bond data -205: ok 8691 # correct ring bond data -205: ok 8692 # correct ring bond data -205: ok 8693 # correct ring bond data -205: ok 8694 # correct ring bond data -205: ok 8695 # correct ring bond data -205: ok 8696 # correct ring bond data -205: ok 8697 # correct ring bond data -205: ok 8698 # correct ring bond data -205: ok 8699 # correct ring bond data -205: ok 8700 # correct ring bond data -205: ok 8701 # correct ring bond data -205: ok 8702 # correct ring bond data -205: ok 8703 # correct ring bond data -205: ok 8704 # correct ring bond data -205: ok 8705 # correct ring bond data -205: ok 8706 # correct ring bond data -205: ok 8707 # correct ring bond data -205: ok 8708 # correct ring bond data -205: ok 8709 # correct ring bond data -205: ok 8710 # correct ring bond data -205: ok 8711 # correct ring bond data -205: ok 8712 # correct ring bond data -205: ok 8713 # correct ring bond data -205: ok 8714 # correct ring bond data -205: ok 8715 # correct ring bond data -205: ok 8716 # correct ring bond data -205: ok 8717 # correct ring bond data -205: ok 8718 # correct ring bond data -205: ok 8719 # correct ring bond data -205: ok 8720 # correct ring bond data -205: ok 8721 # correct ring bond data -205: ok 8722 # correct ring bond data -205: ok 8723 # correct ring bond data -205: ok 8724 # SSSR size matches reference -205: ok 8725 # correct SSSR count -205: ok 8726 # ring membership passed -205: ok 8727 # correct SSSR count -205: ok 8728 # ring membership passed -205: ok 8729 # correct SSSR count -205: ok 8730 # ring membership passed -205: ok 8731 # correct SSSR count -205: ok 8732 # ring membership passed -205: ok 8733 # correct SSSR count -205: ok 8734 # ring membership passed -205: ok 8735 # correct SSSR count -205: ok 8736 # ring membership passed -205: ok 8737 # correct SSSR count -205: ok 8738 # ring membership passed -205: ok 8739 # correct SSSR count -205: ok 8740 # ring membership passed -205: ok 8741 # correct SSSR count -205: ok 8742 # ring membership passed -205: ok 8743 # correct SSSR count -205: ok 8744 # ring membership passed -205: ok 8745 # correct SSSR count -205: ok 8746 # ring membership passed -205: ok 8747 # correct SSSR count -205: ok 8748 # ring membership passed -205: ok 8749 # correct SSSR count -205: ok 8750 # ring membership passed -205: ok 8751 # correct SSSR count -205: ok 8752 # ring membership passed -205: ok 8753 # correct SSSR count -205: ok 8754 # ring membership passed -205: ok 8755 # correct SSSR count -205: ok 8756 # ring membership passed -205: ok 8757 # correct SSSR count -205: ok 8758 # ring membership passed -205: ok 8759 # correct SSSR count -205: ok 8760 # ring membership passed -205: ok 8761 # correct SSSR count -205: ok 8762 # ring membership passed -205: ok 8763 # correct SSSR count -205: ok 8764 # ring membership passed -205: ok 8765 # correct SSSR count -205: ok 8766 # ring membership passed -205: ok 8767 # correct SSSR count -205: ok 8768 # ring membership passed -205: ok 8769 # correct SSSR count -205: ok 8770 # ring membership passed -205: ok 8771 # correct SSSR count -205: ok 8772 # ring membership passed -205: ok 8773 # correct SSSR count -205: ok 8774 # ring membership passed -205: ok 8775 # correct SSSR count -205: ok 8776 # ring membership passed -205: ok 8777 # correct SSSR count -205: ok 8778 # ring membership passed -205: ok 8779 # correct SSSR count -205: ok 8780 # ring membership passed -205: ok 8781 # correct SSSR count -205: ok 8782 # ring membership passed -205: ok 8783 # correct SSSR count -205: ok 8784 # ring membership passed -205: ok 8785 # correct SSSR count -205: ok 8786 # ring membership passed -205: ok 8787 # correct SSSR count -205: ok 8788 # ring membership passed -205: ok 8789 # correct ring bond data -205: ok 8790 # correct ring bond data -205: ok 8791 # correct ring bond data -205: ok 8792 # correct ring bond data -205: ok 8793 # correct ring bond data -205: ok 8794 # correct ring bond data -205: ok 8795 # correct ring bond data -205: ok 8796 # correct ring bond data -205: ok 8797 # correct ring bond data -205: ok 8798 # correct ring bond data -205: ok 8799 # correct ring bond data -205: ok 8800 # correct ring bond data -205: ok 8801 # correct ring bond data -205: ok 8802 # correct ring bond data -205: ok 8803 # correct ring bond data -205: ok 8804 # correct ring bond data -205: ok 8805 # correct ring bond data -205: ok 8806 # correct ring bond data -205: ok 8807 # correct ring bond data -205: ok 8808 # correct ring bond data -205: ok 8809 # correct ring bond data -205: ok 8810 # correct ring bond data -205: ok 8811 # correct ring bond data -205: ok 8812 # correct ring bond data -205: ok 8813 # correct ring bond data -205: ok 8814 # correct ring bond data -205: ok 8815 # correct ring bond data -205: ok 8816 # correct ring bond data -205: ok 8817 # correct ring bond data -205: ok 8818 # correct ring bond data -205: ok 8819 # correct ring bond data -205: ok 8820 # SSSR size matches reference -205: ok 8821 # correct SSSR count -205: ok 8822 # ring membership passed -205: ok 8823 # correct SSSR count -205: ok 8824 # ring membership passed -205: ok 8825 # correct SSSR count -205: ok 8826 # ring membership passed -205: ok 8827 # correct SSSR count -205: ok 8828 # ring membership passed -205: ok 8829 # correct SSSR count -205: ok 8830 # ring membership passed -205: ok 8831 # correct SSSR count -205: ok 8832 # ring membership passed -205: ok 8833 # correct SSSR count -205: ok 8834 # ring membership passed -205: ok 8835 # correct SSSR count -205: ok 8836 # ring membership passed -205: ok 8837 # correct SSSR count -205: ok 8838 # ring membership passed -205: ok 8839 # correct SSSR count -205: ok 8840 # ring membership passed -205: ok 8841 # correct SSSR count -205: ok 8842 # ring membership passed -205: ok 8843 # correct SSSR count -205: ok 8844 # ring membership passed -205: ok 8845 # correct SSSR count -205: ok 8846 # ring membership passed -205: ok 8847 # correct SSSR count -205: ok 8848 # ring membership passed -205: ok 8849 # correct SSSR count -205: ok 8850 # ring membership passed -205: ok 8851 # correct SSSR count -205: ok 8852 # ring membership passed -205: ok 8853 # correct SSSR count -205: ok 8854 # ring membership passed -205: ok 8855 # correct SSSR count -205: ok 8856 # ring membership passed -205: ok 8857 # correct SSSR count -205: ok 8858 # ring membership passed -205: ok 8859 # correct SSSR count -205: ok 8860 # ring membership passed -205: ok 8861 # correct SSSR count -205: ok 8862 # ring membership passed -205: ok 8863 # correct SSSR count -205: ok 8864 # ring membership passed -205: ok 8865 # correct SSSR count -205: ok 8866 # ring membership passed -205: ok 8867 # correct SSSR count -205: ok 8868 # ring membership passed -205: ok 8869 # correct SSSR count -205: ok 8870 # ring membership passed -205: ok 8871 # correct SSSR count -205: ok 8872 # ring membership passed -205: ok 8873 # correct SSSR count -205: ok 8874 # ring membership passed -205: ok 8875 # correct SSSR count -205: ok 8876 # ring membership passed -205: ok 8877 # correct SSSR count -205: ok 8878 # ring membership passed -205: ok 8879 # correct ring bond data -205: ok 8880 # correct ring bond data -205: ok 8881 # correct ring bond data -205: ok 8882 # correct ring bond data -205: ok 8883 # correct ring bond data -205: ok 8884 # correct ring bond data -205: ok 8885 # correct ring bond data -205: ok 8886 # correct ring bond data -205: ok 8887 # correct ring bond data -205: ok 8888 # SSSR size matches reference -205: ok 8889 # correct SSSR count -205: ok 8890 # ring membership passed -205: ok 8891 # correct SSSR count -205: ok 8892 # ring membership passed -205: ok 8893 # correct SSSR count -205: ok 8894 # ring membership passed -205: ok 8895 # correct SSSR count -205: ok 8896 # ring membership passed -205: ok 8897 # correct SSSR count -205: ok 8898 # ring membership passed -205: ok 8899 # correct SSSR count -205: ok 8900 # ring membership passed -205: ok 8901 # correct SSSR count -205: ok 8902 # ring membership passed -205: ok 8903 # correct SSSR count -205: ok 8904 # ring membership passed -205: ok 8905 # correct SSSR count -205: ok 8906 # ring membership passed -205: ok 8907 # correct ring bond data -205: ok 8908 # correct ring bond data -205: ok 8909 # correct ring bond data -205: ok 8910 # correct ring bond data -205: ok 8911 # correct ring bond data -205: ok 8912 # correct ring bond data -205: ok 8913 # correct ring bond data -205: ok 8914 # correct ring bond data -205: ok 8915 # correct ring bond data -205: ok 8916 # correct ring bond data -205: ok 8917 # correct ring bond data -205: ok 8918 # correct ring bond data -205: ok 8919 # correct ring bond data -205: ok 8920 # correct ring bond data -205: ok 8921 # correct ring bond data -205: ok 8922 # correct ring bond data -205: ok 8923 # correct ring bond data -205: ok 8924 # correct ring bond data -205: ok 8925 # SSSR size matches reference -205: ok 8926 # correct SSSR count -205: ok 8927 # ring membership passed -205: ok 8928 # correct SSSR count -205: ok 8929 # ring membership passed -205: ok 8930 # correct SSSR count -205: ok 8931 # ring membership passed -205: ok 8932 # correct SSSR count -205: ok 8933 # ring membership passed -205: ok 8934 # correct SSSR count -205: ok 8935 # ring membership passed -205: ok 8936 # correct SSSR count -205: ok 8937 # ring membership passed -205: ok 8938 # correct SSSR count -205: ok 8939 # ring membership passed -205: ok 8940 # correct SSSR count -205: ok 8941 # ring membership passed -205: ok 8942 # correct SSSR count -205: ok 8943 # ring membership passed -205: ok 8944 # correct SSSR count -205: ok 8945 # ring membership passed -205: ok 8946 # correct SSSR count -205: ok 8947 # ring membership passed -205: ok 8948 # correct SSSR count -205: ok 8949 # ring membership passed -205: ok 8950 # correct SSSR count -205: ok 8951 # ring membership passed -205: ok 8952 # correct SSSR count -205: ok 8953 # ring membership passed -205: ok 8954 # correct SSSR count -205: ok 8955 # ring membership passed -205: ok 8956 # correct SSSR count -205: ok 8957 # ring membership passed -205: ok 8958 # correct SSSR count -205: ok 8959 # ring membership passed -205: ok 8960 # correct ring bond data -205: ok 8961 # correct ring bond data -205: ok 8962 # correct ring bond data -205: ok 8963 # correct ring bond data -205: ok 8964 # correct ring bond data -205: ok 8965 # correct ring bond data -205: ok 8966 # correct ring bond data -205: ok 8967 # correct ring bond data -205: ok 8968 # correct ring bond data -205: ok 8969 # correct ring bond data -205: ok 8970 # correct ring bond data -205: ok 8971 # correct ring bond data -205: ok 8972 # correct ring bond data -205: ok 8973 # correct ring bond data -205: ok 8974 # SSSR size matches reference -205: ok 8975 # correct SSSR count -205: ok 8976 # ring membership passed -205: ok 8977 # correct SSSR count -205: ok 8978 # ring membership passed -205: ok 8979 # correct SSSR count -205: ok 8980 # ring membership passed -205: ok 8981 # correct SSSR count -205: ok 8982 # ring membership passed -205: ok 8983 # correct SSSR count -205: ok 8984 # ring membership passed -205: ok 8985 # correct SSSR count -205: ok 8986 # ring membership passed -205: ok 8987 # correct SSSR count -205: ok 8988 # ring membership passed -205: ok 8989 # correct SSSR count -205: ok 8990 # ring membership passed -205: ok 8991 # correct SSSR count -205: ok 8992 # ring membership passed -205: ok 8993 # correct SSSR count -205: ok 8994 # ring membership passed -205: ok 8995 # correct SSSR count -205: ok 8996 # ring membership passed -205: ok 8997 # correct SSSR count -205: ok 8998 # ring membership passed -205: ok 8999 # correct SSSR count -205: ok 9000 # ring membership passed -205: ok 9001 # correct ring bond data -205: ok 9002 # correct ring bond data -205: ok 9003 # correct ring bond data -205: ok 9004 # correct ring bond data -205: ok 9005 # correct ring bond data -205: ok 9006 # correct ring bond data -205: ok 9007 # correct ring bond data -205: ok 9008 # correct ring bond data -205: ok 9009 # correct ring bond data -205: ok 9010 # correct ring bond data -205: ok 9011 # correct ring bond data -205: ok 9012 # correct ring bond data -205: ok 9013 # correct ring bond data -205: ok 9014 # correct ring bond data -205: ok 9015 # SSSR size matches reference -205: ok 9016 # correct SSSR count -205: ok 9017 # ring membership passed -205: ok 9018 # correct SSSR count -205: ok 9019 # ring membership passed -205: ok 9020 # correct SSSR count -205: ok 9021 # ring membership passed -205: ok 9022 # correct SSSR count -205: ok 9023 # ring membership passed -205: ok 9024 # correct SSSR count -205: ok 9025 # ring membership passed -205: ok 9026 # correct SSSR count -205: ok 9027 # ring membership passed -205: ok 9028 # correct SSSR count -205: ok 9029 # ring membership passed -205: ok 9030 # correct SSSR count -205: ok 9031 # ring membership passed -205: ok 9032 # correct SSSR count -205: ok 9033 # ring membership passed -205: ok 9034 # correct SSSR count -205: ok 9035 # ring membership passed -205: ok 9036 # correct SSSR count -205: ok 9037 # ring membership passed -205: ok 9038 # correct SSSR count -205: ok 9039 # ring membership passed -205: ok 9040 # correct SSSR count -205: ok 9041 # ring membership passed -205: ok 9042 # correct SSSR count -205: ok 9043 # ring membership passed -205: ok 9044 # correct ring bond data -205: ok 9045 # correct ring bond data -205: ok 9046 # correct ring bond data -205: ok 9047 # correct ring bond data -205: ok 9048 # correct ring bond data -205: ok 9049 # correct ring bond data -205: ok 9050 # correct ring bond data -205: ok 9051 # correct ring bond data -205: ok 9052 # correct ring bond data -205: ok 9053 # correct ring bond data -205: ok 9054 # correct ring bond data -205: ok 9055 # SSSR size matches reference -205: ok 9056 # correct SSSR count -205: ok 9057 # ring membership passed -205: ok 9058 # correct SSSR count -205: ok 9059 # ring membership passed -205: ok 9060 # correct SSSR count -205: ok 9061 # ring membership passed -205: ok 9062 # correct SSSR count -205: ok 9063 # ring membership passed -205: ok 9064 # correct SSSR count -205: ok 9065 # ring membership passed -205: ok 9066 # correct SSSR count -205: ok 9067 # ring membership passed -205: ok 9068 # correct SSSR count -205: ok 9069 # ring membership passed -205: ok 9070 # correct SSSR count -205: ok 9071 # ring membership passed -205: ok 9072 # correct SSSR count -205: ok 9073 # ring membership passed -205: ok 9074 # correct SSSR count -205: ok 9075 # ring membership passed -205: ok 9076 # correct SSSR count -205: ok 9077 # ring membership passed -205: ok 9078 # correct SSSR count -205: ok 9079 # ring membership passed -205: ok 9080 # correct ring bond data -205: ok 9081 # correct ring bond data -205: ok 9082 # correct ring bond data -205: ok 9083 # correct ring bond data -205: ok 9084 # correct ring bond data -205: ok 9085 # correct ring bond data -205: ok 9086 # correct ring bond data -205: ok 9087 # correct ring bond data -205: ok 9088 # correct ring bond data -205: ok 9089 # correct ring bond data -205: ok 9090 # correct ring bond data -205: ok 9091 # correct ring bond data -205: ok 9092 # correct ring bond data -205: ok 9093 # correct ring bond data -205: ok 9094 # correct ring bond data -205: ok 9095 # correct ring bond data -205: ok 9096 # correct ring bond data -205: ok 9097 # correct ring bond data -205: ok 9098 # correct ring bond data -205: ok 9099 # correct ring bond data -205: ok 9100 # correct ring bond data -205: ok 9101 # correct ring bond data -205: ok 9102 # correct ring bond data -205: ok 9103 # correct ring bond data -205: ok 9104 # correct ring bond data -205: ok 9105 # correct ring bond data -205: ok 9106 # correct ring bond data -205: ok 9107 # correct ring bond data -205: ok 9108 # correct ring bond data -205: ok 9109 # SSSR size matches reference -205: ok 9110 # correct SSSR count -205: ok 9111 # ring membership passed -205: ok 9112 # correct SSSR count -205: ok 9113 # ring membership passed -205: ok 9114 # correct SSSR count -205: ok 9115 # ring membership passed -205: ok 9116 # correct SSSR count -205: ok 9117 # ring membership passed -205: ok 9118 # correct SSSR count -205: ok 9119 # ring membership passed -205: ok 9120 # correct SSSR count -205: ok 9121 # ring membership passed -205: ok 9122 # correct SSSR count -205: ok 9123 # ring membership passed -205: ok 9124 # correct SSSR count -205: ok 9125 # ring membership passed -205: ok 9126 # correct SSSR count -205: ok 9127 # ring membership passed -205: ok 9128 # correct SSSR count -205: ok 9129 # ring membership passed -205: ok 9130 # correct SSSR count -205: ok 9131 # ring membership passed -205: ok 9132 # correct SSSR count -205: ok 9133 # ring membership passed -205: ok 9134 # correct SSSR count -205: ok 9135 # ring membership passed -205: ok 9136 # correct SSSR count -205: ok 9137 # ring membership passed -205: ok 9138 # correct SSSR count -205: ok 9139 # ring membership passed -205: ok 9140 # correct SSSR count -205: ok 9141 # ring membership passed -205: ok 9142 # correct SSSR count -205: ok 9143 # ring membership passed -205: ok 9144 # correct SSSR count -205: ok 9145 # ring membership passed -205: ok 9146 # correct SSSR count -205: ok 9147 # ring membership passed -205: ok 9148 # correct SSSR count -205: ok 9149 # ring membership passed -205: ok 9150 # correct SSSR count -205: ok 9151 # ring membership passed -205: ok 9152 # correct SSSR count -205: ok 9153 # ring membership passed -205: ok 9154 # correct SSSR count -205: ok 9155 # ring membership passed -205: ok 9156 # correct SSSR count -205: ok 9157 # ring membership passed -205: ok 9158 # correct SSSR count -205: ok 9159 # ring membership passed -205: ok 9160 # correct SSSR count -205: ok 9161 # ring membership passed -205: ok 9162 # correct SSSR count -205: ok 9163 # ring membership passed -205: ok 9164 # correct SSSR count -205: ok 9165 # ring membership passed -205: ok 9166 # correct ring bond data -205: ok 9167 # correct ring bond data -205: ok 9168 # correct ring bond data -205: ok 9169 # correct ring bond data -205: ok 9170 # correct ring bond data -205: ok 9171 # correct ring bond data -205: ok 9172 # correct ring bond data -205: ok 9173 # correct ring bond data -205: ok 9174 # correct ring bond data -205: ok 9175 # correct ring bond data -205: ok 9176 # correct ring bond data -205: ok 9177 # correct ring bond data -205: ok 9178 # correct ring bond data -205: ok 9179 # correct ring bond data -205: ok 9180 # correct ring bond data -205: ok 9181 # correct ring bond data -205: ok 9182 # correct ring bond data -205: ok 9183 # correct ring bond data -205: ok 9184 # correct ring bond data -205: ok 9185 # correct ring bond data -205: ok 9186 # correct ring bond data -205: ok 9187 # correct ring bond data -205: ok 9188 # correct ring bond data -205: ok 9189 # correct ring bond data -205: ok 9190 # correct ring bond data -205: ok 9191 # correct ring bond data -205: ok 9192 # correct ring bond data -205: ok 9193 # correct ring bond data -205: ok 9194 # correct ring bond data -205: ok 9195 # correct ring bond data -205: ok 9196 # correct ring bond data -205: ok 9197 # SSSR size matches reference -205: ok 9198 # correct SSSR count -205: ok 9199 # ring membership passed -205: ok 9200 # correct SSSR count -205: ok 9201 # ring membership passed -205: ok 9202 # correct SSSR count -205: ok 9203 # ring membership passed -205: ok 9204 # correct SSSR count -205: ok 9205 # ring membership passed -205: ok 9206 # correct SSSR count -205: ok 9207 # ring membership passed -205: ok 9208 # correct SSSR count -205: ok 9209 # ring membership passed -205: ok 9210 # correct SSSR count -205: ok 9211 # ring membership passed -205: ok 9212 # correct SSSR count -205: ok 9213 # ring membership passed -205: ok 9214 # correct SSSR count -205: ok 9215 # ring membership passed -205: ok 9216 # correct SSSR count -205: ok 9217 # ring membership passed -205: ok 9218 # correct SSSR count -205: ok 9219 # ring membership passed -205: ok 9220 # correct SSSR count -205: ok 9221 # ring membership passed -205: ok 9222 # correct SSSR count -205: ok 9223 # ring membership passed -205: ok 9224 # correct SSSR count -205: ok 9225 # ring membership passed -205: ok 9226 # correct SSSR count -205: ok 9227 # ring membership passed -205: ok 9228 # correct SSSR count -205: ok 9229 # ring membership passed -205: ok 9230 # correct SSSR count -205: ok 9231 # ring membership passed -205: ok 9232 # correct SSSR count -205: ok 9233 # ring membership passed -205: ok 9234 # correct SSSR count -205: ok 9235 # ring membership passed -205: ok 9236 # correct SSSR count -205: ok 9237 # ring membership passed -205: ok 9238 # correct SSSR count -205: ok 9239 # ring membership passed -205: ok 9240 # correct SSSR count -205: ok 9241 # ring membership passed -205: ok 9242 # correct SSSR count -205: ok 9243 # ring membership passed -205: ok 9244 # correct SSSR count -205: ok 9245 # ring membership passed -205: ok 9246 # correct SSSR count -205: ok 9247 # ring membership passed -205: ok 9248 # correct SSSR count -205: ok 9249 # ring membership passed -205: ok 9250 # correct SSSR count -205: ok 9251 # ring membership passed -205: ok 9252 # correct SSSR count -205: ok 9253 # ring membership passed -205: ok 9254 # correct ring bond data -205: ok 9255 # correct ring bond data -205: ok 9256 # correct ring bond data -205: ok 9257 # correct ring bond data -205: ok 9258 # correct ring bond data -205: ok 9259 # correct ring bond data -205: ok 9260 # correct ring bond data -205: ok 9261 # correct ring bond data -205: ok 9262 # correct ring bond data -205: ok 9263 # correct ring bond data -205: ok 9264 # correct ring bond data -205: ok 9265 # correct ring bond data -205: ok 9266 # correct ring bond data -205: ok 9267 # correct ring bond data -205: ok 9268 # correct ring bond data -205: ok 9269 # correct ring bond data -205: ok 9270 # correct ring bond data -205: ok 9271 # correct ring bond data -205: ok 9272 # correct ring bond data -205: ok 9273 # SSSR size matches reference -205: ok 9274 # correct SSSR count -205: ok 9275 # ring membership passed -205: ok 9276 # correct SSSR count -205: ok 9277 # ring membership passed -205: ok 9278 # correct SSSR count -205: ok 9279 # ring membership passed -205: ok 9280 # correct SSSR count -205: ok 9281 # ring membership passed -205: ok 9282 # correct SSSR count -205: ok 9283 # ring membership passed -205: ok 9284 # correct SSSR count -205: ok 9285 # ring membership passed -205: ok 9286 # correct SSSR count -205: ok 9287 # ring membership passed -205: ok 9288 # correct SSSR count -205: ok 9289 # ring membership passed -205: ok 9290 # correct SSSR count -205: ok 9291 # ring membership passed -205: ok 9292 # correct SSSR count -205: ok 9293 # ring membership passed -205: ok 9294 # correct SSSR count -205: ok 9295 # ring membership passed -205: ok 9296 # correct SSSR count -205: ok 9297 # ring membership passed -205: ok 9298 # correct SSSR count -205: ok 9299 # ring membership passed -205: ok 9300 # correct SSSR count -205: ok 9301 # ring membership passed -205: ok 9302 # correct SSSR count -205: ok 9303 # ring membership passed -205: ok 9304 # correct SSSR count -205: ok 9305 # ring membership passed -205: ok 9306 # correct SSSR count -205: ok 9307 # ring membership passed -205: ok 9308 # correct SSSR count -205: ok 9309 # ring membership passed -205: ok 9310 # correct SSSR count -205: ok 9311 # ring membership passed -205: ok 9312 # correct ring bond data -205: ok 9313 # correct ring bond data -205: ok 9314 # correct ring bond data -205: ok 9315 # correct ring bond data -205: ok 9316 # correct ring bond data -205: ok 9317 # correct ring bond data -205: ok 9318 # correct ring bond data -205: ok 9319 # correct ring bond data -205: ok 9320 # correct ring bond data -205: ok 9321 # correct ring bond data -205: ok 9322 # correct ring bond data -205: ok 9323 # correct ring bond data -205: ok 9324 # correct ring bond data -205: ok 9325 # correct ring bond data -205: ok 9326 # correct ring bond data -205: ok 9327 # correct ring bond data -205: ok 9328 # correct ring bond data -205: ok 9329 # correct ring bond data -205: ok 9330 # correct ring bond data -205: ok 9331 # correct ring bond data -205: ok 9332 # correct ring bond data -205: ok 9333 # correct ring bond data -205: ok 9334 # correct ring bond data -205: ok 9335 # correct ring bond data -205: ok 9336 # correct ring bond data -205: ok 9337 # SSSR size matches reference -205: ok 9338 # correct SSSR count -205: ok 9339 # ring membership passed -205: ok 9340 # correct SSSR count -205: ok 9341 # ring membership passed -205: ok 9342 # correct SSSR count -205: ok 9343 # ring membership passed -205: ok 9344 # correct SSSR count -205: ok 9345 # ring membership passed -205: ok 9346 # correct SSSR count -205: ok 9347 # ring membership passed -205: ok 9348 # correct SSSR count -205: ok 9349 # ring membership passed -205: ok 9350 # correct SSSR count -205: ok 9351 # ring membership passed -205: ok 9352 # correct SSSR count -205: ok 9353 # ring membership passed -205: ok 9354 # correct SSSR count -205: ok 9355 # ring membership passed -205: ok 9356 # correct SSSR count -205: ok 9357 # ring membership passed -205: ok 9358 # correct SSSR count -205: ok 9359 # ring membership passed -205: ok 9360 # correct SSSR count -205: ok 9361 # ring membership passed -205: ok 9362 # correct SSSR count -205: ok 9363 # ring membership passed -205: ok 9364 # correct SSSR count -205: ok 9365 # ring membership passed -205: ok 9366 # correct SSSR count -205: ok 9367 # ring membership passed -205: ok 9368 # correct SSSR count -205: ok 9369 # ring membership passed -205: ok 9370 # correct SSSR count -205: ok 9371 # ring membership passed -205: ok 9372 # correct SSSR count -205: ok 9373 # ring membership passed -205: ok 9374 # correct SSSR count -205: ok 9375 # ring membership passed -205: ok 9376 # correct SSSR count -205: ok 9377 # ring membership passed -205: ok 9378 # correct SSSR count -205: ok 9379 # ring membership passed -205: ok 9380 # correct SSSR count -205: ok 9381 # ring membership passed -205: ok 9382 # correct ring bond data -205: ok 9383 # correct ring bond data -205: ok 9384 # correct ring bond data -205: ok 9385 # correct ring bond data -205: ok 9386 # correct ring bond data -205: ok 9387 # correct ring bond data -205: ok 9388 # correct ring bond data -205: ok 9389 # correct ring bond data -205: ok 9390 # correct ring bond data -205: ok 9391 # correct ring bond data -205: ok 9392 # correct ring bond data -205: ok 9393 # correct ring bond data -205: ok 9394 # correct ring bond data -205: ok 9395 # correct ring bond data -205: ok 9396 # correct ring bond data -205: ok 9397 # correct ring bond data -205: ok 9398 # correct ring bond data -205: ok 9399 # correct ring bond data -205: ok 9400 # SSSR size matches reference -205: ok 9401 # correct SSSR count -205: ok 9402 # ring membership passed -205: ok 9403 # correct SSSR count -205: ok 9404 # ring membership passed -205: ok 9405 # correct SSSR count -205: ok 9406 # ring membership passed -205: ok 9407 # correct SSSR count -205: ok 9408 # ring membership passed -205: ok 9409 # correct SSSR count -205: ok 9410 # ring membership passed -205: ok 9411 # correct SSSR count -205: ok 9412 # ring membership passed -205: ok 9413 # correct SSSR count -205: ok 9414 # ring membership passed -205: ok 9415 # correct SSSR count -205: ok 9416 # ring membership passed -205: ok 9417 # correct SSSR count -205: ok 9418 # ring membership passed -205: ok 9419 # correct SSSR count -205: ok 9420 # ring membership passed -205: ok 9421 # correct SSSR count -205: ok 9422 # ring membership passed -205: ok 9423 # correct SSSR count -205: ok 9424 # ring membership passed -205: ok 9425 # correct SSSR count -205: ok 9426 # ring membership passed -205: ok 9427 # correct SSSR count -205: ok 9428 # ring membership passed -205: ok 9429 # correct SSSR count -205: ok 9430 # ring membership passed -205: ok 9431 # correct SSSR count -205: ok 9432 # ring membership passed -205: ok 9433 # correct SSSR count -205: ok 9434 # ring membership passed -205: ok 9435 # correct ring bond data -205: ok 9436 # correct ring bond data -205: ok 9437 # correct ring bond data -205: ok 9438 # correct ring bond data -205: ok 9439 # correct ring bond data -205: ok 9440 # correct ring bond data -205: ok 9441 # correct ring bond data -205: ok 9442 # correct ring bond data -205: ok 9443 # correct ring bond data -205: ok 9444 # correct ring bond data -205: ok 9445 # correct ring bond data -205: ok 9446 # correct ring bond data -205: ok 9447 # correct ring bond data -205: ok 9448 # correct ring bond data -205: ok 9449 # correct ring bond data -205: ok 9450 # correct ring bond data -205: ok 9451 # correct ring bond data -205: ok 9452 # correct ring bond data -205: ok 9453 # correct ring bond data -205: ok 9454 # correct ring bond data -205: ok 9455 # correct ring bond data -205: ok 9456 # correct ring bond data -205: ok 9457 # correct ring bond data -205: ok 9458 # correct ring bond data -205: ok 9459 # correct ring bond data -205: ok 9460 # correct ring bond data -205: ok 9461 # correct ring bond data -205: ok 9462 # SSSR size matches reference -205: ok 9463 # correct SSSR count -205: ok 9464 # ring membership passed -205: ok 9465 # correct SSSR count -205: ok 9466 # ring membership passed -205: ok 9467 # correct SSSR count -205: ok 9468 # ring membership passed -205: ok 9469 # correct SSSR count -205: ok 9470 # ring membership passed -205: ok 9471 # correct SSSR count -205: ok 9472 # ring membership passed -205: ok 9473 # correct SSSR count -205: ok 9474 # ring membership passed -205: ok 9475 # correct SSSR count -205: ok 9476 # ring membership passed -205: ok 9477 # correct SSSR count -205: ok 9478 # ring membership passed -205: ok 9479 # correct SSSR count -205: ok 9480 # ring membership passed -205: ok 9481 # correct SSSR count -205: ok 9482 # ring membership passed -205: ok 9483 # correct SSSR count -205: ok 9484 # ring membership passed -205: ok 9485 # correct SSSR count -205: ok 9486 # ring membership passed -205: ok 9487 # correct SSSR count -205: ok 9488 # ring membership passed -205: ok 9489 # correct SSSR count -205: ok 9490 # ring membership passed -205: ok 9491 # correct SSSR count -205: ok 9492 # ring membership passed -205: ok 9493 # correct SSSR count -205: ok 9494 # ring membership passed -205: ok 9495 # correct SSSR count -205: ok 9496 # ring membership passed -205: ok 9497 # correct SSSR count -205: ok 9498 # ring membership passed -205: ok 9499 # correct SSSR count -205: ok 9500 # ring membership passed -205: ok 9501 # correct SSSR count -205: ok 9502 # ring membership passed -205: ok 9503 # correct SSSR count -205: ok 9504 # ring membership passed -205: ok 9505 # correct SSSR count -205: ok 9506 # ring membership passed -205: ok 9507 # correct SSSR count -205: ok 9508 # ring membership passed -205: ok 9509 # correct SSSR count -205: ok 9510 # ring membership passed -205: ok 9511 # correct SSSR count -205: ok 9512 # ring membership passed -205: ok 9513 # correct ring bond data -205: ok 9514 # correct ring bond data -205: ok 9515 # correct ring bond data -205: ok 9516 # correct ring bond data -205: ok 9517 # correct ring bond data -205: ok 9518 # correct ring bond data -205: ok 9519 # correct ring bond data -205: ok 9520 # correct ring bond data -205: ok 9521 # correct ring bond data -205: ok 9522 # correct ring bond data -205: ok 9523 # correct ring bond data -205: ok 9524 # correct ring bond data -205: ok 9525 # correct ring bond data -205: ok 9526 # correct ring bond data -205: ok 9527 # correct ring bond data -205: ok 9528 # correct ring bond data -205: ok 9529 # correct ring bond data -205: ok 9530 # correct ring bond data -205: ok 9531 # correct ring bond data -205: ok 9532 # correct ring bond data -205: ok 9533 # correct ring bond data -205: ok 9534 # correct ring bond data -205: ok 9535 # correct ring bond data -205: ok 9536 # correct ring bond data -205: ok 9537 # SSSR size matches reference -205: ok 9538 # correct SSSR count -205: ok 9539 # ring membership passed -205: ok 9540 # correct SSSR count -205: ok 9541 # ring membership passed -205: ok 9542 # correct SSSR count -205: ok 9543 # ring membership passed -205: ok 9544 # correct SSSR count -205: ok 9545 # ring membership passed -205: ok 9546 # correct SSSR count -205: ok 9547 # ring membership passed -205: ok 9548 # correct SSSR count -205: ok 9549 # ring membership passed -205: ok 9550 # correct SSSR count -205: ok 9551 # ring membership passed -205: ok 9552 # correct SSSR count -205: ok 9553 # ring membership passed -205: ok 9554 # correct SSSR count -205: ok 9555 # ring membership passed -205: ok 9556 # correct SSSR count -205: ok 9557 # ring membership passed -205: ok 9558 # correct SSSR count -205: ok 9559 # ring membership passed -205: ok 9560 # correct SSSR count -205: ok 9561 # ring membership passed -205: ok 9562 # correct SSSR count -205: ok 9563 # ring membership passed -205: ok 9564 # correct SSSR count -205: ok 9565 # ring membership passed -205: ok 9566 # correct SSSR count -205: ok 9567 # ring membership passed -205: ok 9568 # correct SSSR count -205: ok 9569 # ring membership passed -205: ok 9570 # correct SSSR count -205: ok 9571 # ring membership passed -205: ok 9572 # correct SSSR count -205: ok 9573 # ring membership passed -205: ok 9574 # correct SSSR count -205: ok 9575 # ring membership passed -205: ok 9576 # correct SSSR count -205: ok 9577 # ring membership passed -205: ok 9578 # correct SSSR count -205: ok 9579 # ring membership passed -205: ok 9580 # correct SSSR count -205: ok 9581 # ring membership passed -205: ok 9582 # correct SSSR count -205: ok 9583 # ring membership passed -205: ok 9584 # correct ring bond data -205: ok 9585 # correct ring bond data -205: ok 9586 # correct ring bond data -205: ok 9587 # correct ring bond data -205: ok 9588 # correct ring bond data -205: ok 9589 # correct ring bond data -205: ok 9590 # correct ring bond data -205: ok 9591 # correct ring bond data -205: ok 9592 # correct ring bond data -205: ok 9593 # correct ring bond data -205: ok 9594 # correct ring bond data -205: ok 9595 # correct ring bond data -205: ok 9596 # correct ring bond data -205: ok 9597 # correct ring bond data -205: ok 9598 # correct ring bond data -205: ok 9599 # correct ring bond data -205: ok 9600 # correct ring bond data -205: ok 9601 # correct ring bond data -205: ok 9602 # correct ring bond data -205: ok 9603 # correct ring bond data -205: ok 9604 # correct ring bond data -205: ok 9605 # correct ring bond data -205: ok 9606 # correct ring bond data -205: ok 9607 # correct ring bond data -205: ok 9608 # SSSR size matches reference -205: ok 9609 # correct SSSR count -205: ok 9610 # ring membership passed -205: ok 9611 # correct SSSR count -205: ok 9612 # ring membership passed -205: ok 9613 # correct SSSR count -205: ok 9614 # ring membership passed -205: ok 9615 # correct SSSR count -205: ok 9616 # ring membership passed -205: ok 9617 # correct SSSR count -205: ok 9618 # ring membership passed -205: ok 9619 # correct SSSR count -205: ok 9620 # ring membership passed -205: ok 9621 # correct SSSR count -205: ok 9622 # ring membership passed -205: ok 9623 # correct SSSR count -205: ok 9624 # ring membership passed -205: ok 9625 # correct SSSR count -205: ok 9626 # ring membership passed -205: ok 9627 # correct SSSR count -205: ok 9628 # ring membership passed -205: ok 9629 # correct SSSR count -205: ok 9630 # ring membership passed -205: ok 9631 # correct SSSR count -205: ok 9632 # ring membership passed -205: ok 9633 # correct SSSR count -205: ok 9634 # ring membership passed -205: ok 9635 # correct SSSR count -205: ok 9636 # ring membership passed -205: ok 9637 # correct SSSR count -205: ok 9638 # ring membership passed -205: ok 9639 # correct SSSR count -205: ok 9640 # ring membership passed -205: ok 9641 # correct SSSR count -205: ok 9642 # ring membership passed -205: ok 9643 # correct SSSR count -205: ok 9644 # ring membership passed -205: ok 9645 # correct SSSR count -205: ok 9646 # ring membership passed -205: ok 9647 # correct SSSR count -205: ok 9648 # ring membership passed -205: ok 9649 # correct SSSR count -205: ok 9650 # ring membership passed -205: ok 9651 # correct SSSR count -205: ok 9652 # ring membership passed -205: ok 9653 # correct ring bond data -205: ok 9654 # correct ring bond data -205: ok 9655 # correct ring bond data -205: ok 9656 # correct ring bond data -205: ok 9657 # correct ring bond data -205: ok 9658 # correct ring bond data -205: ok 9659 # correct ring bond data -205: ok 9660 # correct ring bond data -205: ok 9661 # correct ring bond data -205: ok 9662 # correct ring bond data -205: ok 9663 # correct ring bond data -205: ok 9664 # correct ring bond data -205: ok 9665 # correct ring bond data -205: ok 9666 # correct ring bond data -205: ok 9667 # correct ring bond data -205: ok 9668 # correct ring bond data -205: ok 9669 # correct ring bond data -205: ok 9670 # correct ring bond data -205: ok 9671 # correct ring bond data -205: ok 9672 # correct ring bond data -205: ok 9673 # correct ring bond data -205: ok 9674 # correct ring bond data -205: ok 9675 # correct ring bond data -205: ok 9676 # correct ring bond data -205: ok 9677 # correct ring bond data -205: ok 9678 # correct ring bond data -205: ok 9679 # correct ring bond data -205: ok 9680 # correct ring bond data -205: ok 9681 # correct ring bond data -205: ok 9682 # SSSR size matches reference -205: ok 9683 # correct SSSR count -205: ok 9684 # ring membership passed -205: ok 9685 # correct SSSR count -205: ok 9686 # ring membership passed -205: ok 9687 # correct SSSR count -205: ok 9688 # ring membership passed -205: ok 9689 # correct SSSR count -205: ok 9690 # ring membership passed -205: ok 9691 # correct SSSR count -205: ok 9692 # ring membership passed -205: ok 9693 # correct SSSR count -205: ok 9694 # ring membership passed -205: ok 9695 # correct SSSR count -205: ok 9696 # ring membership passed -205: ok 9697 # correct SSSR count -205: ok 9698 # ring membership passed -205: ok 9699 # correct SSSR count -205: ok 9700 # ring membership passed -205: ok 9701 # correct SSSR count -205: ok 9702 # ring membership passed -205: ok 9703 # correct SSSR count -205: ok 9704 # ring membership passed -205: ok 9705 # correct SSSR count -205: ok 9706 # ring membership passed -205: ok 9707 # correct SSSR count -205: ok 9708 # ring membership passed -205: ok 9709 # correct SSSR count -205: ok 9710 # ring membership passed -205: ok 9711 # correct SSSR count -205: ok 9712 # ring membership passed -205: ok 9713 # correct SSSR count -205: ok 9714 # ring membership passed -205: ok 9715 # correct SSSR count -205: ok 9716 # ring membership passed -205: ok 9717 # correct SSSR count -205: ok 9718 # ring membership passed -205: ok 9719 # correct SSSR count -205: ok 9720 # ring membership passed -205: ok 9721 # correct SSSR count -205: ok 9722 # ring membership passed -205: ok 9723 # correct SSSR count -205: ok 9724 # ring membership passed -205: ok 9725 # correct SSSR count -205: ok 9726 # ring membership passed -205: ok 9727 # correct SSSR count -205: ok 9728 # ring membership passed -205: ok 9729 # correct SSSR count -205: ok 9730 # ring membership passed -205: ok 9731 # correct SSSR count -205: ok 9732 # ring membership passed -205: ok 9733 # correct SSSR count -205: ok 9734 # ring membership passed -205: ok 9735 # correct SSSR count -205: ok 9736 # ring membership passed -205: ok 9737 # correct ring bond data -205: ok 9738 # correct ring bond data -205: ok 9739 # correct ring bond data -205: ok 9740 # correct ring bond data -205: ok 9741 # correct ring bond data -205: ok 9742 # correct ring bond data -205: ok 9743 # correct ring bond data -205: ok 9744 # correct ring bond data -205: ok 9745 # correct ring bond data -205: ok 9746 # correct ring bond data -205: ok 9747 # correct ring bond data -205: ok 9748 # correct ring bond data -205: ok 9749 # correct ring bond data -205: ok 9750 # correct ring bond data -205: ok 9751 # correct ring bond data -205: ok 9752 # correct ring bond data -205: ok 9753 # correct ring bond data -205: ok 9754 # correct ring bond data -205: ok 9755 # correct ring bond data -205: ok 9756 # correct ring bond data -205: ok 9757 # correct ring bond data -205: ok 9758 # correct ring bond data -205: ok 9759 # correct ring bond data -205: ok 9760 # correct ring bond data -205: ok 9761 # correct ring bond data -205: ok 9762 # correct ring bond data -205: ok 9763 # correct ring bond data -205: ok 9764 # correct ring bond data -205: ok 9765 # correct ring bond data -205: ok 9766 # SSSR size matches reference -205: ok 9767 # correct SSSR count -205: ok 9768 # ring membership passed -205: ok 9769 # correct SSSR count -205: ok 9770 # ring membership passed -205: ok 9771 # correct SSSR count -205: ok 9772 # ring membership passed -205: ok 9773 # correct SSSR count -205: ok 9774 # ring membership passed -205: ok 9775 # correct SSSR count -205: ok 9776 # ring membership passed -205: ok 9777 # correct SSSR count -205: ok 9778 # ring membership passed -205: ok 9779 # correct SSSR count -205: ok 9780 # ring membership passed -205: ok 9781 # correct SSSR count -205: ok 9782 # ring membership passed -205: ok 9783 # correct SSSR count -205: ok 9784 # ring membership passed -205: ok 9785 # correct SSSR count -205: ok 9786 # ring membership passed -205: ok 9787 # correct SSSR count -205: ok 9788 # ring membership passed -205: ok 9789 # correct SSSR count -205: ok 9790 # ring membership passed -205: ok 9791 # correct SSSR count -205: ok 9792 # ring membership passed -205: ok 9793 # correct SSSR count -205: ok 9794 # ring membership passed -205: ok 9795 # correct SSSR count -205: ok 9796 # ring membership passed -205: ok 9797 # correct SSSR count -205: ok 9798 # ring membership passed -205: ok 9799 # correct SSSR count -205: ok 9800 # ring membership passed -205: ok 9801 # correct SSSR count -205: ok 9802 # ring membership passed -205: ok 9803 # correct SSSR count -205: ok 9804 # ring membership passed -205: ok 9805 # correct SSSR count -205: ok 9806 # ring membership passed -205: ok 9807 # correct SSSR count -205: ok 9808 # ring membership passed -205: ok 9809 # correct SSSR count -205: ok 9810 # ring membership passed -205: ok 9811 # correct SSSR count -205: ok 9812 # ring membership passed -205: ok 9813 # correct SSSR count -205: ok 9814 # ring membership passed -205: ok 9815 # correct SSSR count -205: ok 9816 # ring membership passed -205: ok 9817 # correct SSSR count -205: ok 9818 # ring membership passed -205: ok 9819 # correct SSSR count -205: ok 9820 # ring membership passed -205: ok 9821 # correct ring bond data -205: ok 9822 # correct ring bond data -205: ok 9823 # correct ring bond data -205: ok 9824 # correct ring bond data -205: ok 9825 # correct ring bond data -205: ok 9826 # correct ring bond data -205: ok 9827 # correct ring bond data -205: ok 9828 # correct ring bond data -205: ok 9829 # correct ring bond data -205: ok 9830 # correct ring bond data -205: ok 9831 # correct ring bond data -205: ok 9832 # correct ring bond data -205: ok 9833 # correct ring bond data -205: ok 9834 # correct ring bond data -205: ok 9835 # correct ring bond data -205: ok 9836 # correct ring bond data -205: ok 9837 # correct ring bond data -205: ok 9838 # SSSR size matches reference -205: ok 9839 # correct SSSR count -205: ok 9840 # ring membership passed -205: ok 9841 # correct SSSR count -205: ok 9842 # ring membership passed -205: ok 9843 # correct SSSR count -205: ok 9844 # ring membership passed -205: ok 9845 # correct SSSR count -205: ok 9846 # ring membership passed -205: ok 9847 # correct SSSR count -205: ok 9848 # ring membership passed -205: ok 9849 # correct SSSR count -205: ok 9850 # ring membership passed -205: ok 9851 # correct SSSR count -205: ok 9852 # ring membership passed -205: ok 9853 # correct SSSR count -205: ok 9854 # ring membership passed -205: ok 9855 # correct SSSR count -205: ok 9856 # ring membership passed -205: ok 9857 # correct SSSR count -205: ok 9858 # ring membership passed -205: ok 9859 # correct SSSR count -205: ok 9860 # ring membership passed -205: ok 9861 # correct SSSR count -205: ok 9862 # ring membership passed -205: ok 9863 # correct SSSR count -205: ok 9864 # ring membership passed -205: ok 9865 # correct SSSR count -205: ok 9866 # ring membership passed -205: ok 9867 # correct SSSR count -205: ok 9868 # ring membership passed -205: ok 9869 # correct SSSR count -205: ok 9870 # ring membership passed -205: ok 9871 # correct ring bond data -205: ok 9872 # correct ring bond data -205: ok 9873 # correct ring bond data -205: ok 9874 # correct ring bond data -205: ok 9875 # correct ring bond data -205: ok 9876 # correct ring bond data -205: ok 9877 # correct ring bond data -205: ok 9878 # correct ring bond data -205: ok 9879 # correct ring bond data -205: ok 9880 # correct ring bond data -205: ok 9881 # correct ring bond data -205: ok 9882 # correct ring bond data -205: ok 9883 # correct ring bond data -205: ok 9884 # correct ring bond data -205: ok 9885 # correct ring bond data -205: ok 9886 # correct ring bond data -205: ok 9887 # correct ring bond data -205: ok 9888 # correct ring bond data -205: ok 9889 # SSSR size matches reference -205: ok 9890 # correct SSSR count -205: ok 9891 # ring membership passed -205: ok 9892 # correct SSSR count -205: ok 9893 # ring membership passed -205: ok 9894 # correct SSSR count -205: ok 9895 # ring membership passed -205: ok 9896 # correct SSSR count -205: ok 9897 # ring membership passed -205: ok 9898 # correct SSSR count -205: ok 9899 # ring membership passed -205: ok 9900 # correct SSSR count -205: ok 9901 # ring membership passed -205: ok 9902 # correct SSSR count -205: ok 9903 # ring membership passed -205: ok 9904 # correct SSSR count -205: ok 9905 # ring membership passed -205: ok 9906 # correct SSSR count -205: ok 9907 # ring membership passed -205: ok 9908 # correct SSSR count -205: ok 9909 # ring membership passed -205: ok 9910 # correct SSSR count -205: ok 9911 # ring membership passed -205: ok 9912 # correct SSSR count -205: ok 9913 # ring membership passed -205: ok 9914 # correct SSSR count -205: ok 9915 # ring membership passed -205: ok 9916 # correct SSSR count -205: ok 9917 # ring membership passed -205: ok 9918 # correct SSSR count -205: ok 9919 # ring membership passed -205: ok 9920 # correct SSSR count -205: ok 9921 # ring membership passed -205: ok 9922 # correct SSSR count -205: ok 9923 # ring membership passed -205: ok 9924 # correct SSSR count -205: ok 9925 # ring membership passed -205: ok 9926 # correct ring bond data -205: ok 9927 # correct ring bond data -205: ok 9928 # correct ring bond data -205: ok 9929 # correct ring bond data -205: ok 9930 # correct ring bond data -205: ok 9931 # correct ring bond data -205: ok 9932 # correct ring bond data -205: ok 9933 # correct ring bond data -205: ok 9934 # correct ring bond data -205: ok 9935 # correct ring bond data -205: ok 9936 # correct ring bond data -205: ok 9937 # correct ring bond data -205: ok 9938 # correct ring bond data -205: ok 9939 # correct ring bond data -205: ok 9940 # correct ring bond data -205: ok 9941 # correct ring bond data -205: ok 9942 # correct ring bond data -205: ok 9943 # correct ring bond data -205: ok 9944 # SSSR size matches reference -205: ok 9945 # correct SSSR count -205: ok 9946 # ring membership passed -205: ok 9947 # correct SSSR count -205: ok 9948 # ring membership passed -205: ok 9949 # correct SSSR count -205: ok 9950 # ring membership passed -205: ok 9951 # correct SSSR count -205: ok 9952 # ring membership passed -205: ok 9953 # correct SSSR count -205: ok 9954 # ring membership passed -205: ok 9955 # correct SSSR count -205: ok 9956 # ring membership passed -205: ok 9957 # correct SSSR count -205: ok 9958 # ring membership passed -205: ok 9959 # correct SSSR count -205: ok 9960 # ring membership passed -205: ok 9961 # correct SSSR count -205: ok 9962 # ring membership passed -205: ok 9963 # correct SSSR count -205: ok 9964 # ring membership passed -205: ok 9965 # correct SSSR count -205: ok 9966 # ring membership passed -205: ok 9967 # correct SSSR count -205: ok 9968 # ring membership passed -205: ok 9969 # correct SSSR count -205: ok 9970 # ring membership passed -205: ok 9971 # correct SSSR count -205: ok 9972 # ring membership passed -205: ok 9973 # correct SSSR count -205: ok 9974 # ring membership passed -205: ok 9975 # correct SSSR count -205: ok 9976 # ring membership passed -205: ok 9977 # correct SSSR count -205: ok 9978 # ring membership passed -205: ok 9979 # correct SSSR count -205: ok 9980 # ring membership passed -205: ok 9981 # correct ring bond data -205: ok 9982 # correct ring bond data -205: ok 9983 # correct ring bond data -205: ok 9984 # correct ring bond data -205: ok 9985 # correct ring bond data -205: ok 9986 # correct ring bond data -205: ok 9987 # correct ring bond data -205: ok 9988 # correct ring bond data -205: ok 9989 # correct ring bond data -205: ok 9990 # correct ring bond data -205: ok 9991 # correct ring bond data -205: ok 9992 # correct ring bond data -205: ok 9993 # correct ring bond data -205: ok 9994 # correct ring bond data -205: ok 9995 # correct ring bond data -205: ok 9996 # correct ring bond data -205: ok 9997 # correct ring bond data -205: ok 9998 # correct ring bond data -205: ok 9999 # SSSR size matches reference -205: ok 10000 # correct SSSR count -205: ok 10001 # ring membership passed -205: ok 10002 # correct SSSR count -205: ok 10003 # ring membership passed -205: ok 10004 # correct SSSR count -205: ok 10005 # ring membership passed -205: ok 10006 # correct SSSR count -205: ok 10007 # ring membership passed -205: ok 10008 # correct SSSR count -205: ok 10009 # ring membership passed -205: ok 10010 # correct SSSR count -205: ok 10011 # ring membership passed -205: ok 10012 # correct SSSR count -205: ok 10013 # ring membership passed -205: ok 10014 # correct SSSR count -205: ok 10015 # ring membership passed -205: ok 10016 # correct SSSR count -205: ok 10017 # ring membership passed -205: ok 10018 # correct SSSR count -205: ok 10019 # ring membership passed -205: ok 10020 # correct SSSR count -205: ok 10021 # ring membership passed -205: ok 10022 # correct SSSR count -205: ok 10023 # ring membership passed -205: ok 10024 # correct SSSR count -205: ok 10025 # ring membership passed -205: ok 10026 # correct SSSR count -205: ok 10027 # ring membership passed -205: ok 10028 # correct SSSR count -205: ok 10029 # ring membership passed -205: ok 10030 # correct SSSR count -205: ok 10031 # ring membership passed -205: ok 10032 # correct SSSR count -205: ok 10033 # ring membership passed -205: ok 10034 # correct SSSR count -205: ok 10035 # ring membership passed -205: ok 10036 # correct ring bond data -205: ok 10037 # correct ring bond data -205: ok 10038 # correct ring bond data -205: ok 10039 # correct ring bond data -205: ok 10040 # correct ring bond data -205: ok 10041 # correct ring bond data -205: ok 10042 # correct ring bond data -205: ok 10043 # correct ring bond data -205: ok 10044 # correct ring bond data -205: ok 10045 # correct ring bond data -205: ok 10046 # correct ring bond data -205: ok 10047 # correct ring bond data -205: ok 10048 # correct ring bond data -205: ok 10049 # correct ring bond data -205: ok 10050 # correct ring bond data -205: ok 10051 # correct ring bond data -205: ok 10052 # correct ring bond data -205: ok 10053 # correct ring bond data -205: ok 10054 # correct ring bond data -205: ok 10055 # correct ring bond data -205: ok 10056 # correct ring bond data -205: ok 10057 # correct ring bond data -205: ok 10058 # correct ring bond data -205: ok 10059 # correct ring bond data -205: ok 10060 # correct ring bond data -205: ok 10061 # correct ring bond data -205: ok 10062 # correct ring bond data -205: ok 10063 # correct ring bond data -205: ok 10064 # correct ring bond data -205: ok 10065 # correct ring bond data -205: ok 10066 # correct ring bond data -205: ok 10067 # SSSR size matches reference -205: ok 10068 # correct SSSR count -205: ok 10069 # ring membership passed -205: ok 10070 # correct SSSR count -205: ok 10071 # ring membership passed -205: ok 10072 # correct SSSR count -205: ok 10073 # ring membership passed -205: ok 10074 # correct SSSR count -205: ok 10075 # ring membership passed -205: ok 10076 # correct SSSR count -205: ok 10077 # ring membership passed -205: ok 10078 # correct SSSR count -205: ok 10079 # ring membership passed -205: ok 10080 # correct SSSR count -205: ok 10081 # ring membership passed -205: ok 10082 # correct SSSR count -205: ok 10083 # ring membership passed -205: ok 10084 # correct SSSR count -205: ok 10085 # ring membership passed -205: ok 10086 # correct SSSR count -205: ok 10087 # ring membership passed -205: ok 10088 # correct SSSR count -205: ok 10089 # ring membership passed -205: ok 10090 # correct SSSR count -205: ok 10091 # ring membership passed -205: ok 10092 # correct SSSR count -205: ok 10093 # ring membership passed -205: ok 10094 # correct SSSR count -205: ok 10095 # ring membership passed -205: ok 10096 # correct SSSR count -205: ok 10097 # ring membership passed -205: ok 10098 # correct SSSR count -205: ok 10099 # ring membership passed -205: ok 10100 # correct SSSR count -205: ok 10101 # ring membership passed -205: ok 10102 # correct SSSR count -205: ok 10103 # ring membership passed -205: ok 10104 # correct SSSR count -205: ok 10105 # ring membership passed -205: ok 10106 # correct SSSR count -205: ok 10107 # ring membership passed -205: ok 10108 # correct SSSR count -205: ok 10109 # ring membership passed -205: ok 10110 # correct SSSR count -205: ok 10111 # ring membership passed -205: ok 10112 # correct SSSR count -205: ok 10113 # ring membership passed -205: ok 10114 # correct SSSR count -205: ok 10115 # ring membership passed -205: ok 10116 # correct SSSR count -205: ok 10117 # ring membership passed -205: ok 10118 # correct SSSR count -205: ok 10119 # ring membership passed -205: ok 10120 # correct SSSR count -205: ok 10121 # ring membership passed -205: ok 10122 # correct SSSR count -205: ok 10123 # ring membership passed -205: ok 10124 # correct ring bond data -205: ok 10125 # correct ring bond data -205: ok 10126 # correct ring bond data -205: ok 10127 # correct ring bond data -205: ok 10128 # correct ring bond data -205: ok 10129 # correct ring bond data -205: ok 10130 # correct ring bond data -205: ok 10131 # correct ring bond data -205: ok 10132 # correct ring bond data -205: ok 10133 # correct ring bond data -205: ok 10134 # SSSR size matches reference -205: ok 10135 # correct SSSR count -205: ok 10136 # ring membership passed -205: ok 10137 # correct SSSR count -205: ok 10138 # ring membership passed -205: ok 10139 # correct SSSR count -205: ok 10140 # ring membership passed -205: ok 10141 # correct SSSR count -205: ok 10142 # ring membership passed -205: ok 10143 # correct SSSR count -205: ok 10144 # ring membership passed -205: ok 10145 # correct SSSR count -205: ok 10146 # ring membership passed -205: ok 10147 # correct SSSR count -205: ok 10148 # ring membership passed -205: ok 10149 # correct SSSR count -205: ok 10150 # ring membership passed -205: ok 10151 # correct SSSR count -205: ok 10152 # ring membership passed -205: ok 10153 # correct SSSR count -205: ok 10154 # ring membership passed -205: ok 10155 # correct ring bond data -205: ok 10156 # correct ring bond data -205: ok 10157 # correct ring bond data -205: ok 10158 # correct ring bond data -205: ok 10159 # correct ring bond data -205: ok 10160 # correct ring bond data -205: ok 10161 # correct ring bond data -205: ok 10162 # correct ring bond data -205: ok 10163 # correct ring bond data -205: ok 10164 # correct ring bond data -205: ok 10165 # correct ring bond data -205: ok 10166 # correct ring bond data -205: ok 10167 # correct ring bond data -205: ok 10168 # correct ring bond data -205: ok 10169 # correct ring bond data -205: ok 10170 # correct ring bond data -205: ok 10171 # correct ring bond data -205: ok 10172 # correct ring bond data -205: ok 10173 # correct ring bond data -205: ok 10174 # correct ring bond data -205: ok 10175 # SSSR size matches reference -205: ok 10176 # correct SSSR count -205: ok 10177 # ring membership passed -205: ok 10178 # correct SSSR count -205: ok 10179 # ring membership passed -205: ok 10180 # correct SSSR count -205: ok 10181 # ring membership passed -205: ok 10182 # correct SSSR count -205: ok 10183 # ring membership passed -205: ok 10184 # correct SSSR count -205: ok 10185 # ring membership passed -205: ok 10186 # correct SSSR count -205: ok 10187 # ring membership passed -205: ok 10188 # correct SSSR count -205: ok 10189 # ring membership passed -205: ok 10190 # correct SSSR count -205: ok 10191 # ring membership passed -205: ok 10192 # correct SSSR count -205: ok 10193 # ring membership passed -205: ok 10194 # correct SSSR count -205: ok 10195 # ring membership passed -205: ok 10196 # correct SSSR count -205: ok 10197 # ring membership passed -205: ok 10198 # correct SSSR count -205: ok 10199 # ring membership passed -205: ok 10200 # correct SSSR count -205: ok 10201 # ring membership passed -205: ok 10202 # correct SSSR count -205: ok 10203 # ring membership passed -205: ok 10204 # correct SSSR count -205: ok 10205 # ring membership passed -205: ok 10206 # correct SSSR count -205: ok 10207 # ring membership passed -205: ok 10208 # correct SSSR count -205: ok 10209 # ring membership passed -205: ok 10210 # correct SSSR count -205: ok 10211 # ring membership passed -205: ok 10212 # correct SSSR count -205: ok 10213 # ring membership passed -205: ok 10214 # correct SSSR count -205: ok 10215 # ring membership passed -205: ok 10216 # correct ring bond data -205: ok 10217 # correct ring bond data -205: ok 10218 # correct ring bond data -205: ok 10219 # correct ring bond data -205: ok 10220 # correct ring bond data -205: ok 10221 # correct ring bond data -205: ok 10222 # correct ring bond data -205: ok 10223 # correct ring bond data -205: ok 10224 # correct ring bond data -205: ok 10225 # correct ring bond data -205: ok 10226 # correct ring bond data -205: ok 10227 # correct ring bond data -205: ok 10228 # correct ring bond data -205: ok 10229 # correct ring bond data -205: ok 10230 # correct ring bond data -205: ok 10231 # correct ring bond data -205: ok 10232 # correct ring bond data -205: ok 10233 # correct ring bond data -205: ok 10234 # correct ring bond data -205: ok 10235 # correct ring bond data -205: ok 10236 # correct ring bond data -205: ok 10237 # correct ring bond data -205: ok 10238 # correct ring bond data -205: ok 10239 # correct ring bond data -205: ok 10240 # correct ring bond data -205: ok 10241 # correct ring bond data -205: ok 10242 # correct ring bond data -205: ok 10243 # correct ring bond data -205: ok 10244 # correct ring bond data -205: ok 10245 # SSSR size matches reference -205: ok 10246 # correct SSSR count -205: ok 10247 # ring membership passed -205: ok 10248 # correct SSSR count -205: ok 10249 # ring membership passed -205: ok 10250 # correct SSSR count -205: ok 10251 # ring membership passed -205: ok 10252 # correct SSSR count -205: ok 10253 # ring membership passed -205: ok 10254 # correct SSSR count -205: ok 10255 # ring membership passed -205: ok 10256 # correct SSSR count -205: ok 10257 # ring membership passed -205: ok 10258 # correct SSSR count -205: ok 10259 # ring membership passed -205: ok 10260 # correct SSSR count -205: ok 10261 # ring membership passed -205: ok 10262 # correct SSSR count -205: ok 10263 # ring membership passed -205: ok 10264 # correct SSSR count -205: ok 10265 # ring membership passed -205: ok 10266 # correct SSSR count -205: ok 10267 # ring membership passed -205: ok 10268 # correct SSSR count -205: ok 10269 # ring membership passed -205: ok 10270 # correct SSSR count -205: ok 10271 # ring membership passed -205: ok 10272 # correct SSSR count -205: ok 10273 # ring membership passed -205: ok 10274 # correct SSSR count -205: ok 10275 # ring membership passed -205: ok 10276 # correct SSSR count -205: ok 10277 # ring membership passed -205: ok 10278 # correct SSSR count -205: ok 10279 # ring membership passed -205: ok 10280 # correct SSSR count -205: ok 10281 # ring membership passed -205: ok 10282 # correct SSSR count -205: ok 10283 # ring membership passed -205: ok 10284 # correct SSSR count -205: ok 10285 # ring membership passed -205: ok 10286 # correct SSSR count -205: ok 10287 # ring membership passed -205: ok 10288 # correct SSSR count -205: ok 10289 # ring membership passed -205: ok 10290 # correct SSSR count -205: ok 10291 # ring membership passed -205: ok 10292 # correct SSSR count -205: ok 10293 # ring membership passed -205: ok 10294 # correct SSSR count -205: ok 10295 # ring membership passed -205: ok 10296 # correct SSSR count -205: ok 10297 # ring membership passed -205: ok 10298 # correct ring bond data -205: ok 10299 # correct ring bond data -205: ok 10300 # correct ring bond data -205: ok 10301 # correct ring bond data -205: ok 10302 # correct ring bond data -205: ok 10303 # correct ring bond data -205: ok 10304 # correct ring bond data -205: ok 10305 # correct ring bond data -205: ok 10306 # correct ring bond data -205: ok 10307 # correct ring bond data -205: ok 10308 # correct ring bond data -205: ok 10309 # correct ring bond data -205: ok 10310 # correct ring bond data -205: ok 10311 # correct ring bond data -205: ok 10312 # correct ring bond data -205: ok 10313 # correct ring bond data -205: ok 10314 # SSSR size matches reference -205: ok 10315 # correct SSSR count -205: ok 10316 # ring membership passed -205: ok 10317 # correct SSSR count -205: ok 10318 # ring membership passed -205: ok 10319 # correct SSSR count -205: ok 10320 # ring membership passed -205: ok 10321 # correct SSSR count -205: ok 10322 # ring membership passed -205: ok 10323 # correct SSSR count -205: ok 10324 # ring membership passed -205: ok 10325 # correct SSSR count -205: ok 10326 # ring membership passed -205: ok 10327 # correct SSSR count -205: ok 10328 # ring membership passed -205: ok 10329 # correct SSSR count -205: ok 10330 # ring membership passed -205: ok 10331 # correct SSSR count -205: ok 10332 # ring membership passed -205: ok 10333 # correct SSSR count -205: ok 10334 # ring membership passed -205: ok 10335 # correct SSSR count -205: ok 10336 # ring membership passed -205: ok 10337 # correct SSSR count -205: ok 10338 # ring membership passed -205: ok 10339 # correct SSSR count -205: ok 10340 # ring membership passed -205: ok 10341 # correct SSSR count -205: ok 10342 # ring membership passed -205: ok 10343 # correct SSSR count -205: ok 10344 # ring membership passed -205: ok 10345 # correct ring bond data -205: ok 10346 # correct ring bond data -205: ok 10347 # correct ring bond data -205: ok 10348 # correct ring bond data -205: ok 10349 # correct ring bond data -205: ok 10350 # correct ring bond data -205: ok 10351 # correct ring bond data -205: ok 10352 # correct ring bond data -205: ok 10353 # correct ring bond data -205: ok 10354 # correct ring bond data -205: ok 10355 # correct ring bond data -205: ok 10356 # correct ring bond data -205: ok 10357 # correct ring bond data -205: ok 10358 # correct ring bond data -205: ok 10359 # correct ring bond data -205: ok 10360 # correct ring bond data -205: ok 10361 # correct ring bond data -205: ok 10362 # correct ring bond data -205: ok 10363 # correct ring bond data -205: ok 10364 # correct ring bond data -205: ok 10365 # correct ring bond data -205: ok 10366 # SSSR size matches reference -205: ok 10367 # correct SSSR count -205: ok 10368 # ring membership passed -205: ok 10369 # correct SSSR count -205: ok 10370 # ring membership passed -205: ok 10371 # correct SSSR count -205: ok 10372 # ring membership passed -205: ok 10373 # correct SSSR count -205: ok 10374 # ring membership passed -205: ok 10375 # correct SSSR count -205: ok 10376 # ring membership passed -205: ok 10377 # correct SSSR count -205: ok 10378 # ring membership passed -205: ok 10379 # correct SSSR count -205: ok 10380 # ring membership passed -205: ok 10381 # correct SSSR count -205: ok 10382 # ring membership passed -205: ok 10383 # correct SSSR count -205: ok 10384 # ring membership passed -205: ok 10385 # correct SSSR count -205: ok 10386 # ring membership passed -205: ok 10387 # correct SSSR count -205: ok 10388 # ring membership passed -205: ok 10389 # correct SSSR count -205: ok 10390 # ring membership passed -205: ok 10391 # correct SSSR count -205: ok 10392 # ring membership passed -205: ok 10393 # correct SSSR count -205: ok 10394 # ring membership passed -205: ok 10395 # correct SSSR count -205: ok 10396 # ring membership passed -205: ok 10397 # correct SSSR count -205: ok 10398 # ring membership passed -205: ok 10399 # correct SSSR count -205: ok 10400 # ring membership passed -205: ok 10401 # correct SSSR count -205: ok 10402 # ring membership passed -205: ok 10403 # correct SSSR count -205: ok 10404 # ring membership passed -205: ok 10405 # correct SSSR count -205: ok 10406 # ring membership passed -205: ok 10407 # correct ring bond data -205: ok 10408 # correct ring bond data -205: ok 10409 # correct ring bond data -205: ok 10410 # correct ring bond data -205: ok 10411 # correct ring bond data -205: ok 10412 # correct ring bond data -205: ok 10413 # correct ring bond data -205: ok 10414 # correct ring bond data -205: ok 10415 # correct ring bond data -205: ok 10416 # correct ring bond data -205: ok 10417 # correct ring bond data -205: ok 10418 # correct ring bond data -205: ok 10419 # correct ring bond data -205: ok 10420 # correct ring bond data -205: ok 10421 # correct ring bond data -205: ok 10422 # correct ring bond data -205: ok 10423 # correct ring bond data -205: ok 10424 # correct ring bond data -205: ok 10425 # correct ring bond data -205: ok 10426 # correct ring bond data -205: ok 10427 # correct ring bond data -205: ok 10428 # correct ring bond data -205: ok 10429 # correct ring bond data -205: ok 10430 # correct ring bond data -205: ok 10431 # correct ring bond data -205: ok 10432 # correct ring bond data -205: ok 10433 # correct ring bond data -205: ok 10434 # correct ring bond data -205: ok 10435 # SSSR size matches reference -205: ok 10436 # correct SSSR count -205: ok 10437 # ring membership passed -205: ok 10438 # correct SSSR count -205: ok 10439 # ring membership passed -205: ok 10440 # correct SSSR count -205: ok 10441 # ring membership passed -205: ok 10442 # correct SSSR count -205: ok 10443 # ring membership passed -205: ok 10444 # correct SSSR count -205: ok 10445 # ring membership passed -205: ok 10446 # correct SSSR count -205: ok 10447 # ring membership passed -205: ok 10448 # correct SSSR count -205: ok 10449 # ring membership passed -205: ok 10450 # correct SSSR count -205: ok 10451 # ring membership passed -205: ok 10452 # correct SSSR count -205: ok 10453 # ring membership passed -205: ok 10454 # correct SSSR count -205: ok 10455 # ring membership passed -205: ok 10456 # correct SSSR count -205: ok 10457 # ring membership passed -205: ok 10458 # correct SSSR count -205: ok 10459 # ring membership passed -205: ok 10460 # correct SSSR count -205: ok 10461 # ring membership passed -205: ok 10462 # correct SSSR count -205: ok 10463 # ring membership passed -205: ok 10464 # correct SSSR count -205: ok 10465 # ring membership passed -205: ok 10466 # correct SSSR count -205: ok 10467 # ring membership passed -205: ok 10468 # correct SSSR count -205: ok 10469 # ring membership passed -205: ok 10470 # correct SSSR count -205: ok 10471 # ring membership passed -205: ok 10472 # correct SSSR count -205: ok 10473 # ring membership passed -205: ok 10474 # correct SSSR count -205: ok 10475 # ring membership passed -205: ok 10476 # correct SSSR count -205: ok 10477 # ring membership passed -205: ok 10478 # correct SSSR count -205: ok 10479 # ring membership passed -205: ok 10480 # correct SSSR count -205: ok 10481 # ring membership passed -205: ok 10482 # correct SSSR count -205: ok 10483 # ring membership passed -205: ok 10484 # correct SSSR count -205: ok 10485 # ring membership passed -205: ok 10486 # correct SSSR count -205: ok 10487 # ring membership passed -205: ok 10488 # correct SSSR count -205: ok 10489 # ring membership passed -205: ok 10490 # correct ring bond data -205: ok 10491 # correct ring bond data -205: ok 10492 # correct ring bond data -205: ok 10493 # correct ring bond data -205: ok 10494 # correct ring bond data -205: ok 10495 # correct ring bond data -205: ok 10496 # correct ring bond data -205: ok 10497 # correct ring bond data -205: ok 10498 # correct ring bond data -205: ok 10499 # correct ring bond data -205: ok 10500 # correct ring bond data -205: ok 10501 # correct ring bond data -205: ok 10502 # correct ring bond data -205: ok 10503 # correct ring bond data -205: ok 10504 # correct ring bond data -205: ok 10505 # correct ring bond data -205: ok 10506 # correct ring bond data -205: ok 10507 # correct ring bond data -205: ok 10508 # correct ring bond data -205: ok 10509 # SSSR size matches reference -205: ok 10510 # correct SSSR count -205: ok 10511 # ring membership passed -205: ok 10512 # correct SSSR count -205: ok 10513 # ring membership passed -205: ok 10514 # correct SSSR count -205: ok 10515 # ring membership passed -205: ok 10516 # correct SSSR count -205: ok 10517 # ring membership passed -205: ok 10518 # correct SSSR count -205: ok 10519 # ring membership passed -205: ok 10520 # correct SSSR count -205: ok 10521 # ring membership passed -205: ok 10522 # correct SSSR count -205: ok 10523 # ring membership passed -205: ok 10524 # correct SSSR count -205: ok 10525 # ring membership passed -205: ok 10526 # correct SSSR count -205: ok 10527 # ring membership passed -205: ok 10528 # correct SSSR count -205: ok 10529 # ring membership passed -205: ok 10530 # correct SSSR count -205: ok 10531 # ring membership passed -205: ok 10532 # correct SSSR count -205: ok 10533 # ring membership passed -205: ok 10534 # correct SSSR count -205: ok 10535 # ring membership passed -205: ok 10536 # correct SSSR count -205: ok 10537 # ring membership passed -205: ok 10538 # correct SSSR count -205: ok 10539 # ring membership passed -205: ok 10540 # correct SSSR count -205: ok 10541 # ring membership passed -205: ok 10542 # correct SSSR count -205: ok 10543 # ring membership passed -205: ok 10544 # correct SSSR count -205: ok 10545 # ring membership passed -205: ok 10546 # correct ring bond data -205: ok 10547 # correct ring bond data -205: ok 10548 # correct ring bond data -205: ok 10549 # correct ring bond data -205: ok 10550 # correct ring bond data -205: ok 10551 # correct ring bond data -205: ok 10552 # correct ring bond data -205: ok 10553 # correct ring bond data -205: ok 10554 # correct ring bond data -205: ok 10555 # correct ring bond data -205: ok 10556 # correct ring bond data -205: ok 10557 # correct ring bond data -205: ok 10558 # correct ring bond data -205: ok 10559 # correct ring bond data -205: ok 10560 # correct ring bond data -205: ok 10561 # correct ring bond data -205: ok 10562 # correct ring bond data -205: ok 10563 # correct ring bond data -205: ok 10564 # correct ring bond data -205: ok 10565 # correct ring bond data -205: ok 10566 # correct ring bond data -205: ok 10567 # correct ring bond data -205: ok 10568 # correct ring bond data -205: ok 10569 # correct ring bond data -205: ok 10570 # correct ring bond data -205: ok 10571 # SSSR size matches reference -205: ok 10572 # correct SSSR count -205: ok 10573 # ring membership passed -205: ok 10574 # correct SSSR count -205: ok 10575 # ring membership passed -205: ok 10576 # correct SSSR count -205: ok 10577 # ring membership passed -205: ok 10578 # correct SSSR count -205: ok 10579 # ring membership passed -205: ok 10580 # correct SSSR count -205: ok 10581 # ring membership passed -205: ok 10582 # correct SSSR count -205: ok 10583 # ring membership passed -205: ok 10584 # correct SSSR count -205: ok 10585 # ring membership passed -205: ok 10586 # correct SSSR count -205: ok 10587 # ring membership passed -205: ok 10588 # correct SSSR count -205: ok 10589 # ring membership passed -205: ok 10590 # correct SSSR count -205: ok 10591 # ring membership passed -205: ok 10592 # correct SSSR count -205: ok 10593 # ring membership passed -205: ok 10594 # correct SSSR count -205: ok 10595 # ring membership passed -205: ok 10596 # correct SSSR count -205: ok 10597 # ring membership passed -205: ok 10598 # correct SSSR count -205: ok 10599 # ring membership passed -205: ok 10600 # correct SSSR count -205: ok 10601 # ring membership passed -205: ok 10602 # correct SSSR count -205: ok 10603 # ring membership passed -205: ok 10604 # correct SSSR count -205: ok 10605 # ring membership passed -205: ok 10606 # correct SSSR count -205: ok 10607 # ring membership passed -205: ok 10608 # correct SSSR count -205: ok 10609 # ring membership passed -205: ok 10610 # correct SSSR count -205: ok 10611 # ring membership passed -205: ok 10612 # correct SSSR count -205: ok 10613 # ring membership passed -205: ok 10614 # correct SSSR count -205: ok 10615 # ring membership passed -205: ok 10616 # correct SSSR count -205: ok 10617 # ring membership passed -205: ok 10618 # correct ring bond data -205: ok 10619 # correct ring bond data -205: ok 10620 # correct ring bond data -205: ok 10621 # correct ring bond data -205: ok 10622 # correct ring bond data -205: ok 10623 # correct ring bond data -205: ok 10624 # correct ring bond data -205: ok 10625 # correct ring bond data -205: ok 10626 # correct ring bond data -205: ok 10627 # correct ring bond data -205: ok 10628 # correct ring bond data -205: ok 10629 # correct ring bond data -205: ok 10630 # correct ring bond data -205: ok 10631 # correct ring bond data -205: ok 10632 # correct ring bond data -205: ok 10633 # correct ring bond data -205: ok 10634 # correct ring bond data -205: ok 10635 # correct ring bond data -205: ok 10636 # correct ring bond data -205: ok 10637 # correct ring bond data -205: ok 10638 # correct ring bond data -205: ok 10639 # correct ring bond data -205: ok 10640 # correct ring bond data -205: ok 10641 # correct ring bond data -205: ok 10642 # SSSR size matches reference -205: ok 10643 # correct SSSR count -205: ok 10644 # ring membership passed -205: ok 10645 # correct SSSR count -205: ok 10646 # ring membership passed -205: ok 10647 # correct SSSR count -205: ok 10648 # ring membership passed -205: ok 10649 # correct SSSR count -205: ok 10650 # ring membership passed -205: ok 10651 # correct SSSR count -205: ok 10652 # ring membership passed -205: ok 10653 # correct SSSR count -205: ok 10654 # ring membership passed -205: ok 10655 # correct SSSR count -205: ok 10656 # ring membership passed -205: ok 10657 # correct SSSR count -205: ok 10658 # ring membership passed -205: ok 10659 # correct SSSR count -205: ok 10660 # ring membership passed -205: ok 10661 # correct SSSR count -205: ok 10662 # ring membership passed -205: ok 10663 # correct SSSR count -205: ok 10664 # ring membership passed -205: ok 10665 # correct SSSR count -205: ok 10666 # ring membership passed -205: ok 10667 # correct SSSR count -205: ok 10668 # ring membership passed -205: ok 10669 # correct SSSR count -205: ok 10670 # ring membership passed -205: ok 10671 # correct SSSR count -205: ok 10672 # ring membership passed -205: ok 10673 # correct SSSR count -205: ok 10674 # ring membership passed -205: ok 10675 # correct SSSR count -205: ok 10676 # ring membership passed -205: ok 10677 # correct SSSR count -205: ok 10678 # ring membership passed -205: ok 10679 # correct SSSR count -205: ok 10680 # ring membership passed -205: ok 10681 # correct SSSR count -205: ok 10682 # ring membership passed -205: ok 10683 # correct SSSR count -205: ok 10684 # ring membership passed -205: ok 10685 # correct SSSR count -205: ok 10686 # ring membership passed -205: ok 10687 # correct ring bond data -205: ok 10688 # correct ring bond data -205: ok 10689 # correct ring bond data -205: ok 10690 # correct ring bond data -205: ok 10691 # correct ring bond data -205: ok 10692 # correct ring bond data -205: ok 10693 # correct ring bond data -205: ok 10694 # correct ring bond data -205: ok 10695 # correct ring bond data -205: ok 10696 # correct ring bond data -205: ok 10697 # correct ring bond data -205: ok 10698 # correct ring bond data -205: ok 10699 # correct ring bond data -205: ok 10700 # correct ring bond data -205: ok 10701 # correct ring bond data -205: ok 10702 # correct ring bond data -205: ok 10703 # correct ring bond data -205: ok 10704 # correct ring bond data -205: ok 10705 # correct ring bond data -205: ok 10706 # SSSR size matches reference -205: ok 10707 # correct SSSR count -205: ok 10708 # ring membership passed -205: ok 10709 # correct SSSR count -205: ok 10710 # ring membership passed -205: ok 10711 # correct SSSR count -205: ok 10712 # ring membership passed -205: ok 10713 # correct SSSR count -205: ok 10714 # ring membership passed -205: ok 10715 # correct SSSR count -205: ok 10716 # ring membership passed -205: ok 10717 # correct SSSR count -205: ok 10718 # ring membership passed -205: ok 10719 # correct SSSR count -205: ok 10720 # ring membership passed -205: ok 10721 # correct SSSR count -205: ok 10722 # ring membership passed -205: ok 10723 # correct SSSR count -205: ok 10724 # ring membership passed -205: ok 10725 # correct SSSR count -205: ok 10726 # ring membership passed -205: ok 10727 # correct SSSR count -205: ok 10728 # ring membership passed -205: ok 10729 # correct SSSR count -205: ok 10730 # ring membership passed -205: ok 10731 # correct SSSR count -205: ok 10732 # ring membership passed -205: ok 10733 # correct SSSR count -205: ok 10734 # ring membership passed -205: ok 10735 # correct SSSR count -205: ok 10736 # ring membership passed -205: ok 10737 # correct SSSR count -205: ok 10738 # ring membership passed -205: ok 10739 # correct SSSR count -205: ok 10740 # ring membership passed -205: ok 10741 # correct SSSR count -205: ok 10742 # ring membership passed -205: ok 10743 # correct SSSR count -205: ok 10744 # ring membership passed -205: ok 10745 # correct ring bond data -205: ok 10746 # correct ring bond data -205: ok 10747 # correct ring bond data -205: ok 10748 # correct ring bond data -205: ok 10749 # correct ring bond data -205: ok 10750 # correct ring bond data -205: ok 10751 # correct ring bond data -205: ok 10752 # correct ring bond data -205: ok 10753 # correct ring bond data -205: ok 10754 # correct ring bond data -205: ok 10755 # correct ring bond data -205: ok 10756 # correct ring bond data -205: ok 10757 # correct ring bond data -205: ok 10758 # correct ring bond data -205: ok 10759 # correct ring bond data -205: ok 10760 # correct ring bond data -205: ok 10761 # SSSR size matches reference -205: ok 10762 # correct SSSR count -205: ok 10763 # ring membership passed -205: ok 10764 # correct SSSR count -205: ok 10765 # ring membership passed -205: ok 10766 # correct SSSR count -205: ok 10767 # ring membership passed -205: ok 10768 # correct SSSR count -205: ok 10769 # ring membership passed -205: ok 10770 # correct SSSR count -205: ok 10771 # ring membership passed -205: ok 10772 # correct SSSR count -205: ok 10773 # ring membership passed -205: ok 10774 # correct SSSR count -205: ok 10775 # ring membership passed -205: ok 10776 # correct SSSR count -205: ok 10777 # ring membership passed -205: ok 10778 # correct SSSR count -205: ok 10779 # ring membership passed -205: ok 10780 # correct SSSR count -205: ok 10781 # ring membership passed -205: ok 10782 # correct SSSR count -205: ok 10783 # ring membership passed -205: ok 10784 # correct SSSR count -205: ok 10785 # ring membership passed -205: ok 10786 # correct SSSR count -205: ok 10787 # ring membership passed -205: ok 10788 # correct SSSR count -205: ok 10789 # ring membership passed -205: ok 10790 # correct SSSR count -205: ok 10791 # ring membership passed -205: ok 10792 # correct ring bond data -205: ok 10793 # correct ring bond data -205: ok 10794 # correct ring bond data -205: ok 10795 # correct ring bond data -205: ok 10796 # correct ring bond data -205: ok 10797 # correct ring bond data -205: ok 10798 # correct ring bond data -205: ok 10799 # correct ring bond data -205: ok 10800 # correct ring bond data -205: ok 10801 # correct ring bond data -205: ok 10802 # correct ring bond data -205: ok 10803 # correct ring bond data -205: ok 10804 # correct ring bond data -205: ok 10805 # correct ring bond data -205: ok 10806 # correct ring bond data -205: ok 10807 # SSSR size matches reference -205: ok 10808 # correct SSSR count -205: ok 10809 # ring membership passed -205: ok 10810 # correct SSSR count -205: ok 10811 # ring membership passed -205: ok 10812 # correct SSSR count -205: ok 10813 # ring membership passed -205: ok 10814 # correct SSSR count -205: ok 10815 # ring membership passed -205: ok 10816 # correct SSSR count -205: ok 10817 # ring membership passed -205: ok 10818 # correct SSSR count -205: ok 10819 # ring membership passed -205: ok 10820 # correct SSSR count -205: ok 10821 # ring membership passed -205: ok 10822 # correct SSSR count -205: ok 10823 # ring membership passed -205: ok 10824 # correct SSSR count -205: ok 10825 # ring membership passed -205: ok 10826 # correct SSSR count -205: ok 10827 # ring membership passed -205: ok 10828 # correct SSSR count -205: ok 10829 # ring membership passed -205: ok 10830 # correct SSSR count -205: ok 10831 # ring membership passed -205: ok 10832 # correct SSSR count -205: ok 10833 # ring membership passed -205: ok 10834 # correct SSSR count -205: ok 10835 # ring membership passed -205: ok 10836 # correct ring bond data -205: ok 10837 # correct ring bond data -205: ok 10838 # correct ring bond data -205: ok 10839 # correct ring bond data -205: ok 10840 # correct ring bond data -205: ok 10841 # correct ring bond data -205: ok 10842 # correct ring bond data -205: ok 10843 # correct ring bond data -205: ok 10844 # correct ring bond data -205: ok 10845 # correct ring bond data -205: ok 10846 # correct ring bond data -205: ok 10847 # correct ring bond data -205: ok 10848 # correct ring bond data -205: ok 10849 # correct ring bond data -205: ok 10850 # correct ring bond data -205: ok 10851 # correct ring bond data -205: ok 10852 # SSSR size matches reference -205: ok 10853 # correct SSSR count -205: ok 10854 # ring membership passed -205: ok 10855 # correct SSSR count -205: ok 10856 # ring membership passed -205: ok 10857 # correct SSSR count -205: ok 10858 # ring membership passed -205: ok 10859 # correct SSSR count -205: ok 10860 # ring membership passed -205: ok 10861 # correct SSSR count -205: ok 10862 # ring membership passed -205: ok 10863 # correct SSSR count -205: ok 10864 # ring membership passed -205: ok 10865 # correct SSSR count -205: ok 10866 # ring membership passed -205: ok 10867 # correct SSSR count -205: ok 10868 # ring membership passed -205: ok 10869 # correct SSSR count -205: ok 10870 # ring membership passed -205: ok 10871 # correct SSSR count -205: ok 10872 # ring membership passed -205: ok 10873 # correct SSSR count -205: ok 10874 # ring membership passed -205: ok 10875 # correct SSSR count -205: ok 10876 # ring membership passed -205: ok 10877 # correct SSSR count -205: ok 10878 # ring membership passed -205: ok 10879 # correct SSSR count -205: ok 10880 # ring membership passed -205: ok 10881 # correct SSSR count -205: ok 10882 # ring membership passed -205: ok 10883 # correct ring bond data -205: ok 10884 # correct ring bond data -205: ok 10885 # correct ring bond data -205: ok 10886 # correct ring bond data -205: ok 10887 # correct ring bond data -205: ok 10888 # correct ring bond data -205: ok 10889 # correct ring bond data -205: ok 10890 # correct ring bond data -205: ok 10891 # correct ring bond data -205: ok 10892 # correct ring bond data -205: ok 10893 # correct ring bond data -205: ok 10894 # correct ring bond data -205: ok 10895 # correct ring bond data -205: ok 10896 # correct ring bond data -205: ok 10897 # correct ring bond data -205: ok 10898 # correct ring bond data -205: ok 10899 # correct ring bond data -205: ok 10900 # correct ring bond data -205: ok 10901 # SSSR size matches reference -205: ok 10902 # correct SSSR count -205: ok 10903 # ring membership passed -205: ok 10904 # correct SSSR count -205: ok 10905 # ring membership passed -205: ok 10906 # correct SSSR count -205: ok 10907 # ring membership passed -205: ok 10908 # correct SSSR count -205: ok 10909 # ring membership passed -205: ok 10910 # correct SSSR count -205: ok 10911 # ring membership passed -205: ok 10912 # correct SSSR count -205: ok 10913 # ring membership passed -205: ok 10914 # correct SSSR count -205: ok 10915 # ring membership passed -205: ok 10916 # correct SSSR count -205: ok 10917 # ring membership passed -205: ok 10918 # correct SSSR count -205: ok 10919 # ring membership passed -205: ok 10920 # correct SSSR count -205: ok 10921 # ring membership passed -205: ok 10922 # correct SSSR count -205: ok 10923 # ring membership passed -205: ok 10924 # correct SSSR count -205: ok 10925 # ring membership passed -205: ok 10926 # correct SSSR count -205: ok 10927 # ring membership passed -205: ok 10928 # correct SSSR count -205: ok 10929 # ring membership passed -205: ok 10930 # correct SSSR count -205: ok 10931 # ring membership passed -205: ok 10932 # correct SSSR count -205: ok 10933 # ring membership passed -205: ok 10934 # correct SSSR count -205: ok 10935 # ring membership passed -205: ok 10936 # correct ring bond data -205: ok 10937 # correct ring bond data -205: ok 10938 # correct ring bond data -205: ok 10939 # correct ring bond data -205: ok 10940 # correct ring bond data -205: ok 10941 # correct ring bond data -205: ok 10942 # correct ring bond data -205: ok 10943 # correct ring bond data -205: ok 10944 # correct ring bond data -205: ok 10945 # correct ring bond data -205: ok 10946 # correct ring bond data -205: ok 10947 # correct ring bond data -205: ok 10948 # correct ring bond data -205: ok 10949 # correct ring bond data -205: ok 10950 # correct ring bond data -205: ok 10951 # correct ring bond data -205: ok 10952 # correct ring bond data -205: ok 10953 # correct ring bond data -205: ok 10954 # correct ring bond data -205: ok 10955 # correct ring bond data -205: ok 10956 # correct ring bond data -205: ok 10957 # correct ring bond data -205: ok 10958 # correct ring bond data -205: ok 10959 # correct ring bond data -205: ok 10960 # correct ring bond data -205: ok 10961 # correct ring bond data -205: ok 10962 # correct ring bond data -205: ok 10963 # correct ring bond data -205: ok 10964 # correct ring bond data -205: ok 10965 # correct ring bond data -205: ok 10966 # correct ring bond data -205: ok 10967 # correct ring bond data -205: ok 10968 # correct ring bond data -205: ok 10969 # correct ring bond data -205: ok 10970 # correct ring bond data -205: ok 10971 # correct ring bond data -205: ok 10972 # correct ring bond data -205: ok 10973 # correct ring bond data -205: ok 10974 # SSSR size matches reference -205: ok 10975 # correct SSSR count -205: ok 10976 # ring membership passed -205: ok 10977 # correct SSSR count -205: ok 10978 # ring membership passed -205: ok 10979 # correct SSSR count -205: ok 10980 # ring membership passed -205: ok 10981 # correct SSSR count -205: ok 10982 # ring membership passed -205: ok 10983 # correct SSSR count -205: ok 10984 # ring membership passed -205: ok 10985 # correct SSSR count -205: ok 10986 # ring membership passed -205: ok 10987 # correct SSSR count -205: ok 10988 # ring membership passed -205: ok 10989 # correct SSSR count -205: ok 10990 # ring membership passed -205: ok 10991 # correct SSSR count -205: ok 10992 # ring membership passed -205: ok 10993 # correct SSSR count -205: ok 10994 # ring membership passed -205: ok 10995 # correct SSSR count -205: ok 10996 # ring membership passed -205: ok 10997 # correct SSSR count -205: ok 10998 # ring membership passed -205: ok 10999 # correct SSSR count -205: ok 11000 # ring membership passed -205: ok 11001 # correct SSSR count -205: ok 11002 # ring membership passed -205: ok 11003 # correct SSSR count -205: ok 11004 # ring membership passed -205: ok 11005 # correct SSSR count -205: ok 11006 # ring membership passed -205: ok 11007 # correct SSSR count -205: ok 11008 # ring membership passed -205: ok 11009 # correct SSSR count -205: ok 11010 # ring membership passed -205: ok 11011 # correct SSSR count -205: ok 11012 # ring membership passed -205: ok 11013 # correct SSSR count -205: ok 11014 # ring membership passed -205: ok 11015 # correct SSSR count -205: ok 11016 # ring membership passed -205: ok 11017 # correct SSSR count -205: ok 11018 # ring membership passed -205: ok 11019 # correct SSSR count -205: ok 11020 # ring membership passed -205: ok 11021 # correct SSSR count -205: ok 11022 # ring membership passed -205: ok 11023 # correct SSSR count -205: ok 11024 # ring membership passed -205: ok 11025 # correct SSSR count -205: ok 11026 # ring membership passed -205: ok 11027 # correct SSSR count -205: ok 11028 # ring membership passed -205: ok 11029 # correct SSSR count -205: ok 11030 # ring membership passed -205: ok 11031 # correct SSSR count -205: ok 11032 # ring membership passed -205: ok 11033 # correct SSSR count -205: ok 11034 # ring membership passed -205: ok 11035 # correct SSSR count -205: ok 11036 # ring membership passed -205: ok 11037 # correct SSSR count -205: ok 11038 # ring membership passed -205: ok 11039 # correct SSSR count -205: ok 11040 # ring membership passed -205: ok 11041 # correct SSSR count -205: ok 11042 # ring membership passed -205: ok 11043 # correct SSSR count -205: ok 11044 # ring membership passed -205: ok 11045 # correct SSSR count -205: ok 11046 # ring membership passed -205: ok 11047 # correct ring bond data -205: ok 11048 # correct ring bond data -205: ok 11049 # correct ring bond data -205: ok 11050 # correct ring bond data -205: ok 11051 # correct ring bond data -205: ok 11052 # correct ring bond data -205: ok 11053 # correct ring bond data -205: ok 11054 # correct ring bond data -205: ok 11055 # correct ring bond data -205: ok 11056 # correct ring bond data -205: ok 11057 # correct ring bond data -205: ok 11058 # correct ring bond data -205: ok 11059 # correct ring bond data -205: ok 11060 # correct ring bond data -205: ok 11061 # correct ring bond data -205: ok 11062 # SSSR size matches reference -205: ok 11063 # correct SSSR count -205: ok 11064 # ring membership passed -205: ok 11065 # correct SSSR count -205: ok 11066 # ring membership passed -205: ok 11067 # correct SSSR count -205: ok 11068 # ring membership passed -205: ok 11069 # correct SSSR count -205: ok 11070 # ring membership passed -205: ok 11071 # correct SSSR count -205: ok 11072 # ring membership passed -205: ok 11073 # correct SSSR count -205: ok 11074 # ring membership passed -205: ok 11075 # correct SSSR count -205: ok 11076 # ring membership passed -205: ok 11077 # correct SSSR count -205: ok 11078 # ring membership passed -205: ok 11079 # correct SSSR count -205: ok 11080 # ring membership passed -205: ok 11081 # correct SSSR count -205: ok 11082 # ring membership passed -205: ok 11083 # correct SSSR count -205: ok 11084 # ring membership passed -205: ok 11085 # correct SSSR count -205: ok 11086 # ring membership passed -205: ok 11087 # correct SSSR count -205: ok 11088 # ring membership passed -205: ok 11089 # correct SSSR count -205: ok 11090 # ring membership passed -205: ok 11091 # correct ring bond data -205: ok 11092 # correct ring bond data -205: ok 11093 # correct ring bond data -205: ok 11094 # correct ring bond data -205: ok 11095 # correct ring bond data -205: ok 11096 # correct ring bond data -205: ok 11097 # correct ring bond data -205: ok 11098 # correct ring bond data -205: ok 11099 # correct ring bond data -205: ok 11100 # correct ring bond data -205: ok 11101 # correct ring bond data -205: ok 11102 # correct ring bond data -205: ok 11103 # correct ring bond data -205: ok 11104 # correct ring bond data -205: ok 11105 # correct ring bond data -205: ok 11106 # correct ring bond data -205: ok 11107 # correct ring bond data -205: ok 11108 # correct ring bond data -205: ok 11109 # correct ring bond data -205: ok 11110 # correct ring bond data -205: ok 11111 # correct ring bond data -205: ok 11112 # correct ring bond data -205: ok 11113 # correct ring bond data -205: ok 11114 # correct ring bond data -205: ok 11115 # correct ring bond data -205: ok 11116 # SSSR size matches reference -205: ok 11117 # correct SSSR count -205: ok 11118 # ring membership passed -205: ok 11119 # correct SSSR count -205: ok 11120 # ring membership passed -205: ok 11121 # correct SSSR count -205: ok 11122 # ring membership passed -205: ok 11123 # correct SSSR count -205: ok 11124 # ring membership passed -205: ok 11125 # correct SSSR count -205: ok 11126 # ring membership passed -205: ok 11127 # correct SSSR count -205: ok 11128 # ring membership passed -205: ok 11129 # correct SSSR count -205: ok 11130 # ring membership passed -205: ok 11131 # correct SSSR count -205: ok 11132 # ring membership passed -205: ok 11133 # correct SSSR count -205: ok 11134 # ring membership passed -205: ok 11135 # correct SSSR count -205: ok 11136 # ring membership passed -205: ok 11137 # correct SSSR count -205: ok 11138 # ring membership passed -205: ok 11139 # correct SSSR count -205: ok 11140 # ring membership passed -205: ok 11141 # correct SSSR count -205: ok 11142 # ring membership passed -205: ok 11143 # correct SSSR count -205: ok 11144 # ring membership passed -205: ok 11145 # correct SSSR count -205: ok 11146 # ring membership passed -205: ok 11147 # correct SSSR count -205: ok 11148 # ring membership passed -205: ok 11149 # correct SSSR count -205: ok 11150 # ring membership passed -205: ok 11151 # correct SSSR count -205: ok 11152 # ring membership passed -205: ok 11153 # correct SSSR count -205: ok 11154 # ring membership passed -205: ok 11155 # correct SSSR count -205: ok 11156 # ring membership passed -205: ok 11157 # correct SSSR count -205: ok 11158 # ring membership passed -205: ok 11159 # correct SSSR count -205: ok 11160 # ring membership passed -205: ok 11161 # correct SSSR count -205: ok 11162 # ring membership passed -205: ok 11163 # correct ring bond data -205: ok 11164 # correct ring bond data -205: ok 11165 # correct ring bond data -205: ok 11166 # correct ring bond data -205: ok 11167 # correct ring bond data -205: ok 11168 # correct ring bond data -205: ok 11169 # correct ring bond data -205: ok 11170 # correct ring bond data -205: ok 11171 # correct ring bond data -205: ok 11172 # correct ring bond data -205: ok 11173 # correct ring bond data -205: ok 11174 # correct ring bond data -205: ok 11175 # correct ring bond data -205: ok 11176 # correct ring bond data -205: ok 11177 # correct ring bond data -205: ok 11178 # correct ring bond data -205: ok 11179 # correct ring bond data -205: ok 11180 # correct ring bond data -205: ok 11181 # correct ring bond data -205: ok 11182 # correct ring bond data -205: ok 11183 # SSSR size matches reference -205: ok 11184 # correct SSSR count -205: ok 11185 # ring membership passed -205: ok 11186 # correct SSSR count -205: ok 11187 # ring membership passed -205: ok 11188 # correct SSSR count -205: ok 11189 # ring membership passed -205: ok 11190 # correct SSSR count -205: ok 11191 # ring membership passed -205: ok 11192 # correct SSSR count -205: ok 11193 # ring membership passed -205: ok 11194 # correct SSSR count -205: ok 11195 # ring membership passed -205: ok 11196 # correct SSSR count -205: ok 11197 # ring membership passed -205: ok 11198 # correct SSSR count -205: ok 11199 # ring membership passed -205: ok 11200 # correct SSSR count -205: ok 11201 # ring membership passed -205: ok 11202 # correct SSSR count -205: ok 11203 # ring membership passed -205: ok 11204 # correct SSSR count -205: ok 11205 # ring membership passed -205: ok 11206 # correct SSSR count -205: ok 11207 # ring membership passed -205: ok 11208 # correct SSSR count -205: ok 11209 # ring membership passed -205: ok 11210 # correct SSSR count -205: ok 11211 # ring membership passed -205: ok 11212 # correct SSSR count -205: ok 11213 # ring membership passed -205: ok 11214 # correct SSSR count -205: ok 11215 # ring membership passed -205: ok 11216 # correct SSSR count -205: ok 11217 # ring membership passed -205: ok 11218 # correct SSSR count -205: ok 11219 # ring membership passed -205: ok 11220 # correct ring bond data -205: ok 11221 # correct ring bond data -205: ok 11222 # correct ring bond data -205: ok 11223 # correct ring bond data -205: ok 11224 # correct ring bond data -205: ok 11225 # correct ring bond data -205: ok 11226 # correct ring bond data -205: ok 11227 # correct ring bond data -205: ok 11228 # correct ring bond data -205: ok 11229 # correct ring bond data -205: ok 11230 # correct ring bond data -205: ok 11231 # correct ring bond data -205: ok 11232 # correct ring bond data -205: ok 11233 # correct ring bond data -205: ok 11234 # correct ring bond data -205: ok 11235 # correct ring bond data -205: ok 11236 # correct ring bond data -205: ok 11237 # correct ring bond data -205: ok 11238 # correct ring bond data -205: ok 11239 # correct ring bond data -205: ok 11240 # SSSR size matches reference -205: ok 11241 # correct SSSR count -205: ok 11242 # ring membership passed -205: ok 11243 # correct SSSR count -205: ok 11244 # ring membership passed -205: ok 11245 # correct SSSR count -205: ok 11246 # ring membership passed -205: ok 11247 # correct SSSR count -205: ok 11248 # ring membership passed -205: ok 11249 # correct SSSR count -205: ok 11250 # ring membership passed -205: ok 11251 # correct SSSR count -205: ok 11252 # ring membership passed -205: ok 11253 # correct SSSR count -205: ok 11254 # ring membership passed -205: ok 11255 # correct SSSR count -205: ok 11256 # ring membership passed -205: ok 11257 # correct SSSR count -205: ok 11258 # ring membership passed -205: ok 11259 # correct SSSR count -205: ok 11260 # ring membership passed -205: ok 11261 # correct SSSR count -205: ok 11262 # ring membership passed -205: ok 11263 # correct SSSR count -205: ok 11264 # ring membership passed -205: ok 11265 # correct SSSR count -205: ok 11266 # ring membership passed -205: ok 11267 # correct SSSR count -205: ok 11268 # ring membership passed -205: ok 11269 # correct SSSR count -205: ok 11270 # ring membership passed -205: ok 11271 # correct SSSR count -205: ok 11272 # ring membership passed -205: ok 11273 # correct SSSR count -205: ok 11274 # ring membership passed -205: ok 11275 # correct SSSR count -205: ok 11276 # ring membership passed -205: ok 11277 # correct ring bond data -205: ok 11278 # correct ring bond data -205: ok 11279 # correct ring bond data -205: ok 11280 # correct ring bond data -205: ok 11281 # correct ring bond data -205: ok 11282 # correct ring bond data -205: ok 11283 # correct ring bond data -205: ok 11284 # correct ring bond data -205: ok 11285 # correct ring bond data -205: ok 11286 # correct ring bond data -205: ok 11287 # correct ring bond data -205: ok 11288 # correct ring bond data -205: ok 11289 # correct ring bond data -205: ok 11290 # correct ring bond data -205: ok 11291 # correct ring bond data -205: ok 11292 # correct ring bond data -205: ok 11293 # correct ring bond data -205: ok 11294 # SSSR size matches reference -205: ok 11295 # correct SSSR count -205: ok 11296 # ring membership passed -205: ok 11297 # correct SSSR count -205: ok 11298 # ring membership passed -205: ok 11299 # correct SSSR count -205: ok 11300 # ring membership passed -205: ok 11301 # correct SSSR count -205: ok 11302 # ring membership passed -205: ok 11303 # correct SSSR count -205: ok 11304 # ring membership passed -205: ok 11305 # correct SSSR count -205: ok 11306 # ring membership passed -205: ok 11307 # correct SSSR count -205: ok 11308 # ring membership passed -205: ok 11309 # correct SSSR count -205: ok 11310 # ring membership passed -205: ok 11311 # correct SSSR count -205: ok 11312 # ring membership passed -205: ok 11313 # correct SSSR count -205: ok 11314 # ring membership passed -205: ok 11315 # correct SSSR count -205: ok 11316 # ring membership passed -205: ok 11317 # correct SSSR count -205: ok 11318 # ring membership passed -205: ok 11319 # correct SSSR count -205: ok 11320 # ring membership passed -205: ok 11321 # correct SSSR count -205: ok 11322 # ring membership passed -205: ok 11323 # correct SSSR count -205: ok 11324 # ring membership passed -205: ok 11325 # correct SSSR count -205: ok 11326 # ring membership passed -205: ok 11327 # correct SSSR count -205: ok 11328 # ring membership passed -205: ok 11329 # correct ring bond data -205: ok 11330 # correct ring bond data -205: ok 11331 # correct ring bond data -205: ok 11332 # correct ring bond data -205: ok 11333 # correct ring bond data -205: ok 11334 # correct ring bond data -205: ok 11335 # correct ring bond data -205: ok 11336 # correct ring bond data -205: ok 11337 # correct ring bond data -205: ok 11338 # correct ring bond data -205: ok 11339 # correct ring bond data -205: ok 11340 # correct ring bond data -205: ok 11341 # correct ring bond data -205: ok 11342 # correct ring bond data -205: ok 11343 # correct ring bond data -205: ok 11344 # correct ring bond data -205: ok 11345 # correct ring bond data -205: ok 11346 # correct ring bond data -205: ok 11347 # correct ring bond data -205: ok 11348 # correct ring bond data -205: ok 11349 # correct ring bond data -205: ok 11350 # correct ring bond data -205: ok 11351 # correct ring bond data -205: ok 11352 # correct ring bond data -205: ok 11353 # correct ring bond data -205: ok 11354 # correct ring bond data -205: ok 11355 # correct ring bond data -205: ok 11356 # correct ring bond data -205: ok 11357 # correct ring bond data -205: ok 11358 # correct ring bond data -205: ok 11359 # correct ring bond data -205: ok 11360 # SSSR size matches reference -205: ok 11361 # correct SSSR count -205: ok 11362 # ring membership passed -205: ok 11363 # correct SSSR count -205: ok 11364 # ring membership passed -205: ok 11365 # correct SSSR count -205: ok 11366 # ring membership passed -205: ok 11367 # correct SSSR count -205: ok 11368 # ring membership passed -205: ok 11369 # correct SSSR count -205: ok 11370 # ring membership passed -205: ok 11371 # correct SSSR count -205: ok 11372 # ring membership passed -205: ok 11373 # correct SSSR count -205: ok 11374 # ring membership passed -205: ok 11375 # correct SSSR count -205: ok 11376 # ring membership passed -205: ok 11377 # correct SSSR count -205: ok 11378 # ring membership passed -205: ok 11379 # correct SSSR count -205: ok 11380 # ring membership passed -205: ok 11381 # correct SSSR count -205: ok 11382 # ring membership passed -205: ok 11383 # correct SSSR count -205: ok 11384 # ring membership passed -205: ok 11385 # correct SSSR count -205: ok 11386 # ring membership passed -205: ok 11387 # correct SSSR count -205: ok 11388 # ring membership passed -205: ok 11389 # correct SSSR count -205: ok 11390 # ring membership passed -205: ok 11391 # correct SSSR count -205: ok 11392 # ring membership passed -205: ok 11393 # correct SSSR count -205: ok 11394 # ring membership passed -205: ok 11395 # correct SSSR count -205: ok 11396 # ring membership passed -205: ok 11397 # correct SSSR count -205: ok 11398 # ring membership passed -205: ok 11399 # correct SSSR count -205: ok 11400 # ring membership passed -205: ok 11401 # correct SSSR count -205: ok 11402 # ring membership passed -205: ok 11403 # correct SSSR count -205: ok 11404 # ring membership passed -205: ok 11405 # correct SSSR count -205: ok 11406 # ring membership passed -205: ok 11407 # correct SSSR count -205: ok 11408 # ring membership passed -205: ok 11409 # correct SSSR count -205: ok 11410 # ring membership passed -205: ok 11411 # correct SSSR count -205: ok 11412 # ring membership passed -205: ok 11413 # correct SSSR count -205: ok 11414 # ring membership passed -205: ok 11415 # correct SSSR count -205: ok 11416 # ring membership passed -205: ok 11417 # correct SSSR count -205: ok 11418 # ring membership passed -205: ok 11419 # correct ring bond data -205: ok 11420 # correct ring bond data -205: ok 11421 # correct ring bond data -205: ok 11422 # correct ring bond data -205: ok 11423 # correct ring bond data -205: ok 11424 # correct ring bond data -205: ok 11425 # correct ring bond data -205: ok 11426 # correct ring bond data -205: ok 11427 # correct ring bond data -205: ok 11428 # correct ring bond data -205: ok 11429 # correct ring bond data -205: ok 11430 # correct ring bond data -205: ok 11431 # correct ring bond data -205: ok 11432 # correct ring bond data -205: ok 11433 # correct ring bond data -205: ok 11434 # correct ring bond data -205: ok 11435 # correct ring bond data -205: ok 11436 # correct ring bond data -205: ok 11437 # correct ring bond data -205: ok 11438 # SSSR size matches reference -205: ok 11439 # correct SSSR count -205: ok 11440 # ring membership passed -205: ok 11441 # correct SSSR count -205: ok 11442 # ring membership passed -205: ok 11443 # correct SSSR count -205: ok 11444 # ring membership passed -205: ok 11445 # correct SSSR count -205: ok 11446 # ring membership passed -205: ok 11447 # correct SSSR count -205: ok 11448 # ring membership passed -205: ok 11449 # correct SSSR count -205: ok 11450 # ring membership passed -205: ok 11451 # correct SSSR count -205: ok 11452 # ring membership passed -205: ok 11453 # correct SSSR count -205: ok 11454 # ring membership passed -205: ok 11455 # correct SSSR count -205: ok 11456 # ring membership passed -205: ok 11457 # correct SSSR count -205: ok 11458 # ring membership passed -205: ok 11459 # correct SSSR count -205: ok 11460 # ring membership passed -205: ok 11461 # correct SSSR count -205: ok 11462 # ring membership passed -205: ok 11463 # correct SSSR count -205: ok 11464 # ring membership passed -205: ok 11465 # correct SSSR count -205: ok 11466 # ring membership passed -205: ok 11467 # correct SSSR count -205: ok 11468 # ring membership passed -205: ok 11469 # correct SSSR count -205: ok 11470 # ring membership passed -205: ok 11471 # correct SSSR count -205: ok 11472 # ring membership passed -205: ok 11473 # correct SSSR count -205: ok 11474 # ring membership passed -205: ok 11475 # correct ring bond data -205: ok 11476 # correct ring bond data -205: ok 11477 # correct ring bond data -205: ok 11478 # correct ring bond data -205: ok 11479 # correct ring bond data -205: ok 11480 # correct ring bond data -205: ok 11481 # correct ring bond data -205: ok 11482 # correct ring bond data -205: ok 11483 # correct ring bond data -205: ok 11484 # correct ring bond data -205: ok 11485 # correct ring bond data -205: ok 11486 # correct ring bond data -205: ok 11487 # correct ring bond data -205: ok 11488 # correct ring bond data -205: ok 11489 # correct ring bond data -205: ok 11490 # correct ring bond data -205: ok 11491 # correct ring bond data -205: ok 11492 # correct ring bond data -205: ok 11493 # correct ring bond data -205: ok 11494 # correct ring bond data -205: ok 11495 # SSSR size matches reference -205: ok 11496 # correct SSSR count -205: ok 11497 # ring membership passed -205: ok 11498 # correct SSSR count -205: ok 11499 # ring membership passed -205: ok 11500 # correct SSSR count -205: ok 11501 # ring membership passed -205: ok 11502 # correct SSSR count -205: ok 11503 # ring membership passed -205: ok 11504 # correct SSSR count -205: ok 11505 # ring membership passed -205: ok 11506 # correct SSSR count -205: ok 11507 # ring membership passed -205: ok 11508 # correct SSSR count -205: ok 11509 # ring membership passed -205: ok 11510 # correct SSSR count -205: ok 11511 # ring membership passed -205: ok 11512 # correct SSSR count -205: ok 11513 # ring membership passed -205: ok 11514 # correct SSSR count -205: ok 11515 # ring membership passed -205: ok 11516 # correct SSSR count -205: ok 11517 # ring membership passed -205: ok 11518 # correct SSSR count -205: ok 11519 # ring membership passed -205: ok 11520 # correct SSSR count -205: ok 11521 # ring membership passed -205: ok 11522 # correct SSSR count -205: ok 11523 # ring membership passed -205: ok 11524 # correct SSSR count -205: ok 11525 # ring membership passed -205: ok 11526 # correct SSSR count -205: ok 11527 # ring membership passed -205: ok 11528 # correct SSSR count -205: ok 11529 # ring membership passed -205: ok 11530 # correct SSSR count -205: ok 11531 # ring membership passed -205: ok 11532 # correct SSSR count -205: ok 11533 # ring membership passed -205: ok 11534 # correct ring bond data -205: ok 11535 # correct ring bond data -205: ok 11536 # correct ring bond data -205: ok 11537 # correct ring bond data -205: ok 11538 # correct ring bond data -205: ok 11539 # correct ring bond data -205: ok 11540 # correct ring bond data -205: ok 11541 # correct ring bond data -205: ok 11542 # correct ring bond data -205: ok 11543 # correct ring bond data -205: ok 11544 # correct ring bond data -205: ok 11545 # correct ring bond data -205: ok 11546 # correct ring bond data -205: ok 11547 # correct ring bond data -205: ok 11548 # correct ring bond data -205: ok 11549 # correct ring bond data -205: ok 11550 # correct ring bond data -205: ok 11551 # correct ring bond data -205: ok 11552 # correct ring bond data -205: ok 11553 # correct ring bond data -205: ok 11554 # correct ring bond data -205: ok 11555 # SSSR size matches reference -205: ok 11556 # correct SSSR count -205: ok 11557 # ring membership passed -205: ok 11558 # correct SSSR count -205: ok 11559 # ring membership passed -205: ok 11560 # correct SSSR count -205: ok 11561 # ring membership passed -205: ok 11562 # correct SSSR count -205: ok 11563 # ring membership passed -205: ok 11564 # correct SSSR count -205: ok 11565 # ring membership passed -205: ok 11566 # correct SSSR count -205: ok 11567 # ring membership passed -205: ok 11568 # correct SSSR count -205: ok 11569 # ring membership passed -205: ok 11570 # correct SSSR count -205: ok 11571 # ring membership passed -205: ok 11572 # correct SSSR count -205: ok 11573 # ring membership passed -205: ok 11574 # correct SSSR count -205: ok 11575 # ring membership passed -205: ok 11576 # correct SSSR count -205: ok 11577 # ring membership passed -205: ok 11578 # correct SSSR count -205: ok 11579 # ring membership passed -205: ok 11580 # correct SSSR count -205: ok 11581 # ring membership passed -205: ok 11582 # correct SSSR count -205: ok 11583 # ring membership passed -205: ok 11584 # correct SSSR count -205: ok 11585 # ring membership passed -205: ok 11586 # correct SSSR count -205: ok 11587 # ring membership passed -205: ok 11588 # correct SSSR count -205: ok 11589 # ring membership passed -205: ok 11590 # correct SSSR count -205: ok 11591 # ring membership passed -205: ok 11592 # correct SSSR count -205: ok 11593 # ring membership passed -205: ok 11594 # correct SSSR count -205: ok 11595 # ring membership passed -205: ok 11596 # correct ring bond data -205: ok 11597 # correct ring bond data -205: ok 11598 # correct ring bond data -205: ok 11599 # correct ring bond data -205: ok 11600 # correct ring bond data -205: ok 11601 # correct ring bond data -205: ok 11602 # correct ring bond data -205: ok 11603 # correct ring bond data -205: ok 11604 # correct ring bond data -205: ok 11605 # correct ring bond data -205: ok 11606 # correct ring bond data -205: ok 11607 # correct ring bond data -205: ok 11608 # SSSR size matches reference -205: ok 11609 # correct SSSR count -205: ok 11610 # ring membership passed -205: ok 11611 # correct SSSR count -205: ok 11612 # ring membership passed -205: ok 11613 # correct SSSR count -205: ok 11614 # ring membership passed -205: ok 11615 # correct SSSR count -205: ok 11616 # ring membership passed -205: ok 11617 # correct SSSR count -205: ok 11618 # ring membership passed -205: ok 11619 # correct SSSR count -205: ok 11620 # ring membership passed -205: ok 11621 # correct SSSR count -205: ok 11622 # ring membership passed -205: ok 11623 # correct SSSR count -205: ok 11624 # ring membership passed -205: ok 11625 # correct SSSR count -205: ok 11626 # ring membership passed -205: ok 11627 # correct SSSR count -205: ok 11628 # ring membership passed -205: ok 11629 # correct SSSR count -205: ok 11630 # ring membership passed -205: ok 11631 # correct ring bond data -205: ok 11632 # correct ring bond data -205: ok 11633 # correct ring bond data -205: ok 11634 # correct ring bond data -205: ok 11635 # correct ring bond data -205: ok 11636 # correct ring bond data -205: ok 11637 # correct ring bond data -205: ok 11638 # correct ring bond data -205: ok 11639 # correct ring bond data -205: ok 11640 # correct ring bond data -205: ok 11641 # correct ring bond data -205: ok 11642 # correct ring bond data -205: ok 11643 # correct ring bond data -205: ok 11644 # correct ring bond data -205: ok 11645 # correct ring bond data -205: ok 11646 # correct ring bond data -205: ok 11647 # correct ring bond data -205: ok 11648 # correct ring bond data -205: ok 11649 # correct ring bond data -205: ok 11650 # correct ring bond data -205: ok 11651 # SSSR size matches reference -205: ok 11652 # correct SSSR count -205: ok 11653 # ring membership passed -205: ok 11654 # correct SSSR count -205: ok 11655 # ring membership passed -205: ok 11656 # correct SSSR count -205: ok 11657 # ring membership passed -205: ok 11658 # correct SSSR count -205: ok 11659 # ring membership passed -205: ok 11660 # correct SSSR count -205: ok 11661 # ring membership passed -205: ok 11662 # correct SSSR count -205: ok 11663 # ring membership passed -205: ok 11664 # correct SSSR count -205: ok 11665 # ring membership passed -205: ok 11666 # correct SSSR count -205: ok 11667 # ring membership passed -205: ok 11668 # correct SSSR count -205: ok 11669 # ring membership passed -205: ok 11670 # correct SSSR count -205: ok 11671 # ring membership passed -205: ok 11672 # correct SSSR count -205: ok 11673 # ring membership passed -205: ok 11674 # correct SSSR count -205: ok 11675 # ring membership passed -205: ok 11676 # correct SSSR count -205: ok 11677 # ring membership passed -205: ok 11678 # correct SSSR count -205: ok 11679 # ring membership passed -205: ok 11680 # correct SSSR count -205: ok 11681 # ring membership passed -205: ok 11682 # correct SSSR count -205: ok 11683 # ring membership passed -205: ok 11684 # correct SSSR count -205: ok 11685 # ring membership passed -205: ok 11686 # correct SSSR count -205: ok 11687 # ring membership passed -205: ok 11688 # correct SSSR count -205: ok 11689 # ring membership passed -205: ok 11690 # correct ring bond data -205: ok 11691 # correct ring bond data -205: ok 11692 # correct ring bond data -205: ok 11693 # correct ring bond data -205: ok 11694 # correct ring bond data -205: ok 11695 # correct ring bond data -205: ok 11696 # correct ring bond data -205: ok 11697 # correct ring bond data -205: ok 11698 # correct ring bond data -205: ok 11699 # correct ring bond data -205: ok 11700 # correct ring bond data -205: ok 11701 # correct ring bond data -205: ok 11702 # correct ring bond data -205: ok 11703 # SSSR size matches reference -205: ok 11704 # correct SSSR count -205: ok 11705 # ring membership passed -205: ok 11706 # correct SSSR count -205: ok 11707 # ring membership passed -205: ok 11708 # correct SSSR count -205: ok 11709 # ring membership passed -205: ok 11710 # correct SSSR count -205: ok 11711 # ring membership passed -205: ok 11712 # correct SSSR count -205: ok 11713 # ring membership passed -205: ok 11714 # correct SSSR count -205: ok 11715 # ring membership passed -205: ok 11716 # correct SSSR count -205: ok 11717 # ring membership passed -205: ok 11718 # correct SSSR count -205: ok 11719 # ring membership passed -205: ok 11720 # correct SSSR count -205: ok 11721 # ring membership passed -205: ok 11722 # correct SSSR count -205: ok 11723 # ring membership passed -205: ok 11724 # correct SSSR count -205: ok 11725 # ring membership passed -205: ok 11726 # correct SSSR count -205: ok 11727 # ring membership passed -205: ok 11728 # correct ring bond data -205: ok 11729 # correct ring bond data -205: ok 11730 # correct ring bond data -205: ok 11731 # correct ring bond data -205: ok 11732 # correct ring bond data -205: ok 11733 # correct ring bond data -205: ok 11734 # correct ring bond data -205: ok 11735 # correct ring bond data -205: ok 11736 # correct ring bond data -205: ok 11737 # correct ring bond data -205: ok 11738 # correct ring bond data -205: ok 11739 # correct ring bond data -205: ok 11740 # correct ring bond data -205: ok 11741 # correct ring bond data -205: ok 11742 # correct ring bond data -205: ok 11743 # correct ring bond data -205: ok 11744 # correct ring bond data -205: ok 11745 # correct ring bond data -205: ok 11746 # correct ring bond data -205: ok 11747 # correct ring bond data -205: ok 11748 # correct ring bond data -205: ok 11749 # correct ring bond data -205: ok 11750 # correct ring bond data -205: ok 11751 # correct ring bond data -205: ok 11752 # correct ring bond data -205: ok 11753 # correct ring bond data -205: ok 11754 # correct ring bond data -205: ok 11755 # correct ring bond data -205: ok 11756 # correct ring bond data -205: ok 11757 # SSSR size matches reference -205: ok 11758 # correct SSSR count -205: ok 11759 # ring membership passed -205: ok 11760 # correct SSSR count -205: ok 11761 # ring membership passed -205: ok 11762 # correct SSSR count -205: ok 11763 # ring membership passed -205: ok 11764 # correct SSSR count -205: ok 11765 # ring membership passed -205: ok 11766 # correct SSSR count -205: ok 11767 # ring membership passed -205: ok 11768 # correct SSSR count -205: ok 11769 # ring membership passed -205: ok 11770 # correct SSSR count -205: ok 11771 # ring membership passed -205: ok 11772 # correct SSSR count -205: ok 11773 # ring membership passed -205: ok 11774 # correct SSSR count -205: ok 11775 # ring membership passed -205: ok 11776 # correct SSSR count -205: ok 11777 # ring membership passed -205: ok 11778 # correct SSSR count -205: ok 11779 # ring membership passed -205: ok 11780 # correct SSSR count -205: ok 11781 # ring membership passed -205: ok 11782 # correct SSSR count -205: ok 11783 # ring membership passed -205: ok 11784 # correct SSSR count -205: ok 11785 # ring membership passed -205: ok 11786 # correct SSSR count -205: ok 11787 # ring membership passed -205: ok 11788 # correct SSSR count -205: ok 11789 # ring membership passed -205: ok 11790 # correct SSSR count -205: ok 11791 # ring membership passed -205: ok 11792 # correct SSSR count -205: ok 11793 # ring membership passed -205: ok 11794 # correct SSSR count -205: ok 11795 # ring membership passed -205: ok 11796 # correct SSSR count -205: ok 11797 # ring membership passed -205: ok 11798 # correct SSSR count -205: ok 11799 # ring membership passed -205: ok 11800 # correct SSSR count -205: ok 11801 # ring membership passed -205: ok 11802 # correct SSSR count -205: ok 11803 # ring membership passed -205: ok 11804 # correct SSSR count -205: ok 11805 # ring membership passed -205: ok 11806 # correct SSSR count -205: ok 11807 # ring membership passed -205: ok 11808 # correct SSSR count -205: ok 11809 # ring membership passed -205: ok 11810 # correct ring bond data -205: ok 11811 # correct ring bond data -205: ok 11812 # correct ring bond data -205: ok 11813 # correct ring bond data -205: ok 11814 # correct ring bond data -205: ok 11815 # correct ring bond data -205: ok 11816 # correct ring bond data -205: ok 11817 # correct ring bond data -205: ok 11818 # correct ring bond data -205: ok 11819 # correct ring bond data -205: ok 11820 # correct ring bond data -205: ok 11821 # correct ring bond data -205: ok 11822 # correct ring bond data -205: ok 11823 # correct ring bond data -205: ok 11824 # correct ring bond data -205: ok 11825 # correct ring bond data -205: ok 11826 # correct ring bond data -205: ok 11827 # correct ring bond data -205: ok 11828 # correct ring bond data -205: ok 11829 # correct ring bond data -205: ok 11830 # correct ring bond data -205: ok 11831 # correct ring bond data -205: ok 11832 # correct ring bond data -205: ok 11833 # correct ring bond data -205: ok 11834 # correct ring bond data -205: ok 11835 # correct ring bond data -205: ok 11836 # correct ring bond data -205: ok 11837 # correct ring bond data -205: ok 11838 # correct ring bond data -205: ok 11839 # correct ring bond data -205: ok 11840 # correct ring bond data -205: ok 11841 # SSSR size matches reference -205: ok 11842 # correct SSSR count -205: ok 11843 # ring membership passed -205: ok 11844 # correct SSSR count -205: ok 11845 # ring membership passed -205: ok 11846 # correct SSSR count -205: ok 11847 # ring membership passed -205: ok 11848 # correct SSSR count -205: ok 11849 # ring membership passed -205: ok 11850 # correct SSSR count -205: ok 11851 # ring membership passed -205: ok 11852 # correct SSSR count -205: ok 11853 # ring membership passed -205: ok 11854 # correct SSSR count -205: ok 11855 # ring membership passed -205: ok 11856 # correct SSSR count -205: ok 11857 # ring membership passed -205: ok 11858 # correct SSSR count -205: ok 11859 # ring membership passed -205: ok 11860 # correct SSSR count -205: ok 11861 # ring membership passed -205: ok 11862 # correct SSSR count -205: ok 11863 # ring membership passed -205: ok 11864 # correct SSSR count -205: ok 11865 # ring membership passed -205: ok 11866 # correct SSSR count -205: ok 11867 # ring membership passed -205: ok 11868 # correct SSSR count -205: ok 11869 # ring membership passed -205: ok 11870 # correct SSSR count -205: ok 11871 # ring membership passed -205: ok 11872 # correct SSSR count -205: ok 11873 # ring membership passed -205: ok 11874 # correct SSSR count -205: ok 11875 # ring membership passed -205: ok 11876 # correct SSSR count -205: ok 11877 # ring membership passed -205: ok 11878 # correct SSSR count -205: ok 11879 # ring membership passed -205: ok 11880 # correct SSSR count -205: ok 11881 # ring membership passed -205: ok 11882 # correct SSSR count -205: ok 11883 # ring membership passed -205: ok 11884 # correct SSSR count -205: ok 11885 # ring membership passed -205: ok 11886 # correct SSSR count -205: ok 11887 # ring membership passed -205: ok 11888 # correct SSSR count -205: ok 11889 # ring membership passed -205: ok 11890 # correct SSSR count -205: ok 11891 # ring membership passed -205: ok 11892 # correct SSSR count -205: ok 11893 # ring membership passed -205: ok 11894 # correct SSSR count -205: ok 11895 # ring membership passed -205: ok 11896 # correct SSSR count -205: ok 11897 # ring membership passed -205: ok 11898 # correct SSSR count -205: ok 11899 # ring membership passed -205: ok 11900 # correct ring bond data -205: ok 11901 # correct ring bond data -205: ok 11902 # correct ring bond data -205: ok 11903 # correct ring bond data -205: ok 11904 # correct ring bond data -205: ok 11905 # correct ring bond data -205: ok 11906 # correct ring bond data -205: ok 11907 # correct ring bond data -205: ok 11908 # correct ring bond data -205: ok 11909 # correct ring bond data -205: ok 11910 # correct ring bond data -205: ok 11911 # correct ring bond data -205: ok 11912 # correct ring bond data -205: ok 11913 # correct ring bond data -205: ok 11914 # correct ring bond data -205: ok 11915 # SSSR size matches reference -205: ok 11916 # correct SSSR count -205: ok 11917 # ring membership passed -205: ok 11918 # correct SSSR count -205: ok 11919 # ring membership passed -205: ok 11920 # correct SSSR count -205: ok 11921 # ring membership passed -205: ok 11922 # correct SSSR count -205: ok 11923 # ring membership passed -205: ok 11924 # correct SSSR count -205: ok 11925 # ring membership passed -205: ok 11926 # correct SSSR count -205: ok 11927 # ring membership passed -205: ok 11928 # correct SSSR count -205: ok 11929 # ring membership passed -205: ok 11930 # correct SSSR count -205: ok 11931 # ring membership passed -205: ok 11932 # correct SSSR count -205: ok 11933 # ring membership passed -205: ok 11934 # correct SSSR count -205: ok 11935 # ring membership passed -205: ok 11936 # correct SSSR count -205: ok 11937 # ring membership passed -205: ok 11938 # correct SSSR count -205: ok 11939 # ring membership passed -205: ok 11940 # correct SSSR count -205: ok 11941 # ring membership passed -205: ok 11942 # correct SSSR count -205: ok 11943 # ring membership passed -205: ok 11944 # correct SSSR count -205: ok 11945 # ring membership passed -205: ok 11946 # correct ring bond data -205: ok 11947 # correct ring bond data -205: ok 11948 # correct ring bond data -205: ok 11949 # correct ring bond data -205: ok 11950 # correct ring bond data -205: ok 11951 # correct ring bond data -205: ok 11952 # correct ring bond data -205: ok 11953 # correct ring bond data -205: ok 11954 # correct ring bond data -205: ok 11955 # correct ring bond data -205: ok 11956 # correct ring bond data -205: ok 11957 # correct ring bond data -205: ok 11958 # correct ring bond data -205: ok 11959 # correct ring bond data -205: ok 11960 # correct ring bond data -205: ok 11961 # correct ring bond data -205: ok 11962 # correct ring bond data -205: ok 11963 # correct ring bond data -205: ok 11964 # correct ring bond data -205: ok 11965 # correct ring bond data -205: ok 11966 # correct ring bond data -205: ok 11967 # correct ring bond data -205: ok 11968 # correct ring bond data -205: ok 11969 # correct ring bond data -205: ok 11970 # correct ring bond data -205: ok 11971 # correct ring bond data -205: ok 11972 # correct ring bond data -205: ok 11973 # correct ring bond data -205: ok 11974 # correct ring bond data -205: ok 11975 # correct ring bond data -205: ok 11976 # correct ring bond data -205: ok 11977 # SSSR size matches reference -205: ok 11978 # correct SSSR count -205: ok 11979 # ring membership passed -205: ok 11980 # correct SSSR count -205: ok 11981 # ring membership passed -205: ok 11982 # correct SSSR count -205: ok 11983 # ring membership passed -205: ok 11984 # correct SSSR count -205: ok 11985 # ring membership passed -205: ok 11986 # correct SSSR count -205: ok 11987 # ring membership passed -205: ok 11988 # correct SSSR count -205: ok 11989 # ring membership passed -205: ok 11990 # correct SSSR count -205: ok 11991 # ring membership passed -205: ok 11992 # correct SSSR count -205: ok 11993 # ring membership passed -205: ok 11994 # correct SSSR count -205: ok 11995 # ring membership passed -205: ok 11996 # correct SSSR count -205: ok 11997 # ring membership passed -205: ok 11998 # correct SSSR count -205: ok 11999 # ring membership passed -205: ok 12000 # correct SSSR count -205: ok 12001 # ring membership passed -205: ok 12002 # correct SSSR count -205: ok 12003 # ring membership passed -205: ok 12004 # correct SSSR count -205: ok 12005 # ring membership passed -205: ok 12006 # correct SSSR count -205: ok 12007 # ring membership passed -205: ok 12008 # correct SSSR count -205: ok 12009 # ring membership passed -205: ok 12010 # correct SSSR count -205: ok 12011 # ring membership passed -205: ok 12012 # correct SSSR count -205: ok 12013 # ring membership passed -205: ok 12014 # correct SSSR count -205: ok 12015 # ring membership passed -205: ok 12016 # correct SSSR count -205: ok 12017 # ring membership passed -205: ok 12018 # correct SSSR count -205: ok 12019 # ring membership passed -205: ok 12020 # correct SSSR count -205: ok 12021 # ring membership passed -205: ok 12022 # correct SSSR count -205: ok 12023 # ring membership passed -205: ok 12024 # correct SSSR count -205: ok 12025 # ring membership passed -205: ok 12026 # correct SSSR count -205: ok 12027 # ring membership passed -205: ok 12028 # correct SSSR count -205: ok 12029 # ring membership passed -205: ok 12030 # correct SSSR count -205: ok 12031 # ring membership passed -205: ok 12032 # correct SSSR count -205: ok 12033 # ring membership passed -205: ok 12034 # correct ring bond data -205: ok 12035 # correct ring bond data -205: ok 12036 # correct ring bond data -205: ok 12037 # correct ring bond data -205: ok 12038 # correct ring bond data -205: ok 12039 # correct ring bond data -205: ok 12040 # correct ring bond data -205: ok 12041 # correct ring bond data -205: ok 12042 # correct ring bond data -205: ok 12043 # correct ring bond data -205: ok 12044 # correct ring bond data -205: ok 12045 # correct ring bond data -205: ok 12046 # correct ring bond data -205: ok 12047 # correct ring bond data -205: ok 12048 # correct ring bond data -205: ok 12049 # correct ring bond data -205: ok 12050 # correct ring bond data -205: ok 12051 # SSSR size matches reference -205: ok 12052 # correct SSSR count -205: ok 12053 # ring membership passed -205: ok 12054 # correct SSSR count -205: ok 12055 # ring membership passed -205: ok 12056 # correct SSSR count -205: ok 12057 # ring membership passed -205: ok 12058 # correct SSSR count -205: ok 12059 # ring membership passed -205: ok 12060 # correct SSSR count -205: ok 12061 # ring membership passed -205: ok 12062 # correct SSSR count -205: ok 12063 # ring membership passed -205: ok 12064 # correct SSSR count -205: ok 12065 # ring membership passed -205: ok 12066 # correct SSSR count -205: ok 12067 # ring membership passed -205: ok 12068 # correct SSSR count -205: ok 12069 # ring membership passed -205: ok 12070 # correct SSSR count -205: ok 12071 # ring membership passed -205: ok 12072 # correct SSSR count -205: ok 12073 # ring membership passed -205: ok 12074 # correct SSSR count -205: ok 12075 # ring membership passed -205: ok 12076 # correct SSSR count -205: ok 12077 # ring membership passed -205: ok 12078 # correct SSSR count -205: ok 12079 # ring membership passed -205: ok 12080 # correct SSSR count -205: ok 12081 # ring membership passed -205: ok 12082 # correct SSSR count -205: ok 12083 # ring membership passed -205: ok 12084 # correct SSSR count -205: ok 12085 # ring membership passed -205: ok 12086 # correct ring bond data -205: ok 12087 # correct ring bond data -205: ok 12088 # correct ring bond data -205: ok 12089 # correct ring bond data -205: ok 12090 # correct ring bond data -205: ok 12091 # correct ring bond data -205: ok 12092 # correct ring bond data -205: ok 12093 # correct ring bond data -205: ok 12094 # correct ring bond data -205: ok 12095 # correct ring bond data -205: ok 12096 # correct ring bond data -205: ok 12097 # correct ring bond data -205: ok 12098 # correct ring bond data -205: ok 12099 # correct ring bond data -205: ok 12100 # correct ring bond data -205: ok 12101 # correct ring bond data -205: ok 12102 # correct ring bond data -205: ok 12103 # correct ring bond data -205: ok 12104 # correct ring bond data -205: ok 12105 # correct ring bond data -205: ok 12106 # correct ring bond data -205: ok 12107 # correct ring bond data -205: ok 12108 # correct ring bond data -205: ok 12109 # correct ring bond data -205: ok 12110 # correct ring bond data -205: ok 12111 # correct ring bond data -205: ok 12112 # SSSR size matches reference -205: ok 12113 # correct SSSR count -205: ok 12114 # ring membership passed -205: ok 12115 # correct SSSR count -205: ok 12116 # ring membership passed -205: ok 12117 # correct SSSR count -205: ok 12118 # ring membership passed -205: ok 12119 # correct SSSR count -205: ok 12120 # ring membership passed -205: ok 12121 # correct SSSR count -205: ok 12122 # ring membership passed -205: ok 12123 # correct SSSR count -205: ok 12124 # ring membership passed -205: ok 12125 # correct SSSR count -205: ok 12126 # ring membership passed -205: ok 12127 # correct SSSR count -205: ok 12128 # ring membership passed -205: ok 12129 # correct SSSR count -205: ok 12130 # ring membership passed -205: ok 12131 # correct SSSR count -205: ok 12132 # ring membership passed -205: ok 12133 # correct SSSR count -205: ok 12134 # ring membership passed -205: ok 12135 # correct SSSR count -205: ok 12136 # ring membership passed -205: ok 12137 # correct SSSR count -205: ok 12138 # ring membership passed -205: ok 12139 # correct SSSR count -205: ok 12140 # ring membership passed -205: ok 12141 # correct SSSR count -205: ok 12142 # ring membership passed -205: ok 12143 # correct SSSR count -205: ok 12144 # ring membership passed -205: ok 12145 # correct SSSR count -205: ok 12146 # ring membership passed -205: ok 12147 # correct SSSR count -205: ok 12148 # ring membership passed -205: ok 12149 # correct SSSR count -205: ok 12150 # ring membership passed -205: ok 12151 # correct SSSR count -205: ok 12152 # ring membership passed -205: ok 12153 # correct SSSR count -205: ok 12154 # ring membership passed -205: ok 12155 # correct SSSR count -205: ok 12156 # ring membership passed -205: ok 12157 # correct SSSR count -205: ok 12158 # ring membership passed -205: ok 12159 # correct SSSR count -205: ok 12160 # ring membership passed -205: ok 12161 # correct ring bond data -205: ok 12162 # correct ring bond data -205: ok 12163 # correct ring bond data -205: ok 12164 # correct ring bond data -205: ok 12165 # correct ring bond data -205: ok 12166 # correct ring bond data -205: ok 12167 # correct ring bond data -205: ok 12168 # correct ring bond data -205: ok 12169 # correct ring bond data -205: ok 12170 # correct ring bond data -205: ok 12171 # correct ring bond data -205: ok 12172 # correct ring bond data -205: ok 12173 # correct ring bond data -205: ok 12174 # correct ring bond data -205: ok 12175 # correct ring bond data -205: ok 12176 # correct ring bond data -205: ok 12177 # correct ring bond data -205: ok 12178 # correct ring bond data -205: ok 12179 # correct ring bond data -205: ok 12180 # correct ring bond data -205: ok 12181 # correct ring bond data -205: ok 12182 # correct ring bond data -205: ok 12183 # correct ring bond data -205: ok 12184 # correct ring bond data -205: ok 12185 # correct ring bond data -205: ok 12186 # correct ring bond data -205: ok 12187 # correct ring bond data -205: ok 12188 # correct ring bond data -205: ok 12189 # SSSR size matches reference -205: ok 12190 # correct SSSR count -205: ok 12191 # ring membership passed -205: ok 12192 # correct SSSR count -205: ok 12193 # ring membership passed -205: ok 12194 # correct SSSR count -205: ok 12195 # ring membership passed -205: ok 12196 # correct SSSR count -205: ok 12197 # ring membership passed -205: ok 12198 # correct SSSR count -205: ok 12199 # ring membership passed -205: ok 12200 # correct SSSR count -205: ok 12201 # ring membership passed -205: ok 12202 # correct SSSR count -205: ok 12203 # ring membership passed -205: ok 12204 # correct SSSR count -205: ok 12205 # ring membership passed -205: ok 12206 # correct SSSR count -205: ok 12207 # ring membership passed -205: ok 12208 # correct SSSR count -205: ok 12209 # ring membership passed -205: ok 12210 # correct SSSR count -205: ok 12211 # ring membership passed -205: ok 12212 # correct SSSR count -205: ok 12213 # ring membership passed -205: ok 12214 # correct SSSR count -205: ok 12215 # ring membership passed -205: ok 12216 # correct SSSR count -205: ok 12217 # ring membership passed -205: ok 12218 # correct SSSR count -205: ok 12219 # ring membership passed -205: ok 12220 # correct SSSR count -205: ok 12221 # ring membership passed -205: ok 12222 # correct SSSR count -205: ok 12223 # ring membership passed -205: ok 12224 # correct SSSR count -205: ok 12225 # ring membership passed -205: ok 12226 # correct SSSR count -205: ok 12227 # ring membership passed -205: ok 12228 # correct SSSR count -205: ok 12229 # ring membership passed -205: ok 12230 # correct SSSR count -205: ok 12231 # ring membership passed -205: ok 12232 # correct SSSR count -205: ok 12233 # ring membership passed -205: ok 12234 # correct SSSR count -205: ok 12235 # ring membership passed -205: ok 12236 # correct SSSR count -205: ok 12237 # ring membership passed -205: ok 12238 # correct SSSR count -205: ok 12239 # ring membership passed -205: ok 12240 # correct SSSR count -205: ok 12241 # ring membership passed -205: ok 12242 # correct ring bond data -205: ok 12243 # correct ring bond data -205: ok 12244 # correct ring bond data -205: ok 12245 # correct ring bond data -205: ok 12246 # correct ring bond data -205: ok 12247 # correct ring bond data -205: ok 12248 # correct ring bond data -205: ok 12249 # correct ring bond data -205: ok 12250 # correct ring bond data -205: ok 12251 # SSSR size matches reference -205: ok 12252 # correct SSSR count -205: ok 12253 # ring membership passed -205: ok 12254 # correct SSSR count -205: ok 12255 # ring membership passed -205: ok 12256 # correct SSSR count -205: ok 12257 # ring membership passed -205: ok 12258 # correct SSSR count -205: ok 12259 # ring membership passed -205: ok 12260 # correct SSSR count -205: ok 12261 # ring membership passed -205: ok 12262 # correct SSSR count -205: ok 12263 # ring membership passed -205: ok 12264 # correct SSSR count -205: ok 12265 # ring membership passed -205: ok 12266 # correct SSSR count -205: ok 12267 # ring membership passed -205: ok 12268 # correct SSSR count -205: ok 12269 # ring membership passed -205: ok 12270 # correct ring bond data -205: ok 12271 # correct ring bond data -205: ok 12272 # correct ring bond data -205: ok 12273 # correct ring bond data -205: ok 12274 # correct ring bond data -205: ok 12275 # correct ring bond data -205: ok 12276 # correct ring bond data -205: ok 12277 # correct ring bond data -205: ok 12278 # correct ring bond data -205: ok 12279 # correct ring bond data -205: ok 12280 # correct ring bond data -205: ok 12281 # correct ring bond data -205: ok 12282 # correct ring bond data -205: ok 12283 # correct ring bond data -205: ok 12284 # correct ring bond data -205: ok 12285 # correct ring bond data -205: ok 12286 # correct ring bond data -205: ok 12287 # correct ring bond data -205: ok 12288 # correct ring bond data -205: ok 12289 # correct ring bond data -205: ok 12290 # correct ring bond data -205: ok 12291 # correct ring bond data -205: ok 12292 # SSSR size matches reference -205: ok 12293 # correct SSSR count -205: ok 12294 # ring membership passed -205: ok 12295 # correct SSSR count -205: ok 12296 # ring membership passed -205: ok 12297 # correct SSSR count -205: ok 12298 # ring membership passed -205: ok 12299 # correct SSSR count -205: ok 12300 # ring membership passed -205: ok 12301 # correct SSSR count -205: ok 12302 # ring membership passed -205: ok 12303 # correct SSSR count -205: ok 12304 # ring membership passed -205: ok 12305 # correct SSSR count -205: ok 12306 # ring membership passed -205: ok 12307 # correct SSSR count -205: ok 12308 # ring membership passed -205: ok 12309 # correct SSSR count -205: ok 12310 # ring membership passed -205: ok 12311 # correct SSSR count -205: ok 12312 # ring membership passed -205: ok 12313 # correct SSSR count -205: ok 12314 # ring membership passed -205: ok 12315 # correct SSSR count -205: ok 12316 # ring membership passed -205: ok 12317 # correct SSSR count -205: ok 12318 # ring membership passed -205: ok 12319 # correct SSSR count -205: ok 12320 # ring membership passed -205: ok 12321 # correct SSSR count -205: ok 12322 # ring membership passed -205: ok 12323 # correct SSSR count -205: ok 12324 # ring membership passed -205: ok 12325 # correct SSSR count -205: ok 12326 # ring membership passed -205: ok 12327 # correct SSSR count -205: ok 12328 # ring membership passed -205: ok 12329 # correct SSSR count -205: ok 12330 # ring membership passed -205: ok 12331 # correct SSSR count -205: ok 12332 # ring membership passed -205: ok 12333 # correct SSSR count -205: ok 12334 # ring membership passed -205: ok 12335 # correct ring bond data -205: ok 12336 # correct ring bond data -205: ok 12337 # correct ring bond data -205: ok 12338 # correct ring bond data -205: ok 12339 # correct ring bond data -205: ok 12340 # correct ring bond data -205: ok 12341 # correct ring bond data -205: ok 12342 # correct ring bond data -205: ok 12343 # correct ring bond data -205: ok 12344 # correct ring bond data -205: ok 12345 # correct ring bond data -205: ok 12346 # correct ring bond data -205: ok 12347 # correct ring bond data -205: ok 12348 # correct ring bond data -205: ok 12349 # correct ring bond data -205: ok 12350 # correct ring bond data -205: ok 12351 # correct ring bond data -205: ok 12352 # correct ring bond data -205: ok 12353 # correct ring bond data -205: ok 12354 # correct ring bond data -205: ok 12355 # correct ring bond data -205: ok 12356 # correct ring bond data -205: ok 12357 # correct ring bond data -205: ok 12358 # correct ring bond data -205: ok 12359 # correct ring bond data -205: ok 12360 # correct ring bond data -205: ok 12361 # SSSR size matches reference -205: ok 12362 # correct SSSR count -205: ok 12363 # ring membership passed -205: ok 12364 # correct SSSR count -205: ok 12365 # ring membership passed -205: ok 12366 # correct SSSR count -205: ok 12367 # ring membership passed -205: ok 12368 # correct SSSR count -205: ok 12369 # ring membership passed -205: ok 12370 # correct SSSR count -205: ok 12371 # ring membership passed -205: ok 12372 # correct SSSR count -205: ok 12373 # ring membership passed -205: ok 12374 # correct SSSR count -205: ok 12375 # ring membership passed -205: ok 12376 # correct SSSR count -205: ok 12377 # ring membership passed -205: ok 12378 # correct SSSR count -205: ok 12379 # ring membership passed -205: ok 12380 # correct SSSR count -205: ok 12381 # ring membership passed -205: ok 12382 # correct SSSR count -205: ok 12383 # ring membership passed -205: ok 12384 # correct SSSR count -205: ok 12385 # ring membership passed -205: ok 12386 # correct SSSR count -205: ok 12387 # ring membership passed -205: ok 12388 # correct SSSR count -205: ok 12389 # ring membership passed -205: ok 12390 # correct SSSR count -205: ok 12391 # ring membership passed -205: ok 12392 # correct SSSR count -205: ok 12393 # ring membership passed -205: ok 12394 # correct SSSR count -205: ok 12395 # ring membership passed -205: ok 12396 # correct SSSR count -205: ok 12397 # ring membership passed -205: ok 12398 # correct SSSR count -205: ok 12399 # ring membership passed -205: ok 12400 # correct SSSR count -205: ok 12401 # ring membership passed -205: ok 12402 # correct SSSR count -205: ok 12403 # ring membership passed -205: ok 12404 # correct SSSR count -205: ok 12405 # ring membership passed -205: ok 12406 # correct SSSR count -205: ok 12407 # ring membership passed -205: ok 12408 # correct SSSR count -205: ok 12409 # ring membership passed -205: ok 12410 # correct SSSR count -205: ok 12411 # ring membership passed -205: ok 12412 # correct ring bond data -205: ok 12413 # correct ring bond data -205: ok 12414 # correct ring bond data -205: ok 12415 # correct ring bond data -205: ok 12416 # correct ring bond data -205: ok 12417 # correct ring bond data -205: ok 12418 # correct ring bond data -205: ok 12419 # correct ring bond data -205: ok 12420 # correct ring bond data -205: ok 12421 # correct ring bond data -205: ok 12422 # correct ring bond data -205: ok 12423 # correct ring bond data -205: ok 12424 # correct ring bond data -205: ok 12425 # correct ring bond data -205: ok 12426 # correct ring bond data -205: ok 12427 # correct ring bond data -205: ok 12428 # correct ring bond data -205: ok 12429 # correct ring bond data -205: ok 12430 # correct ring bond data -205: ok 12431 # correct ring bond data -205: ok 12432 # correct ring bond data -205: ok 12433 # correct ring bond data -205: ok 12434 # correct ring bond data -205: ok 12435 # correct ring bond data -205: ok 12436 # correct ring bond data -205: ok 12437 # correct ring bond data -205: ok 12438 # correct ring bond data -205: ok 12439 # correct ring bond data -205: ok 12440 # correct ring bond data -205: ok 12441 # SSSR size matches reference -205: ok 12442 # correct SSSR count -205: ok 12443 # ring membership passed -205: ok 12444 # correct SSSR count -205: ok 12445 # ring membership passed -205: ok 12446 # correct SSSR count -205: ok 12447 # ring membership passed -205: ok 12448 # correct SSSR count -205: ok 12449 # ring membership passed -205: ok 12450 # correct SSSR count -205: ok 12451 # ring membership passed -205: ok 12452 # correct SSSR count -205: ok 12453 # ring membership passed -205: ok 12454 # correct SSSR count -205: ok 12455 # ring membership passed -205: ok 12456 # correct SSSR count -205: ok 12457 # ring membership passed -205: ok 12458 # correct SSSR count -205: ok 12459 # ring membership passed -205: ok 12460 # correct SSSR count -205: ok 12461 # ring membership passed -205: ok 12462 # correct SSSR count -205: ok 12463 # ring membership passed -205: ok 12464 # correct SSSR count -205: ok 12465 # ring membership passed -205: ok 12466 # correct SSSR count -205: ok 12467 # ring membership passed -205: ok 12468 # correct SSSR count -205: ok 12469 # ring membership passed -205: ok 12470 # correct SSSR count -205: ok 12471 # ring membership passed -205: ok 12472 # correct SSSR count -205: ok 12473 # ring membership passed -205: ok 12474 # correct SSSR count -205: ok 12475 # ring membership passed -205: ok 12476 # correct SSSR count -205: ok 12477 # ring membership passed -205: ok 12478 # correct SSSR count -205: ok 12479 # ring membership passed -205: ok 12480 # correct SSSR count -205: ok 12481 # ring membership passed -205: ok 12482 # correct SSSR count -205: ok 12483 # ring membership passed -205: ok 12484 # correct SSSR count -205: ok 12485 # ring membership passed -205: ok 12486 # correct SSSR count -205: ok 12487 # ring membership passed -205: ok 12488 # correct SSSR count -205: ok 12489 # ring membership passed -205: ok 12490 # correct SSSR count -205: ok 12491 # ring membership passed -205: ok 12492 # correct SSSR count -205: ok 12493 # ring membership passed -205: ok 12494 # correct SSSR count -205: ok 12495 # ring membership passed -205: ok 12496 # correct SSSR count -205: ok 12497 # ring membership passed -205: ok 12498 # correct ring bond data -205: ok 12499 # correct ring bond data -205: ok 12500 # correct ring bond data -205: ok 12501 # correct ring bond data -205: ok 12502 # correct ring bond data -205: ok 12503 # correct ring bond data -205: ok 12504 # correct ring bond data -205: ok 12505 # correct ring bond data -205: ok 12506 # correct ring bond data -205: ok 12507 # correct ring bond data -205: ok 12508 # correct ring bond data -205: ok 12509 # correct ring bond data -205: ok 12510 # correct ring bond data -205: ok 12511 # correct ring bond data -205: ok 12512 # correct ring bond data -205: ok 12513 # correct ring bond data -205: ok 12514 # correct ring bond data -205: ok 12515 # correct ring bond data -205: ok 12516 # correct ring bond data -205: ok 12517 # correct ring bond data -205: ok 12518 # correct ring bond data -205: ok 12519 # correct ring bond data -205: ok 12520 # correct ring bond data -205: ok 12521 # correct ring bond data -205: ok 12522 # SSSR size matches reference -205: ok 12523 # correct SSSR count -205: ok 12524 # ring membership passed -205: ok 12525 # correct SSSR count -205: ok 12526 # ring membership passed -205: ok 12527 # correct SSSR count -205: ok 12528 # ring membership passed -205: ok 12529 # correct SSSR count -205: ok 12530 # ring membership passed -205: ok 12531 # correct SSSR count -205: ok 12532 # ring membership passed -205: ok 12533 # correct SSSR count -205: ok 12534 # ring membership passed -205: ok 12535 # correct SSSR count -205: ok 12536 # ring membership passed -205: ok 12537 # correct SSSR count -205: ok 12538 # ring membership passed -205: ok 12539 # correct SSSR count -205: ok 12540 # ring membership passed -205: ok 12541 # correct SSSR count -205: ok 12542 # ring membership passed -205: ok 12543 # correct SSSR count -205: ok 12544 # ring membership passed -205: ok 12545 # correct SSSR count -205: ok 12546 # ring membership passed -205: ok 12547 # correct SSSR count -205: ok 12548 # ring membership passed -205: ok 12549 # correct SSSR count -205: ok 12550 # ring membership passed -205: ok 12551 # correct SSSR count -205: ok 12552 # ring membership passed -205: ok 12553 # correct SSSR count -205: ok 12554 # ring membership passed -205: ok 12555 # correct SSSR count -205: ok 12556 # ring membership passed -205: ok 12557 # correct SSSR count -205: ok 12558 # ring membership passed -205: ok 12559 # correct SSSR count -205: ok 12560 # ring membership passed -205: ok 12561 # correct SSSR count -205: ok 12562 # ring membership passed -205: ok 12563 # correct SSSR count -205: ok 12564 # ring membership passed -205: ok 12565 # correct SSSR count -205: ok 12566 # ring membership passed -205: ok 12567 # correct SSSR count -205: ok 12568 # ring membership passed -205: ok 12569 # correct ring bond data -205: ok 12570 # correct ring bond data -205: ok 12571 # correct ring bond data -205: ok 12572 # correct ring bond data -205: ok 12573 # correct ring bond data -205: ok 12574 # correct ring bond data -205: ok 12575 # correct ring bond data -205: ok 12576 # correct ring bond data -205: ok 12577 # correct ring bond data -205: ok 12578 # correct ring bond data -205: ok 12579 # correct ring bond data -205: ok 12580 # correct ring bond data -205: ok 12581 # correct ring bond data -205: ok 12582 # correct ring bond data -205: ok 12583 # correct ring bond data -205: ok 12584 # SSSR size matches reference -205: ok 12585 # correct SSSR count -205: ok 12586 # ring membership passed -205: ok 12587 # correct SSSR count -205: ok 12588 # ring membership passed -205: ok 12589 # correct SSSR count -205: ok 12590 # ring membership passed -205: ok 12591 # correct SSSR count -205: ok 12592 # ring membership passed -205: ok 12593 # correct SSSR count -205: ok 12594 # ring membership passed -205: ok 12595 # correct SSSR count -205: ok 12596 # ring membership passed -205: ok 12597 # correct SSSR count -205: ok 12598 # ring membership passed -205: ok 12599 # correct SSSR count -205: ok 12600 # ring membership passed -205: ok 12601 # correct SSSR count -205: ok 12602 # ring membership passed -205: ok 12603 # correct SSSR count -205: ok 12604 # ring membership passed -205: ok 12605 # correct SSSR count -205: ok 12606 # ring membership passed -205: ok 12607 # correct SSSR count -205: ok 12608 # ring membership passed -205: ok 12609 # correct SSSR count -205: ok 12610 # ring membership passed -205: ok 12611 # correct SSSR count -205: ok 12612 # ring membership passed -205: ok 12613 # correct SSSR count -205: ok 12614 # ring membership passed -205: ok 12615 # correct ring bond data -205: ok 12616 # correct ring bond data -205: ok 12617 # correct ring bond data -205: ok 12618 # correct ring bond data -205: ok 12619 # correct ring bond data -205: ok 12620 # correct ring bond data -205: ok 12621 # correct ring bond data -205: ok 12622 # correct ring bond data -205: ok 12623 # correct ring bond data -205: ok 12624 # correct ring bond data -205: ok 12625 # correct ring bond data -205: ok 12626 # correct ring bond data -205: ok 12627 # correct ring bond data -205: ok 12628 # correct ring bond data -205: ok 12629 # correct ring bond data -205: ok 12630 # SSSR size matches reference -205: ok 12631 # correct SSSR count -205: ok 12632 # ring membership passed -205: ok 12633 # correct SSSR count -205: ok 12634 # ring membership passed -205: ok 12635 # correct SSSR count -205: ok 12636 # ring membership passed -205: ok 12637 # correct SSSR count -205: ok 12638 # ring membership passed -205: ok 12639 # correct SSSR count -205: ok 12640 # ring membership passed -205: ok 12641 # correct SSSR count -205: ok 12642 # ring membership passed -205: ok 12643 # correct SSSR count -205: ok 12644 # ring membership passed -205: ok 12645 # correct SSSR count -205: ok 12646 # ring membership passed -205: ok 12647 # correct SSSR count -205: ok 12648 # ring membership passed -205: ok 12649 # correct SSSR count -205: ok 12650 # ring membership passed -205: ok 12651 # correct SSSR count -205: ok 12652 # ring membership passed -205: ok 12653 # correct SSSR count -205: ok 12654 # ring membership passed -205: ok 12655 # correct SSSR count -205: ok 12656 # ring membership passed -205: ok 12657 # correct SSSR count -205: ok 12658 # ring membership passed -205: ok 12659 # correct SSSR count -205: ok 12660 # ring membership passed -205: ok 12661 # correct ring bond data -205: ok 12662 # correct ring bond data -205: ok 12663 # correct ring bond data -205: ok 12664 # correct ring bond data -205: ok 12665 # correct ring bond data -205: ok 12666 # correct ring bond data -205: ok 12667 # correct ring bond data -205: ok 12668 # correct ring bond data -205: ok 12669 # correct ring bond data -205: ok 12670 # correct ring bond data -205: ok 12671 # correct ring bond data -205: ok 12672 # correct ring bond data -205: ok 12673 # correct ring bond data -205: ok 12674 # correct ring bond data -205: ok 12675 # correct ring bond data -205: ok 12676 # correct ring bond data -205: ok 12677 # correct ring bond data -205: ok 12678 # correct ring bond data -205: ok 12679 # SSSR size matches reference -205: ok 12680 # correct SSSR count -205: ok 12681 # ring membership passed -205: ok 12682 # correct SSSR count -205: ok 12683 # ring membership passed -205: ok 12684 # correct SSSR count -205: ok 12685 # ring membership passed -205: ok 12686 # correct SSSR count -205: ok 12687 # ring membership passed -205: ok 12688 # correct SSSR count -205: ok 12689 # ring membership passed -205: ok 12690 # correct SSSR count -205: ok 12691 # ring membership passed -205: ok 12692 # correct SSSR count -205: ok 12693 # ring membership passed -205: ok 12694 # correct SSSR count -205: ok 12695 # ring membership passed -205: ok 12696 # correct SSSR count -205: ok 12697 # ring membership passed -205: ok 12698 # correct SSSR count -205: ok 12699 # ring membership passed -205: ok 12700 # correct SSSR count -205: ok 12701 # ring membership passed -205: ok 12702 # correct SSSR count -205: ok 12703 # ring membership passed -205: ok 12704 # correct SSSR count -205: ok 12705 # ring membership passed -205: ok 12706 # correct SSSR count -205: ok 12707 # ring membership passed -205: ok 12708 # correct SSSR count -205: ok 12709 # ring membership passed -205: ok 12710 # correct SSSR count -205: ok 12711 # ring membership passed -205: ok 12712 # correct SSSR count -205: ok 12713 # ring membership passed -205: ok 12714 # correct ring bond data -205: ok 12715 # correct ring bond data -205: ok 12716 # correct ring bond data -205: ok 12717 # correct ring bond data -205: ok 12718 # correct ring bond data -205: ok 12719 # correct ring bond data -205: ok 12720 # correct ring bond data -205: ok 12721 # correct ring bond data -205: ok 12722 # correct ring bond data -205: ok 12723 # correct ring bond data -205: ok 12724 # correct ring bond data -205: ok 12725 # correct ring bond data -205: ok 12726 # correct ring bond data -205: ok 12727 # correct ring bond data -205: ok 12728 # SSSR size matches reference -205: ok 12729 # correct SSSR count -205: ok 12730 # ring membership passed -205: ok 12731 # correct SSSR count -205: ok 12732 # ring membership passed -205: ok 12733 # correct SSSR count -205: ok 12734 # ring membership passed -205: ok 12735 # correct SSSR count -205: ok 12736 # ring membership passed -205: ok 12737 # correct SSSR count -205: ok 12738 # ring membership passed -205: ok 12739 # correct SSSR count -205: ok 12740 # ring membership passed -205: ok 12741 # correct SSSR count -205: ok 12742 # ring membership passed -205: ok 12743 # correct SSSR count -205: ok 12744 # ring membership passed -205: ok 12745 # correct SSSR count -205: ok 12746 # ring membership passed -205: ok 12747 # correct SSSR count -205: ok 12748 # ring membership passed -205: ok 12749 # correct SSSR count -205: ok 12750 # ring membership passed -205: ok 12751 # correct SSSR count -205: ok 12752 # ring membership passed -205: ok 12753 # correct SSSR count -205: ok 12754 # ring membership passed -205: ok 12755 # correct SSSR count -205: ok 12756 # ring membership passed -205: ok 12757 # correct ring bond data -205: ok 12758 # correct ring bond data -205: ok 12759 # correct ring bond data -205: ok 12760 # correct ring bond data -205: ok 12761 # correct ring bond data -205: ok 12762 # correct ring bond data -205: ok 12763 # correct ring bond data -205: ok 12764 # correct ring bond data -205: ok 12765 # SSSR size matches reference -205: ok 12766 # correct SSSR count -205: ok 12767 # ring membership passed -205: ok 12768 # correct SSSR count -205: ok 12769 # ring membership passed -205: ok 12770 # correct SSSR count -205: ok 12771 # ring membership passed -205: ok 12772 # correct SSSR count -205: ok 12773 # ring membership passed -205: ok 12774 # correct SSSR count -205: ok 12775 # ring membership passed -205: ok 12776 # correct SSSR count -205: ok 12777 # ring membership passed -205: ok 12778 # correct SSSR count -205: ok 12779 # ring membership passed -205: ok 12780 # correct SSSR count -205: ok 12781 # ring membership passed -205: ok 12782 # correct ring bond data -205: ok 12783 # correct ring bond data -205: ok 12784 # correct ring bond data -205: ok 12785 # correct ring bond data -205: ok 12786 # correct ring bond data -205: ok 12787 # correct ring bond data -205: ok 12788 # correct ring bond data -205: ok 12789 # correct ring bond data -205: ok 12790 # correct ring bond data -205: ok 12791 # correct ring bond data -205: ok 12792 # SSSR size matches reference -205: ok 12793 # correct SSSR count -205: ok 12794 # ring membership passed -205: ok 12795 # correct SSSR count -205: ok 12796 # ring membership passed -205: ok 12797 # correct SSSR count -205: ok 12798 # ring membership passed -205: ok 12799 # correct SSSR count -205: ok 12800 # ring membership passed -205: ok 12801 # correct SSSR count -205: ok 12802 # ring membership passed -205: ok 12803 # correct SSSR count -205: ok 12804 # ring membership passed -205: ok 12805 # correct SSSR count -205: ok 12806 # ring membership passed -205: ok 12807 # correct SSSR count -205: ok 12808 # ring membership passed -205: ok 12809 # correct SSSR count -205: ok 12810 # ring membership passed -205: ok 12811 # correct SSSR count -205: ok 12812 # ring membership passed -205: ok 12813 # correct ring bond data -205: ok 12814 # correct ring bond data -205: ok 12815 # correct ring bond data -205: ok 12816 # correct ring bond data -205: ok 12817 # correct ring bond data -205: ok 12818 # correct ring bond data -205: ok 12819 # correct ring bond data -205: ok 12820 # correct ring bond data -205: ok 12821 # correct ring bond data -205: ok 12822 # correct ring bond data -205: ok 12823 # correct ring bond data -205: ok 12824 # correct ring bond data -205: ok 12825 # correct ring bond data -205: ok 12826 # SSSR size matches reference -205: ok 12827 # correct SSSR count -205: ok 12828 # ring membership passed -205: ok 12829 # correct SSSR count -205: ok 12830 # ring membership passed -205: ok 12831 # correct SSSR count -205: ok 12832 # ring membership passed -205: ok 12833 # correct SSSR count -205: ok 12834 # ring membership passed -205: ok 12835 # correct SSSR count -205: ok 12836 # ring membership passed -205: ok 12837 # correct SSSR count -205: ok 12838 # ring membership passed -205: ok 12839 # correct SSSR count -205: ok 12840 # ring membership passed -205: ok 12841 # correct SSSR count -205: ok 12842 # ring membership passed -205: ok 12843 # correct SSSR count -205: ok 12844 # ring membership passed -205: ok 12845 # correct SSSR count -205: ok 12846 # ring membership passed -205: ok 12847 # correct SSSR count -205: ok 12848 # ring membership passed -205: ok 12849 # correct SSSR count -205: ok 12850 # ring membership passed -205: ok 12851 # correct SSSR count -205: ok 12852 # ring membership passed -205: ok 12853 # correct ring bond data -205: ok 12854 # correct ring bond data -205: ok 12855 # correct ring bond data -205: ok 12856 # correct ring bond data -205: ok 12857 # correct ring bond data -205: ok 12858 # correct ring bond data -205: ok 12859 # correct ring bond data -205: ok 12860 # correct ring bond data -205: ok 12861 # correct ring bond data -205: ok 12862 # SSSR size matches reference -205: ok 12863 # correct SSSR count -205: ok 12864 # ring membership passed -205: ok 12865 # correct SSSR count -205: ok 12866 # ring membership passed -205: ok 12867 # correct SSSR count -205: ok 12868 # ring membership passed -205: ok 12869 # correct SSSR count -205: ok 12870 # ring membership passed -205: ok 12871 # correct SSSR count -205: ok 12872 # ring membership passed -205: ok 12873 # correct SSSR count -205: ok 12874 # ring membership passed -205: ok 12875 # correct SSSR count -205: ok 12876 # ring membership passed -205: ok 12877 # correct SSSR count -205: ok 12878 # ring membership passed -205: ok 12879 # correct SSSR count -205: ok 12880 # ring membership passed -205: ok 12881 # correct ring bond data -205: ok 12882 # correct ring bond data -205: ok 12883 # correct ring bond data -205: ok 12884 # correct ring bond data -205: ok 12885 # correct ring bond data -205: ok 12886 # correct ring bond data -205: ok 12887 # correct ring bond data -205: ok 12888 # SSSR size matches reference -205: ok 12889 # correct SSSR count -205: ok 12890 # ring membership passed -205: ok 12891 # correct SSSR count -205: ok 12892 # ring membership passed -205: ok 12893 # correct SSSR count -205: ok 12894 # ring membership passed -205: ok 12895 # correct SSSR count -205: ok 12896 # ring membership passed -205: ok 12897 # correct SSSR count -205: ok 12898 # ring membership passed -205: ok 12899 # correct SSSR count -205: ok 12900 # ring membership passed -205: ok 12901 # correct SSSR count -205: ok 12902 # ring membership passed -205: ok 12903 # correct SSSR count -205: ok 12904 # ring membership passed -205: ok 12905 # correct ring bond data -205: ok 12906 # correct ring bond data -205: ok 12907 # correct ring bond data -205: ok 12908 # correct ring bond data -205: ok 12909 # correct ring bond data -205: ok 12910 # correct ring bond data -205: ok 12911 # correct ring bond data -205: ok 12912 # correct ring bond data -205: ok 12913 # correct ring bond data -205: ok 12914 # SSSR size matches reference -205: ok 12915 # correct SSSR count -205: ok 12916 # ring membership passed -205: ok 12917 # correct SSSR count -205: ok 12918 # ring membership passed -205: ok 12919 # correct SSSR count -205: ok 12920 # ring membership passed -205: ok 12921 # correct SSSR count -205: ok 12922 # ring membership passed -205: ok 12923 # correct SSSR count -205: ok 12924 # ring membership passed -205: ok 12925 # correct SSSR count -205: ok 12926 # ring membership passed -205: ok 12927 # correct SSSR count -205: ok 12928 # ring membership passed -205: ok 12929 # correct SSSR count -205: ok 12930 # ring membership passed -205: ok 12931 # correct SSSR count -205: ok 12932 # ring membership passed -205: ok 12933 # correct SSSR count -205: ok 12934 # ring membership passed -205: ok 12935 # correct ring bond data -205: ok 12936 # correct ring bond data -205: ok 12937 # correct ring bond data -205: ok 12938 # correct ring bond data -205: ok 12939 # correct ring bond data -205: ok 12940 # correct ring bond data -205: ok 12941 # correct ring bond data -205: ok 12942 # correct ring bond data -205: ok 12943 # correct ring bond data -205: ok 12944 # correct ring bond data -205: ok 12945 # correct ring bond data -205: ok 12946 # correct ring bond data -205: ok 12947 # SSSR size matches reference -205: ok 12948 # correct SSSR count -205: ok 12949 # ring membership passed -205: ok 12950 # correct SSSR count -205: ok 12951 # ring membership passed -205: ok 12952 # correct SSSR count -205: ok 12953 # ring membership passed -205: ok 12954 # correct SSSR count -205: ok 12955 # ring membership passed -205: ok 12956 # correct SSSR count -205: ok 12957 # ring membership passed -205: ok 12958 # correct SSSR count -205: ok 12959 # ring membership passed -205: ok 12960 # correct SSSR count -205: ok 12961 # ring membership passed -205: ok 12962 # correct SSSR count -205: ok 12963 # ring membership passed -205: ok 12964 # correct SSSR count -205: ok 12965 # ring membership passed -205: ok 12966 # correct SSSR count -205: ok 12967 # ring membership passed -205: ok 12968 # correct SSSR count -205: ok 12969 # ring membership passed -205: ok 12970 # correct SSSR count -205: ok 12971 # ring membership passed -205: ok 12972 # correct SSSR count -205: ok 12973 # ring membership passed -205: ok 12974 # correct ring bond data -205: ok 12975 # correct ring bond data -205: ok 12976 # correct ring bond data -205: ok 12977 # correct ring bond data -205: ok 12978 # correct ring bond data -205: ok 12979 # correct ring bond data -205: ok 12980 # correct ring bond data -205: ok 12981 # correct ring bond data -205: ok 12982 # correct ring bond data -205: ok 12983 # correct ring bond data -205: ok 12984 # correct ring bond data -205: ok 12985 # correct ring bond data -205: ok 12986 # correct ring bond data -205: ok 12987 # correct ring bond data -205: ok 12988 # correct ring bond data -205: ok 12989 # correct ring bond data -205: ok 12990 # correct ring bond data -205: ok 12991 # correct ring bond data -205: ok 12992 # correct ring bond data -205: ok 12993 # correct ring bond data -205: ok 12994 # correct ring bond data -205: ok 12995 # correct ring bond data -205: ok 12996 # correct ring bond data -205: ok 12997 # SSSR size matches reference -205: ok 12998 # correct SSSR count -205: ok 12999 # ring membership passed -205: ok 13000 # correct SSSR count -205: ok 13001 # ring membership passed -205: ok 13002 # correct SSSR count -205: ok 13003 # ring membership passed -205: ok 13004 # correct SSSR count -205: ok 13005 # ring membership passed -205: ok 13006 # correct SSSR count -205: ok 13007 # ring membership passed -205: ok 13008 # correct SSSR count -205: ok 13009 # ring membership passed -205: ok 13010 # correct SSSR count -205: ok 13011 # ring membership passed -205: ok 13012 # correct SSSR count -205: ok 13013 # ring membership passed -205: ok 13014 # correct SSSR count -205: ok 13015 # ring membership passed -205: ok 13016 # correct SSSR count -205: ok 13017 # ring membership passed -205: ok 13018 # correct SSSR count -205: ok 13019 # ring membership passed -205: ok 13020 # correct SSSR count -205: ok 13021 # ring membership passed -205: ok 13022 # correct SSSR count -205: ok 13023 # ring membership passed -205: ok 13024 # correct SSSR count -205: ok 13025 # ring membership passed -205: ok 13026 # correct SSSR count -205: ok 13027 # ring membership passed -205: ok 13028 # correct SSSR count -205: ok 13029 # ring membership passed -205: ok 13030 # correct SSSR count -205: ok 13031 # ring membership passed -205: ok 13032 # correct SSSR count -205: ok 13033 # ring membership passed -205: ok 13034 # correct SSSR count -205: ok 13035 # ring membership passed -205: ok 13036 # correct SSSR count -205: ok 13037 # ring membership passed -205: ok 13038 # correct SSSR count -205: ok 13039 # ring membership passed -205: ok 13040 # correct ring bond data -205: ok 13041 # correct ring bond data -205: ok 13042 # correct ring bond data -205: ok 13043 # correct ring bond data -205: ok 13044 # correct ring bond data -205: ok 13045 # correct ring bond data -205: ok 13046 # correct ring bond data -205: ok 13047 # correct ring bond data -205: ok 13048 # correct ring bond data -205: ok 13049 # correct ring bond data -205: ok 13050 # correct ring bond data -205: ok 13051 # correct ring bond data -205: ok 13052 # SSSR size matches reference -205: ok 13053 # correct SSSR count -205: ok 13054 # ring membership passed -205: ok 13055 # correct SSSR count -205: ok 13056 # ring membership passed -205: ok 13057 # correct SSSR count -205: ok 13058 # ring membership passed -205: ok 13059 # correct SSSR count -205: ok 13060 # ring membership passed -205: ok 13061 # correct SSSR count -205: ok 13062 # ring membership passed -205: ok 13063 # correct SSSR count -205: ok 13064 # ring membership passed -205: ok 13065 # correct SSSR count -205: ok 13066 # ring membership passed -205: ok 13067 # correct SSSR count -205: ok 13068 # ring membership passed -205: ok 13069 # correct SSSR count -205: ok 13070 # ring membership passed -205: ok 13071 # correct SSSR count -205: ok 13072 # ring membership passed -205: ok 13073 # correct SSSR count -205: ok 13074 # ring membership passed -205: ok 13075 # correct SSSR count -205: ok 13076 # ring membership passed -205: ok 13077 # correct ring bond data -205: ok 13078 # correct ring bond data -205: ok 13079 # correct ring bond data -205: ok 13080 # correct ring bond data -205: ok 13081 # correct ring bond data -205: ok 13082 # correct ring bond data -205: ok 13083 # correct ring bond data -205: ok 13084 # correct ring bond data -205: ok 13085 # correct ring bond data -205: ok 13086 # correct ring bond data -205: ok 13087 # correct ring bond data -205: ok 13088 # correct ring bond data -205: ok 13089 # correct ring bond data -205: ok 13090 # correct ring bond data -205: ok 13091 # correct ring bond data -205: ok 13092 # correct ring bond data -205: ok 13093 # correct ring bond data -205: ok 13094 # correct ring bond data -205: ok 13095 # correct ring bond data -205: ok 13096 # correct ring bond data -205: ok 13097 # correct ring bond data -205: ok 13098 # correct ring bond data -205: ok 13099 # SSSR size matches reference -205: ok 13100 # correct SSSR count -205: ok 13101 # ring membership passed -205: ok 13102 # correct SSSR count -205: ok 13103 # ring membership passed -205: ok 13104 # correct SSSR count -205: ok 13105 # ring membership passed -205: ok 13106 # correct SSSR count -205: ok 13107 # ring membership passed -205: ok 13108 # correct SSSR count -205: ok 13109 # ring membership passed -205: ok 13110 # correct SSSR count -205: ok 13111 # ring membership passed -205: ok 13112 # correct SSSR count -205: ok 13113 # ring membership passed -205: ok 13114 # correct SSSR count -205: ok 13115 # ring membership passed -205: ok 13116 # correct SSSR count -205: ok 13117 # ring membership passed -205: ok 13118 # correct SSSR count -205: ok 13119 # ring membership passed -205: ok 13120 # correct SSSR count -205: ok 13121 # ring membership passed -205: ok 13122 # correct SSSR count -205: ok 13123 # ring membership passed -205: ok 13124 # correct SSSR count -205: ok 13125 # ring membership passed -205: ok 13126 # correct SSSR count -205: ok 13127 # ring membership passed -205: ok 13128 # correct SSSR count -205: ok 13129 # ring membership passed -205: ok 13130 # correct SSSR count -205: ok 13131 # ring membership passed -205: ok 13132 # correct SSSR count -205: ok 13133 # ring membership passed -205: ok 13134 # correct SSSR count -205: ok 13135 # ring membership passed -205: ok 13136 # correct SSSR count -205: ok 13137 # ring membership passed -205: ok 13138 # correct ring bond data -205: ok 13139 # correct ring bond data -205: ok 13140 # correct ring bond data -205: ok 13141 # correct ring bond data -205: ok 13142 # correct ring bond data -205: ok 13143 # correct ring bond data -205: ok 13144 # correct ring bond data -205: ok 13145 # correct ring bond data -205: ok 13146 # correct ring bond data -205: ok 13147 # correct ring bond data -205: ok 13148 # SSSR size matches reference -205: ok 13149 # correct SSSR count -205: ok 13150 # ring membership passed -205: ok 13151 # correct SSSR count -205: ok 13152 # ring membership passed -205: ok 13153 # correct SSSR count -205: ok 13154 # ring membership passed -205: ok 13155 # correct SSSR count -205: ok 13156 # ring membership passed -205: ok 13157 # correct SSSR count -205: ok 13158 # ring membership passed -205: ok 13159 # correct SSSR count -205: ok 13160 # ring membership passed -205: ok 13161 # correct SSSR count -205: ok 13162 # ring membership passed -205: ok 13163 # correct SSSR count -205: ok 13164 # ring membership passed -205: ok 13165 # correct SSSR count -205: ok 13166 # ring membership passed -205: ok 13167 # correct SSSR count -205: ok 13168 # ring membership passed -205: ok 13169 # correct ring bond data -205: ok 13170 # correct ring bond data -205: ok 13171 # correct ring bond data -205: ok 13172 # correct ring bond data -205: ok 13173 # correct ring bond data -205: ok 13174 # correct ring bond data -205: ok 13175 # correct ring bond data -205: ok 13176 # correct ring bond data -205: ok 13177 # correct ring bond data -205: ok 13178 # correct ring bond data -205: ok 13179 # correct ring bond data -205: ok 13180 # correct ring bond data -205: ok 13181 # correct ring bond data -205: ok 13182 # correct ring bond data -205: ok 13183 # correct ring bond data -205: ok 13184 # correct ring bond data -205: ok 13185 # correct ring bond data -205: ok 13186 # correct ring bond data -205: ok 13187 # correct ring bond data -205: ok 13188 # correct ring bond data -205: ok 13189 # correct ring bond data -205: ok 13190 # correct ring bond data -205: ok 13191 # correct ring bond data -205: ok 13192 # correct ring bond data -205: ok 13193 # correct ring bond data -205: ok 13194 # correct ring bond data -205: ok 13195 # correct ring bond data -205: ok 13196 # correct ring bond data -205: ok 13197 # correct ring bond data -205: ok 13198 # correct ring bond data -205: ok 13199 # correct ring bond data -205: ok 13200 # correct ring bond data -205: ok 13201 # correct ring bond data -205: ok 13202 # correct ring bond data -205: ok 13203 # correct ring bond data -205: ok 13204 # correct ring bond data -205: ok 13205 # correct ring bond data -205: ok 13206 # correct ring bond data -205: ok 13207 # correct ring bond data -205: ok 13208 # correct ring bond data -205: ok 13209 # correct ring bond data -205: ok 13210 # correct ring bond data -205: ok 13211 # correct ring bond data -205: ok 13212 # correct ring bond data -205: ok 13213 # correct ring bond data -205: ok 13214 # correct ring bond data -205: ok 13215 # correct ring bond data -205: ok 13216 # correct ring bond data -205: ok 13217 # correct ring bond data -205: ok 13218 # correct ring bond data -205: ok 13219 # correct ring bond data -205: ok 13220 # correct ring bond data -205: ok 13221 # correct ring bond data -205: ok 13222 # correct ring bond data -205: ok 13223 # correct ring bond data -205: ok 13224 # correct ring bond data -205: ok 13225 # SSSR size matches reference -205: ok 13226 # correct SSSR count -205: ok 13227 # ring membership passed -205: ok 13228 # correct SSSR count -205: ok 13229 # ring membership passed -205: ok 13230 # correct SSSR count -205: ok 13231 # ring membership passed -205: ok 13232 # correct SSSR count -205: ok 13233 # ring membership passed -205: ok 13234 # correct SSSR count -205: ok 13235 # ring membership passed -205: ok 13236 # correct SSSR count -205: ok 13237 # ring membership passed -205: ok 13238 # correct SSSR count -205: ok 13239 # ring membership passed -205: ok 13240 # correct SSSR count -205: ok 13241 # ring membership passed -205: ok 13242 # correct SSSR count -205: ok 13243 # ring membership passed -205: ok 13244 # correct SSSR count -205: ok 13245 # ring membership passed -205: ok 13246 # correct SSSR count -205: ok 13247 # ring membership passed -205: ok 13248 # correct SSSR count -205: ok 13249 # ring membership passed -205: ok 13250 # correct SSSR count -205: ok 13251 # ring membership passed -205: ok 13252 # correct SSSR count -205: ok 13253 # ring membership passed -205: ok 13254 # correct SSSR count -205: ok 13255 # ring membership passed -205: ok 13256 # correct SSSR count -205: ok 13257 # ring membership passed -205: ok 13258 # correct SSSR count -205: ok 13259 # ring membership passed -205: ok 13260 # correct SSSR count -205: ok 13261 # ring membership passed -205: ok 13262 # correct SSSR count -205: ok 13263 # ring membership passed -205: ok 13264 # correct SSSR count -205: ok 13265 # ring membership passed -205: ok 13266 # correct SSSR count -205: ok 13267 # ring membership passed -205: ok 13268 # correct SSSR count -205: ok 13269 # ring membership passed -205: ok 13270 # correct SSSR count -205: ok 13271 # ring membership passed -205: ok 13272 # correct SSSR count -205: ok 13273 # ring membership passed -205: ok 13274 # correct SSSR count -205: ok 13275 # ring membership passed -205: ok 13276 # correct SSSR count -205: ok 13277 # ring membership passed -205: ok 13278 # correct SSSR count -205: ok 13279 # ring membership passed -205: ok 13280 # correct SSSR count -205: ok 13281 # ring membership passed -205: ok 13282 # correct SSSR count -205: ok 13283 # ring membership passed -205: ok 13284 # correct SSSR count -205: ok 13285 # ring membership passed -205: ok 13286 # correct SSSR count -205: ok 13287 # ring membership passed -205: ok 13288 # correct SSSR count -205: ok 13289 # ring membership passed -205: ok 13290 # correct SSSR count -205: ok 13291 # ring membership passed -205: ok 13292 # correct SSSR count -205: ok 13293 # ring membership passed -205: ok 13294 # correct SSSR count -205: ok 13295 # ring membership passed -205: ok 13296 # correct SSSR count -205: ok 13297 # ring membership passed -205: ok 13298 # correct SSSR count -205: ok 13299 # ring membership passed -205: ok 13300 # correct SSSR count -205: ok 13301 # ring membership passed -205: ok 13302 # correct SSSR count -205: ok 13303 # ring membership passed -205: ok 13304 # correct SSSR count -205: ok 13305 # ring membership passed -205: ok 13306 # correct SSSR count -205: ok 13307 # ring membership passed -205: ok 13308 # correct SSSR count -205: ok 13309 # ring membership passed -205: ok 13310 # correct SSSR count -205: ok 13311 # ring membership passed -205: ok 13312 # correct SSSR count -205: ok 13313 # ring membership passed -205: ok 13314 # correct SSSR count -205: ok 13315 # ring membership passed -205: ok 13316 # correct SSSR count -205: ok 13317 # ring membership passed -205: ok 13318 # correct SSSR count -205: ok 13319 # ring membership passed -205: ok 13320 # correct SSSR count -205: ok 13321 # ring membership passed -205: ok 13322 # correct SSSR count -205: ok 13323 # ring membership passed -205: ok 13324 # correct SSSR count -205: ok 13325 # ring membership passed -205: ok 13326 # correct SSSR count -205: ok 13327 # ring membership passed -205: ok 13328 # correct ring bond data -205: ok 13329 # correct ring bond data -205: ok 13330 # correct ring bond data -205: ok 13331 # correct ring bond data -205: ok 13332 # correct ring bond data -205: ok 13333 # correct ring bond data -205: ok 13334 # correct ring bond data -205: ok 13335 # correct ring bond data -205: ok 13336 # correct ring bond data -205: ok 13337 # correct ring bond data -205: ok 13338 # SSSR size matches reference -205: ok 13339 # correct SSSR count -205: ok 13340 # ring membership passed -205: ok 13341 # correct SSSR count -205: ok 13342 # ring membership passed -205: ok 13343 # correct SSSR count -205: ok 13344 # ring membership passed -205: ok 13345 # correct SSSR count -205: ok 13346 # ring membership passed -205: ok 13347 # correct SSSR count -205: ok 13348 # ring membership passed -205: ok 13349 # correct SSSR count -205: ok 13350 # ring membership passed -205: ok 13351 # correct SSSR count -205: ok 13352 # ring membership passed -205: ok 13353 # correct SSSR count -205: ok 13354 # ring membership passed -205: ok 13355 # correct SSSR count -205: ok 13356 # ring membership passed -205: ok 13357 # correct SSSR count -205: ok 13358 # ring membership passed -205: ok 13359 # correct ring bond data -205: ok 13360 # correct ring bond data -205: ok 13361 # correct ring bond data -205: ok 13362 # correct ring bond data -205: ok 13363 # correct ring bond data -205: ok 13364 # correct ring bond data -205: ok 13365 # correct ring bond data -205: ok 13366 # correct ring bond data -205: ok 13367 # correct ring bond data -205: ok 13368 # correct ring bond data -205: ok 13369 # correct ring bond data -205: ok 13370 # correct ring bond data -205: ok 13371 # correct ring bond data -205: ok 13372 # correct ring bond data -205: ok 13373 # correct ring bond data -205: ok 13374 # correct ring bond data -205: ok 13375 # correct ring bond data -205: ok 13376 # correct ring bond data -205: ok 13377 # correct ring bond data -205: ok 13378 # correct ring bond data -205: ok 13379 # correct ring bond data -205: ok 13380 # correct ring bond data -205: ok 13381 # correct ring bond data -205: ok 13382 # correct ring bond data -205: ok 13383 # correct ring bond data -205: ok 13384 # correct ring bond data -205: ok 13385 # correct ring bond data -205: ok 13386 # correct ring bond data -205: ok 13387 # correct ring bond data -205: ok 13388 # correct ring bond data -205: ok 13389 # correct ring bond data -205: ok 13390 # correct ring bond data -205: ok 13391 # correct ring bond data -205: ok 13392 # correct ring bond data -205: ok 13393 # correct ring bond data -205: ok 13394 # correct ring bond data -205: ok 13395 # correct ring bond data -205: ok 13396 # correct ring bond data -205: ok 13397 # correct ring bond data -205: ok 13398 # correct ring bond data -205: ok 13399 # correct ring bond data -205: ok 13400 # correct ring bond data -205: ok 13401 # correct ring bond data -205: ok 13402 # correct ring bond data -205: ok 13403 # SSSR size matches reference -205: ok 13404 # correct SSSR count -205: ok 13405 # ring membership passed -205: ok 13406 # correct SSSR count -205: ok 13407 # ring membership passed -205: ok 13408 # correct SSSR count -205: ok 13409 # ring membership passed -205: ok 13410 # correct SSSR count -205: ok 13411 # ring membership passed -205: ok 13412 # correct SSSR count -205: ok 13413 # ring membership passed -205: ok 13414 # correct SSSR count -205: ok 13415 # ring membership passed -205: ok 13416 # correct SSSR count -205: ok 13417 # ring membership passed -205: ok 13418 # correct SSSR count -205: ok 13419 # ring membership passed -205: ok 13420 # correct SSSR count -205: ok 13421 # ring membership passed -205: ok 13422 # correct SSSR count -205: ok 13423 # ring membership passed -205: ok 13424 # correct SSSR count -205: ok 13425 # ring membership passed -205: ok 13426 # correct SSSR count -205: ok 13427 # ring membership passed -205: ok 13428 # correct SSSR count -205: ok 13429 # ring membership passed -205: ok 13430 # correct SSSR count -205: ok 13431 # ring membership passed -205: ok 13432 # correct SSSR count -205: ok 13433 # ring membership passed -205: ok 13434 # correct SSSR count -205: ok 13435 # ring membership passed -205: ok 13436 # correct SSSR count -205: ok 13437 # ring membership passed -205: ok 13438 # correct SSSR count -205: ok 13439 # ring membership passed -205: ok 13440 # correct SSSR count -205: ok 13441 # ring membership passed -205: ok 13442 # correct SSSR count -205: ok 13443 # ring membership passed -205: ok 13444 # correct SSSR count -205: ok 13445 # ring membership passed -205: ok 13446 # correct SSSR count -205: ok 13447 # ring membership passed -205: ok 13448 # correct SSSR count -205: ok 13449 # ring membership passed -205: ok 13450 # correct SSSR count -205: ok 13451 # ring membership passed -205: ok 13452 # correct SSSR count -205: ok 13453 # ring membership passed -205: ok 13454 # correct SSSR count -205: ok 13455 # ring membership passed -205: ok 13456 # correct SSSR count -205: ok 13457 # ring membership passed -205: ok 13458 # correct SSSR count -205: ok 13459 # ring membership passed -205: ok 13460 # correct SSSR count -205: ok 13461 # ring membership passed -205: ok 13462 # correct SSSR count -205: ok 13463 # ring membership passed -205: ok 13464 # correct SSSR count -205: ok 13465 # ring membership passed -205: ok 13466 # correct SSSR count -205: ok 13467 # ring membership passed -205: ok 13468 # correct SSSR count -205: ok 13469 # ring membership passed -205: ok 13470 # correct SSSR count -205: ok 13471 # ring membership passed -205: ok 13472 # correct SSSR count -205: ok 13473 # ring membership passed -205: ok 13474 # correct SSSR count -205: ok 13475 # ring membership passed -205: ok 13476 # correct SSSR count -205: ok 13477 # ring membership passed -205: ok 13478 # correct SSSR count -205: ok 13479 # ring membership passed -205: ok 13480 # correct SSSR count -205: ok 13481 # ring membership passed -205: ok 13482 # correct SSSR count -205: ok 13483 # ring membership passed -205: ok 13484 # correct SSSR count -205: ok 13485 # ring membership passed -205: ok 13486 # correct ring bond data -205: ok 13487 # correct ring bond data -205: ok 13488 # correct ring bond data -205: ok 13489 # correct ring bond data -205: ok 13490 # correct ring bond data -205: ok 13491 # correct ring bond data -205: ok 13492 # correct ring bond data -205: ok 13493 # correct ring bond data -205: ok 13494 # correct ring bond data -205: ok 13495 # correct ring bond data -205: ok 13496 # correct ring bond data -205: ok 13497 # correct ring bond data -205: ok 13498 # correct ring bond data -205: ok 13499 # correct ring bond data -205: ok 13500 # correct ring bond data -205: ok 13501 # correct ring bond data -205: ok 13502 # correct ring bond data -205: ok 13503 # correct ring bond data -205: ok 13504 # correct ring bond data -205: ok 13505 # correct ring bond data -205: ok 13506 # correct ring bond data -205: ok 13507 # correct ring bond data -205: ok 13508 # correct ring bond data -205: ok 13509 # correct ring bond data -205: ok 13510 # correct ring bond data -205: ok 13511 # correct ring bond data -205: ok 13512 # correct ring bond data -205: ok 13513 # correct ring bond data -205: ok 13514 # correct ring bond data -205: ok 13515 # correct ring bond data -205: ok 13516 # correct ring bond data -205: ok 13517 # correct ring bond data -205: ok 13518 # correct ring bond data -205: ok 13519 # correct ring bond data -205: ok 13520 # correct ring bond data -205: ok 13521 # correct ring bond data -205: ok 13522 # correct ring bond data -205: ok 13523 # correct ring bond data -205: ok 13524 # SSSR size matches reference -205: ok 13525 # correct SSSR count -205: ok 13526 # ring membership passed -205: ok 13527 # correct SSSR count -205: ok 13528 # ring membership passed -205: ok 13529 # correct SSSR count -205: ok 13530 # ring membership passed -205: ok 13531 # correct SSSR count -205: ok 13532 # ring membership passed -205: ok 13533 # correct SSSR count -205: ok 13534 # ring membership passed -205: ok 13535 # correct SSSR count -205: ok 13536 # ring membership passed -205: ok 13537 # correct SSSR count -205: ok 13538 # ring membership passed -205: ok 13539 # correct SSSR count -205: ok 13540 # ring membership passed -205: ok 13541 # correct SSSR count -205: ok 13542 # ring membership passed -205: ok 13543 # correct SSSR count -205: ok 13544 # ring membership passed -205: ok 13545 # correct SSSR count -205: ok 13546 # ring membership passed -205: ok 13547 # correct SSSR count -205: ok 13548 # ring membership passed -205: ok 13549 # correct SSSR count -205: ok 13550 # ring membership passed -205: ok 13551 # correct SSSR count -205: ok 13552 # ring membership passed -205: ok 13553 # correct SSSR count -205: ok 13554 # ring membership passed -205: ok 13555 # correct SSSR count -205: ok 13556 # ring membership passed -205: ok 13557 # correct SSSR count -205: ok 13558 # ring membership passed -205: ok 13559 # correct SSSR count -205: ok 13560 # ring membership passed -205: ok 13561 # correct SSSR count -205: ok 13562 # ring membership passed -205: ok 13563 # correct SSSR count -205: ok 13564 # ring membership passed -205: ok 13565 # correct SSSR count -205: ok 13566 # ring membership passed -205: ok 13567 # correct SSSR count -205: ok 13568 # ring membership passed -205: ok 13569 # correct SSSR count -205: ok 13570 # ring membership passed -205: ok 13571 # correct SSSR count -205: ok 13572 # ring membership passed -205: ok 13573 # correct SSSR count -205: ok 13574 # ring membership passed -205: ok 13575 # correct SSSR count -205: ok 13576 # ring membership passed -205: ok 13577 # correct SSSR count -205: ok 13578 # ring membership passed -205: ok 13579 # correct SSSR count -205: ok 13580 # ring membership passed -205: ok 13581 # correct SSSR count -205: ok 13582 # ring membership passed -205: ok 13583 # correct SSSR count -205: ok 13584 # ring membership passed -205: ok 13585 # correct SSSR count -205: ok 13586 # ring membership passed -205: ok 13587 # correct SSSR count -205: ok 13588 # ring membership passed -205: ok 13589 # correct SSSR count -205: ok 13590 # ring membership passed -205: ok 13591 # correct SSSR count -205: ok 13592 # ring membership passed -205: ok 13593 # correct SSSR count -205: ok 13594 # ring membership passed -205: ok 13595 # correct SSSR count -205: ok 13596 # ring membership passed -205: ok 13597 # correct ring bond data -205: ok 13598 # correct ring bond data -205: ok 13599 # correct ring bond data -205: ok 13600 # correct ring bond data -205: ok 13601 # correct ring bond data -205: ok 13602 # correct ring bond data -205: ok 13603 # correct ring bond data -205: ok 13604 # correct ring bond data -205: ok 13605 # correct ring bond data -205: ok 13606 # correct ring bond data -205: ok 13607 # correct ring bond data -205: ok 13608 # correct ring bond data -205: ok 13609 # correct ring bond data -205: ok 13610 # correct ring bond data -205: ok 13611 # correct ring bond data -205: ok 13612 # correct ring bond data -205: ok 13613 # correct ring bond data -205: ok 13614 # correct ring bond data -205: ok 13615 # correct ring bond data -205: ok 13616 # correct ring bond data -205: ok 13617 # correct ring bond data -205: ok 13618 # correct ring bond data -205: ok 13619 # correct ring bond data -205: ok 13620 # correct ring bond data -205: ok 13621 # correct ring bond data -205: ok 13622 # correct ring bond data -205: ok 13623 # correct ring bond data -205: ok 13624 # correct ring bond data -205: ok 13625 # correct ring bond data -205: ok 13626 # correct ring bond data -205: ok 13627 # correct ring bond data -205: ok 13628 # correct ring bond data -205: ok 13629 # correct ring bond data -205: ok 13630 # correct ring bond data -205: ok 13631 # correct ring bond data -205: ok 13632 # correct ring bond data -205: ok 13633 # correct ring bond data -205: ok 13634 # correct ring bond data -205: ok 13635 # correct ring bond data -205: ok 13636 # correct ring bond data -205: ok 13637 # correct ring bond data -205: ok 13638 # correct ring bond data -205: ok 13639 # correct ring bond data -205: ok 13640 # correct ring bond data -205: ok 13641 # SSSR size matches reference -205: ok 13642 # correct SSSR count -205: ok 13643 # ring membership passed -205: ok 13644 # correct SSSR count -205: ok 13645 # ring membership passed -205: ok 13646 # correct SSSR count -205: ok 13647 # ring membership passed -205: ok 13648 # correct SSSR count -205: ok 13649 # ring membership passed -205: ok 13650 # correct SSSR count -205: ok 13651 # ring membership passed -205: ok 13652 # correct SSSR count -205: ok 13653 # ring membership passed -205: ok 13654 # correct SSSR count -205: ok 13655 # ring membership passed -205: ok 13656 # correct SSSR count -205: ok 13657 # ring membership passed -205: ok 13658 # correct SSSR count -205: ok 13659 # ring membership passed -205: ok 13660 # correct SSSR count -205: ok 13661 # ring membership passed -205: ok 13662 # correct SSSR count -205: ok 13663 # ring membership passed -205: ok 13664 # correct SSSR count -205: ok 13665 # ring membership passed -205: ok 13666 # correct SSSR count -205: ok 13667 # ring membership passed -205: ok 13668 # correct SSSR count -205: ok 13669 # ring membership passed -205: ok 13670 # correct SSSR count -205: ok 13671 # ring membership passed -205: ok 13672 # correct SSSR count -205: ok 13673 # ring membership passed -205: ok 13674 # correct SSSR count -205: ok 13675 # ring membership passed -205: ok 13676 # correct SSSR count -205: ok 13677 # ring membership passed -205: ok 13678 # correct SSSR count -205: ok 13679 # ring membership passed -205: ok 13680 # correct SSSR count -205: ok 13681 # ring membership passed -205: ok 13682 # correct SSSR count -205: ok 13683 # ring membership passed -205: ok 13684 # correct SSSR count -205: ok 13685 # ring membership passed -205: ok 13686 # correct SSSR count -205: ok 13687 # ring membership passed -205: ok 13688 # correct SSSR count -205: ok 13689 # ring membership passed -205: ok 13690 # correct SSSR count -205: ok 13691 # ring membership passed -205: ok 13692 # correct SSSR count -205: ok 13693 # ring membership passed -205: ok 13694 # correct SSSR count -205: ok 13695 # ring membership passed -205: ok 13696 # correct SSSR count -205: ok 13697 # ring membership passed -205: ok 13698 # correct SSSR count -205: ok 13699 # ring membership passed -205: ok 13700 # correct SSSR count -205: ok 13701 # ring membership passed -205: ok 13702 # correct SSSR count -205: ok 13703 # ring membership passed -205: ok 13704 # correct SSSR count -205: ok 13705 # ring membership passed -205: ok 13706 # correct SSSR count -205: ok 13707 # ring membership passed -205: ok 13708 # correct SSSR count -205: ok 13709 # ring membership passed -205: ok 13710 # correct SSSR count -205: ok 13711 # ring membership passed -205: ok 13712 # correct SSSR count -205: ok 13713 # ring membership passed -205: ok 13714 # correct SSSR count -205: ok 13715 # ring membership passed -205: ok 13716 # correct SSSR count -205: ok 13717 # ring membership passed -205: ok 13718 # correct SSSR count -205: ok 13719 # ring membership passed -205: ok 13720 # correct SSSR count -205: ok 13721 # ring membership passed -205: ok 13722 # correct ring bond data -205: ok 13723 # correct ring bond data -205: ok 13724 # correct ring bond data -205: ok 13725 # correct ring bond data -205: ok 13726 # correct ring bond data -205: ok 13727 # correct ring bond data -205: ok 13728 # correct ring bond data -205: ok 13729 # SSSR size matches reference -205: ok 13730 # correct SSSR count -205: ok 13731 # ring membership passed -205: ok 13732 # correct SSSR count -205: ok 13733 # ring membership passed -205: ok 13734 # correct SSSR count -205: ok 13735 # ring membership passed -205: ok 13736 # correct SSSR count -205: ok 13737 # ring membership passed -205: ok 13738 # correct SSSR count -205: ok 13739 # ring membership passed -205: ok 13740 # correct SSSR count -205: ok 13741 # ring membership passed -205: ok 13742 # correct SSSR count -205: ok 13743 # ring membership passed -205: ok 13744 # correct SSSR count -205: ok 13745 # ring membership passed -205: ok 13746 # correct ring bond data -205: ok 13747 # correct ring bond data -205: ok 13748 # correct ring bond data -205: ok 13749 # correct ring bond data -205: ok 13750 # correct ring bond data -205: ok 13751 # correct ring bond data -205: ok 13752 # correct ring bond data -205: ok 13753 # correct ring bond data -205: ok 13754 # correct ring bond data -205: ok 13755 # correct ring bond data -205: ok 13756 # correct ring bond data -205: ok 13757 # correct ring bond data -205: ok 13758 # correct ring bond data -205: ok 13759 # correct ring bond data -205: ok 13760 # correct ring bond data -205: ok 13761 # correct ring bond data -205: ok 13762 # correct ring bond data -205: ok 13763 # SSSR size matches reference -205: ok 13764 # correct SSSR count -205: ok 13765 # ring membership passed -205: ok 13766 # correct SSSR count -205: ok 13767 # ring membership passed -205: ok 13768 # correct SSSR count -205: ok 13769 # ring membership passed -205: ok 13770 # correct SSSR count -205: ok 13771 # ring membership passed -205: ok 13772 # correct SSSR count -205: ok 13773 # ring membership passed -205: ok 13774 # correct SSSR count -205: ok 13775 # ring membership passed -205: ok 13776 # correct SSSR count -205: ok 13777 # ring membership passed -205: ok 13778 # correct SSSR count -205: ok 13779 # ring membership passed -205: ok 13780 # correct SSSR count -205: ok 13781 # ring membership passed -205: ok 13782 # correct SSSR count -205: ok 13783 # ring membership passed -205: ok 13784 # correct SSSR count -205: ok 13785 # ring membership passed -205: ok 13786 # correct SSSR count -205: ok 13787 # ring membership passed -205: ok 13788 # correct SSSR count -205: ok 13789 # ring membership passed -205: ok 13790 # correct SSSR count -205: ok 13791 # ring membership passed -205: ok 13792 # correct SSSR count -205: ok 13793 # ring membership passed -205: ok 13794 # correct SSSR count -205: ok 13795 # ring membership passed -205: ok 13796 # correct ring bond data -205: ok 13797 # correct ring bond data -205: ok 13798 # correct ring bond data -205: ok 13799 # correct ring bond data -205: ok 13800 # correct ring bond data -205: ok 13801 # correct ring bond data -205: ok 13802 # correct ring bond data -205: ok 13803 # correct ring bond data -205: ok 13804 # correct ring bond data -205: ok 13805 # correct ring bond data -205: ok 13806 # SSSR size matches reference -205: ok 13807 # correct SSSR count -205: ok 13808 # ring membership passed -205: ok 13809 # correct SSSR count -205: ok 13810 # ring membership passed -205: ok 13811 # correct SSSR count -205: ok 13812 # ring membership passed -205: ok 13813 # correct SSSR count -205: ok 13814 # ring membership passed -205: ok 13815 # correct SSSR count -205: ok 13816 # ring membership passed -205: ok 13817 # correct SSSR count -205: ok 13818 # ring membership passed -205: ok 13819 # correct SSSR count -205: ok 13820 # ring membership passed -205: ok 13821 # correct SSSR count -205: ok 13822 # ring membership passed -205: ok 13823 # correct SSSR count -205: ok 13824 # ring membership passed -205: ok 13825 # correct SSSR count -205: ok 13826 # ring membership passed -205: ok 13827 # correct ring bond data -205: ok 13828 # correct ring bond data -205: ok 13829 # correct ring bond data -205: ok 13830 # correct ring bond data -205: ok 13831 # correct ring bond data -205: ok 13832 # correct ring bond data -205: ok 13833 # correct ring bond data -205: ok 13834 # correct ring bond data -205: ok 13835 # correct ring bond data -205: ok 13836 # correct ring bond data -205: ok 13837 # correct ring bond data -205: ok 13838 # correct ring bond data -205: ok 13839 # correct ring bond data -205: ok 13840 # correct ring bond data -205: ok 13841 # correct ring bond data -205: ok 13842 # correct ring bond data -205: ok 13843 # correct ring bond data -205: ok 13844 # SSSR size matches reference -205: ok 13845 # correct SSSR count -205: ok 13846 # ring membership passed -205: ok 13847 # correct SSSR count -205: ok 13848 # ring membership passed -205: ok 13849 # correct SSSR count -205: ok 13850 # ring membership passed -205: ok 13851 # correct SSSR count -205: ok 13852 # ring membership passed -205: ok 13853 # correct SSSR count -205: ok 13854 # ring membership passed -205: ok 13855 # correct SSSR count -205: ok 13856 # ring membership passed -205: ok 13857 # correct SSSR count -205: ok 13858 # ring membership passed -205: ok 13859 # correct SSSR count -205: ok 13860 # ring membership passed -205: ok 13861 # correct SSSR count -205: ok 13862 # ring membership passed -205: ok 13863 # correct SSSR count -205: ok 13864 # ring membership passed -205: ok 13865 # correct SSSR count -205: ok 13866 # ring membership passed -205: ok 13867 # correct SSSR count -205: ok 13868 # ring membership passed -205: ok 13869 # correct SSSR count -205: ok 13870 # ring membership passed -205: ok 13871 # correct SSSR count -205: ok 13872 # ring membership passed -205: ok 13873 # correct SSSR count -205: ok 13874 # ring membership passed -205: ok 13875 # correct SSSR count -205: ok 13876 # ring membership passed -205: ok 13877 # correct ring bond data -205: ok 13878 # correct ring bond data -205: ok 13879 # correct ring bond data -205: ok 13880 # correct ring bond data -205: ok 13881 # correct ring bond data -205: ok 13882 # correct ring bond data -205: ok 13883 # correct ring bond data -205: ok 13884 # correct ring bond data -205: ok 13885 # correct ring bond data -205: ok 13886 # correct ring bond data -205: ok 13887 # correct ring bond data -205: ok 13888 # correct ring bond data -205: ok 13889 # correct ring bond data -205: ok 13890 # correct ring bond data -205: ok 13891 # correct ring bond data -205: ok 13892 # correct ring bond data -205: ok 13893 # correct ring bond data -205: ok 13894 # correct ring bond data -205: ok 13895 # correct ring bond data -205: ok 13896 # correct ring bond data -205: ok 13897 # correct ring bond data -205: ok 13898 # SSSR size matches reference -205: ok 13899 # correct SSSR count -205: ok 13900 # ring membership passed -205: ok 13901 # correct SSSR count -205: ok 13902 # ring membership passed -205: ok 13903 # correct SSSR count -205: ok 13904 # ring membership passed -205: ok 13905 # correct SSSR count -205: ok 13906 # ring membership passed -205: ok 13907 # correct SSSR count -205: ok 13908 # ring membership passed -205: ok 13909 # correct SSSR count -205: ok 13910 # ring membership passed -205: ok 13911 # correct SSSR count -205: ok 13912 # ring membership passed -205: ok 13913 # correct SSSR count -205: ok 13914 # ring membership passed -205: ok 13915 # correct SSSR count -205: ok 13916 # ring membership passed -205: ok 13917 # correct SSSR count -205: ok 13918 # ring membership passed -205: ok 13919 # correct SSSR count -205: ok 13920 # ring membership passed -205: ok 13921 # correct SSSR count -205: ok 13922 # ring membership passed -205: ok 13923 # correct SSSR count -205: ok 13924 # ring membership passed -205: ok 13925 # correct SSSR count -205: ok 13926 # ring membership passed -205: ok 13927 # correct SSSR count -205: ok 13928 # ring membership passed -205: ok 13929 # correct SSSR count -205: ok 13930 # ring membership passed -205: ok 13931 # correct SSSR count -205: ok 13932 # ring membership passed -205: ok 13933 # correct SSSR count -205: ok 13934 # ring membership passed -205: ok 13935 # correct SSSR count -205: ok 13936 # ring membership passed -205: ok 13937 # correct ring bond data -205: ok 13938 # correct ring bond data -205: ok 13939 # correct ring bond data -205: ok 13940 # correct ring bond data -205: ok 13941 # correct ring bond data -205: ok 13942 # correct ring bond data -205: ok 13943 # correct ring bond data -205: ok 13944 # correct ring bond data -205: ok 13945 # correct ring bond data -205: ok 13946 # correct ring bond data -205: ok 13947 # correct ring bond data -205: ok 13948 # correct ring bond data -205: ok 13949 # correct ring bond data -205: ok 13950 # correct ring bond data -205: ok 13951 # correct ring bond data -205: ok 13952 # SSSR size matches reference -205: ok 13953 # correct SSSR count -205: ok 13954 # ring membership passed -205: ok 13955 # correct SSSR count -205: ok 13956 # ring membership passed -205: ok 13957 # correct SSSR count -205: ok 13958 # ring membership passed -205: ok 13959 # correct SSSR count -205: ok 13960 # ring membership passed -205: ok 13961 # correct SSSR count -205: ok 13962 # ring membership passed -205: ok 13963 # correct SSSR count -205: ok 13964 # ring membership passed -205: ok 13965 # correct SSSR count -205: ok 13966 # ring membership passed -205: ok 13967 # correct SSSR count -205: ok 13968 # ring membership passed -205: ok 13969 # correct SSSR count -205: ok 13970 # ring membership passed -205: ok 13971 # correct SSSR count -205: ok 13972 # ring membership passed -205: ok 13973 # correct SSSR count -205: ok 13974 # ring membership passed -205: ok 13975 # correct SSSR count -205: ok 13976 # ring membership passed -205: ok 13977 # correct SSSR count -205: ok 13978 # ring membership passed -205: ok 13979 # correct SSSR count -205: ok 13980 # ring membership passed -205: ok 13981 # correct ring bond data -205: ok 13982 # correct ring bond data -205: ok 13983 # correct ring bond data -205: ok 13984 # correct ring bond data -205: ok 13985 # correct ring bond data -205: ok 13986 # correct ring bond data -205: ok 13987 # correct ring bond data -205: ok 13988 # correct ring bond data -205: ok 13989 # correct ring bond data -205: ok 13990 # correct ring bond data -205: ok 13991 # correct ring bond data -205: ok 13992 # SSSR size matches reference -205: ok 13993 # correct SSSR count -205: ok 13994 # ring membership passed -205: ok 13995 # correct SSSR count -205: ok 13996 # ring membership passed -205: ok 13997 # correct SSSR count -205: ok 13998 # ring membership passed -205: ok 13999 # correct SSSR count -205: ok 14000 # ring membership passed -205: ok 14001 # correct SSSR count -205: ok 14002 # ring membership passed -205: ok 14003 # correct SSSR count -205: ok 14004 # ring membership passed -205: ok 14005 # correct SSSR count -205: ok 14006 # ring membership passed -205: ok 14007 # correct SSSR count -205: ok 14008 # ring membership passed -205: ok 14009 # correct SSSR count -205: ok 14010 # ring membership passed -205: ok 14011 # correct SSSR count -205: ok 14012 # ring membership passed -205: ok 14013 # correct SSSR count -205: ok 14014 # ring membership passed -205: ok 14015 # correct ring bond data -205: ok 14016 # correct ring bond data -205: ok 14017 # correct ring bond data -205: ok 14018 # correct ring bond data -205: ok 14019 # correct ring bond data -205: ok 14020 # correct ring bond data -205: ok 14021 # correct ring bond data -205: ok 14022 # correct ring bond data -205: ok 14023 # correct ring bond data -205: ok 14024 # correct ring bond data -205: ok 14025 # correct ring bond data -205: ok 14026 # correct ring bond data -205: ok 14027 # correct ring bond data -205: ok 14028 # correct ring bond data -205: ok 14029 # correct ring bond data -205: ok 14030 # correct ring bond data -205: ok 14031 # correct ring bond data -205: ok 14032 # correct ring bond data -205: ok 14033 # correct ring bond data -205: ok 14034 # correct ring bond data -205: ok 14035 # correct ring bond data -205: ok 14036 # correct ring bond data -205: ok 14037 # SSSR size matches reference -205: ok 14038 # correct SSSR count -205: ok 14039 # ring membership passed -205: ok 14040 # correct SSSR count -205: ok 14041 # ring membership passed -205: ok 14042 # correct SSSR count -205: ok 14043 # ring membership passed -205: ok 14044 # correct SSSR count -205: ok 14045 # ring membership passed -205: ok 14046 # correct SSSR count -205: ok 14047 # ring membership passed -205: ok 14048 # correct SSSR count -205: ok 14049 # ring membership passed -205: ok 14050 # correct SSSR count -205: ok 14051 # ring membership passed -205: ok 14052 # correct SSSR count -205: ok 14053 # ring membership passed -205: ok 14054 # correct SSSR count -205: ok 14055 # ring membership passed -205: ok 14056 # correct SSSR count -205: ok 14057 # ring membership passed -205: ok 14058 # correct SSSR count -205: ok 14059 # ring membership passed -205: ok 14060 # correct SSSR count -205: ok 14061 # ring membership passed -205: ok 14062 # correct SSSR count -205: ok 14063 # ring membership passed -205: ok 14064 # correct SSSR count -205: ok 14065 # ring membership passed -205: ok 14066 # correct SSSR count -205: ok 14067 # ring membership passed -205: ok 14068 # correct SSSR count -205: ok 14069 # ring membership passed -205: ok 14070 # correct SSSR count -205: ok 14071 # ring membership passed -205: ok 14072 # correct SSSR count -205: ok 14073 # ring membership passed -205: ok 14074 # correct SSSR count -205: ok 14075 # ring membership passed -205: ok 14076 # correct ring bond data -205: ok 14077 # correct ring bond data -205: ok 14078 # correct ring bond data -205: ok 14079 # correct ring bond data -205: ok 14080 # correct ring bond data -205: ok 14081 # correct ring bond data -205: ok 14082 # correct ring bond data -205: ok 14083 # correct ring bond data -205: ok 14084 # correct ring bond data -205: ok 14085 # correct ring bond data -205: ok 14086 # correct ring bond data -205: ok 14087 # correct ring bond data -205: ok 14088 # correct ring bond data -205: ok 14089 # correct ring bond data -205: ok 14090 # correct ring bond data -205: ok 14091 # correct ring bond data -205: ok 14092 # correct ring bond data -205: ok 14093 # correct ring bond data -205: ok 14094 # correct ring bond data -205: ok 14095 # correct ring bond data -205: ok 14096 # correct ring bond data -205: ok 14097 # correct ring bond data -205: ok 14098 # correct ring bond data -205: ok 14099 # correct ring bond data -205: ok 14100 # correct ring bond data -205: ok 14101 # correct ring bond data -205: ok 14102 # correct ring bond data -205: ok 14103 # correct ring bond data -205: ok 14104 # correct ring bond data -205: ok 14105 # correct ring bond data -205: ok 14106 # correct ring bond data -205: ok 14107 # SSSR size matches reference -205: ok 14108 # correct SSSR count -205: ok 14109 # ring membership passed -205: ok 14110 # correct SSSR count -205: ok 14111 # ring membership passed -205: ok 14112 # correct SSSR count -205: ok 14113 # ring membership passed -205: ok 14114 # correct SSSR count -205: ok 14115 # ring membership passed -205: ok 14116 # correct SSSR count -205: ok 14117 # ring membership passed -205: ok 14118 # correct SSSR count -205: ok 14119 # ring membership passed -205: ok 14120 # correct SSSR count -205: ok 14121 # ring membership passed -205: ok 14122 # correct SSSR count -205: ok 14123 # ring membership passed -205: ok 14124 # correct SSSR count -205: ok 14125 # ring membership passed -205: ok 14126 # correct SSSR count -205: ok 14127 # ring membership passed -205: ok 14128 # correct SSSR count -205: ok 14129 # ring membership passed -205: ok 14130 # correct SSSR count -205: ok 14131 # ring membership passed -205: ok 14132 # correct SSSR count -205: ok 14133 # ring membership passed -205: ok 14134 # correct SSSR count -205: ok 14135 # ring membership passed -205: ok 14136 # correct SSSR count -205: ok 14137 # ring membership passed -205: ok 14138 # correct SSSR count -205: ok 14139 # ring membership passed -205: ok 14140 # correct SSSR count -205: ok 14141 # ring membership passed -205: ok 14142 # correct SSSR count -205: ok 14143 # ring membership passed -205: ok 14144 # correct SSSR count -205: ok 14145 # ring membership passed -205: ok 14146 # correct SSSR count -205: ok 14147 # ring membership passed -205: ok 14148 # correct SSSR count -205: ok 14149 # ring membership passed -205: ok 14150 # correct SSSR count -205: ok 14151 # ring membership passed -205: ok 14152 # correct SSSR count -205: ok 14153 # ring membership passed -205: ok 14154 # correct SSSR count -205: ok 14155 # ring membership passed -205: ok 14156 # correct SSSR count -205: ok 14157 # ring membership passed -205: ok 14158 # correct SSSR count -205: ok 14159 # ring membership passed -205: ok 14160 # correct SSSR count -205: ok 14161 # ring membership passed -205: ok 14162 # correct SSSR count -205: ok 14163 # ring membership passed -205: ok 14164 # correct ring bond data -205: ok 14165 # correct ring bond data -205: ok 14166 # correct ring bond data -205: ok 14167 # correct ring bond data -205: ok 14168 # correct ring bond data -205: ok 14169 # correct ring bond data -205: ok 14170 # correct ring bond data -205: ok 14171 # correct ring bond data -205: ok 14172 # correct ring bond data -205: ok 14173 # correct ring bond data -205: ok 14174 # correct ring bond data -205: ok 14175 # correct ring bond data -205: ok 14176 # correct ring bond data -205: ok 14177 # correct ring bond data -205: ok 14178 # correct ring bond data -205: ok 14179 # correct ring bond data -205: ok 14180 # correct ring bond data -205: ok 14181 # correct ring bond data -205: ok 14182 # correct ring bond data -205: ok 14183 # correct ring bond data -205: ok 14184 # correct ring bond data -205: ok 14185 # correct ring bond data -205: ok 14186 # correct ring bond data -205: ok 14187 # SSSR size matches reference -205: ok 14188 # correct SSSR count -205: ok 14189 # ring membership passed -205: ok 14190 # correct SSSR count -205: ok 14191 # ring membership passed -205: ok 14192 # correct SSSR count -205: ok 14193 # ring membership passed -205: ok 14194 # correct SSSR count -205: ok 14195 # ring membership passed -205: ok 14196 # correct SSSR count -205: ok 14197 # ring membership passed -205: ok 14198 # correct SSSR count -205: ok 14199 # ring membership passed -205: ok 14200 # correct SSSR count -205: ok 14201 # ring membership passed -205: ok 14202 # correct SSSR count -205: ok 14203 # ring membership passed -205: ok 14204 # correct SSSR count -205: ok 14205 # ring membership passed -205: ok 14206 # correct SSSR count -205: ok 14207 # ring membership passed -205: ok 14208 # correct SSSR count -205: ok 14209 # ring membership passed -205: ok 14210 # correct SSSR count -205: ok 14211 # ring membership passed -205: ok 14212 # correct SSSR count -205: ok 14213 # ring membership passed -205: ok 14214 # correct SSSR count -205: ok 14215 # ring membership passed -205: ok 14216 # correct SSSR count -205: ok 14217 # ring membership passed -205: ok 14218 # correct SSSR count -205: ok 14219 # ring membership passed -205: ok 14220 # correct SSSR count -205: ok 14221 # ring membership passed -205: ok 14222 # correct SSSR count -205: ok 14223 # ring membership passed -205: ok 14224 # correct SSSR count -205: ok 14225 # ring membership passed -205: ok 14226 # correct SSSR count -205: ok 14227 # ring membership passed -205: ok 14228 # correct SSSR count -205: ok 14229 # ring membership passed -205: ok 14230 # correct SSSR count -205: ok 14231 # ring membership passed -205: ok 14232 # correct ring bond data -205: ok 14233 # correct ring bond data -205: ok 14234 # correct ring bond data -205: ok 14235 # correct ring bond data -205: ok 14236 # correct ring bond data -205: ok 14237 # correct ring bond data -205: ok 14238 # correct ring bond data -205: ok 14239 # correct ring bond data -205: ok 14240 # correct ring bond data -205: ok 14241 # correct ring bond data -205: ok 14242 # correct ring bond data -205: ok 14243 # correct ring bond data -205: ok 14244 # correct ring bond data -205: ok 14245 # correct ring bond data -205: ok 14246 # correct ring bond data -205: ok 14247 # correct ring bond data -205: ok 14248 # SSSR size matches reference -205: ok 14249 # correct SSSR count -205: ok 14250 # ring membership passed -205: ok 14251 # correct SSSR count -205: ok 14252 # ring membership passed -205: ok 14253 # correct SSSR count -205: ok 14254 # ring membership passed -205: ok 14255 # correct SSSR count -205: ok 14256 # ring membership passed -205: ok 14257 # correct SSSR count -205: ok 14258 # ring membership passed -205: ok 14259 # correct SSSR count -205: ok 14260 # ring membership passed -205: ok 14261 # correct SSSR count -205: ok 14262 # ring membership passed -205: ok 14263 # correct SSSR count -205: ok 14264 # ring membership passed -205: ok 14265 # correct SSSR count -205: ok 14266 # ring membership passed -205: ok 14267 # correct SSSR count -205: ok 14268 # ring membership passed -205: ok 14269 # correct SSSR count -205: ok 14270 # ring membership passed -205: ok 14271 # correct SSSR count -205: ok 14272 # ring membership passed -205: ok 14273 # correct SSSR count -205: ok 14274 # ring membership passed -205: ok 14275 # correct SSSR count -205: ok 14276 # ring membership passed -205: ok 14277 # correct SSSR count -205: ok 14278 # ring membership passed -205: ok 14279 # correct ring bond data -205: ok 14280 # correct ring bond data -205: ok 14281 # correct ring bond data -205: ok 14282 # correct ring bond data -205: ok 14283 # correct ring bond data -205: ok 14284 # correct ring bond data -205: ok 14285 # correct ring bond data -205: ok 14286 # correct ring bond data -205: ok 14287 # correct ring bond data -205: ok 14288 # correct ring bond data -205: ok 14289 # correct ring bond data -205: ok 14290 # correct ring bond data -205: ok 14291 # correct ring bond data -205: ok 14292 # correct ring bond data -205: ok 14293 # correct ring bond data -205: ok 14294 # correct ring bond data -205: ok 14295 # correct ring bond data -205: ok 14296 # correct ring bond data -205: ok 14297 # correct ring bond data -205: ok 14298 # correct ring bond data -205: ok 14299 # correct ring bond data -205: ok 14300 # correct ring bond data -205: ok 14301 # correct ring bond data -205: ok 14302 # correct ring bond data -205: ok 14303 # correct ring bond data -205: ok 14304 # correct ring bond data -205: ok 14305 # correct ring bond data -205: ok 14306 # correct ring bond data -205: ok 14307 # correct ring bond data -205: ok 14308 # correct ring bond data -205: ok 14309 # correct ring bond data -205: ok 14310 # correct ring bond data -205: ok 14311 # correct ring bond data -205: ok 14312 # correct ring bond data -205: ok 14313 # correct ring bond data -205: ok 14314 # correct ring bond data -205: ok 14315 # correct ring bond data -205: ok 14316 # correct ring bond data -205: ok 14317 # correct ring bond data -205: ok 14318 # correct ring bond data -205: ok 14319 # correct ring bond data -205: ok 14320 # correct ring bond data -205: ok 14321 # correct ring bond data -205: ok 14322 # correct ring bond data -205: ok 14323 # correct ring bond data -205: ok 14324 # correct ring bond data -205: ok 14325 # correct ring bond data -205: ok 14326 # SSSR size matches reference -205: ok 14327 # correct SSSR count -205: ok 14328 # ring membership passed -205: ok 14329 # correct SSSR count -205: ok 14330 # ring membership passed -205: ok 14331 # correct SSSR count -205: ok 14332 # ring membership passed -205: ok 14333 # correct SSSR count -205: ok 14334 # ring membership passed -205: ok 14335 # correct SSSR count -205: ok 14336 # ring membership passed -205: ok 14337 # correct SSSR count -205: ok 14338 # ring membership passed -205: ok 14339 # correct SSSR count -205: ok 14340 # ring membership passed -205: ok 14341 # correct SSSR count -205: ok 14342 # ring membership passed -205: ok 14343 # correct SSSR count -205: ok 14344 # ring membership passed -205: ok 14345 # correct SSSR count -205: ok 14346 # ring membership passed -205: ok 14347 # correct SSSR count -205: ok 14348 # ring membership passed -205: ok 14349 # correct SSSR count -205: ok 14350 # ring membership passed -205: ok 14351 # correct SSSR count -205: ok 14352 # ring membership passed -205: ok 14353 # correct SSSR count -205: ok 14354 # ring membership passed -205: ok 14355 # correct SSSR count -205: ok 14356 # ring membership passed -205: ok 14357 # correct SSSR count -205: ok 14358 # ring membership passed -205: ok 14359 # correct SSSR count -205: ok 14360 # ring membership passed -205: ok 14361 # correct SSSR count -205: ok 14362 # ring membership passed -205: ok 14363 # correct SSSR count -205: ok 14364 # ring membership passed -205: ok 14365 # correct SSSR count -205: ok 14366 # ring membership passed -205: ok 14367 # correct SSSR count -205: ok 14368 # ring membership passed -205: ok 14369 # correct SSSR count -205: ok 14370 # ring membership passed -205: ok 14371 # correct SSSR count -205: ok 14372 # ring membership passed -205: ok 14373 # correct SSSR count -205: ok 14374 # ring membership passed -205: ok 14375 # correct SSSR count -205: ok 14376 # ring membership passed -205: ok 14377 # correct SSSR count -205: ok 14378 # ring membership passed -205: ok 14379 # correct SSSR count -205: ok 14380 # ring membership passed -205: ok 14381 # correct SSSR count -205: ok 14382 # ring membership passed -205: ok 14383 # correct SSSR count -205: ok 14384 # ring membership passed -205: ok 14385 # correct SSSR count -205: ok 14386 # ring membership passed -205: ok 14387 # correct SSSR count -205: ok 14388 # ring membership passed -205: ok 14389 # correct SSSR count -205: ok 14390 # ring membership passed -205: ok 14391 # correct SSSR count -205: ok 14392 # ring membership passed -205: ok 14393 # correct SSSR count -205: ok 14394 # ring membership passed -205: ok 14395 # correct SSSR count -205: ok 14396 # ring membership passed -205: ok 14397 # correct SSSR count -205: ok 14398 # ring membership passed -205: ok 14399 # correct SSSR count -205: ok 14400 # ring membership passed -205: ok 14401 # correct SSSR count -205: ok 14402 # ring membership passed -205: ok 14403 # correct SSSR count -205: ok 14404 # ring membership passed -205: ok 14405 # correct SSSR count -205: ok 14406 # ring membership passed -205: ok 14407 # correct SSSR count -205: ok 14408 # ring membership passed -205: ok 14409 # correct SSSR count -205: ok 14410 # ring membership passed -205: ok 14411 # correct SSSR count -205: ok 14412 # ring membership passed -205: ok 14413 # correct SSSR count -205: ok 14414 # ring membership passed -205: ok 14415 # correct SSSR count -205: ok 14416 # ring membership passed -205: ok 14417 # correct ring bond data -205: ok 14418 # correct ring bond data -205: ok 14419 # correct ring bond data -205: ok 14420 # correct ring bond data -205: ok 14421 # correct ring bond data -205: ok 14422 # correct ring bond data -205: ok 14423 # correct ring bond data -205: ok 14424 # correct ring bond data -205: ok 14425 # correct ring bond data -205: ok 14426 # correct ring bond data -205: ok 14427 # correct ring bond data -205: ok 14428 # correct ring bond data -205: ok 14429 # correct ring bond data -205: ok 14430 # correct ring bond data -205: ok 14431 # correct ring bond data -205: ok 14432 # correct ring bond data -205: ok 14433 # correct ring bond data -205: ok 14434 # correct ring bond data -205: ok 14435 # correct ring bond data -205: ok 14436 # correct ring bond data -205: ok 14437 # correct ring bond data -205: ok 14438 # correct ring bond data -205: ok 14439 # correct ring bond data -205: ok 14440 # correct ring bond data -205: ok 14441 # correct ring bond data -205: ok 14442 # correct ring bond data -205: ok 14443 # correct ring bond data -205: ok 14444 # correct ring bond data -205: ok 14445 # correct ring bond data -205: ok 14446 # correct ring bond data -205: ok 14447 # correct ring bond data -205: ok 14448 # correct ring bond data -205: ok 14449 # correct ring bond data -205: ok 14450 # correct ring bond data -205: ok 14451 # correct ring bond data -205: ok 14452 # correct ring bond data -205: ok 14453 # correct ring bond data -205: ok 14454 # SSSR size matches reference -205: ok 14455 # correct SSSR count -205: ok 14456 # ring membership passed -205: ok 14457 # correct SSSR count -205: ok 14458 # ring membership passed -205: ok 14459 # correct SSSR count -205: ok 14460 # ring membership passed -205: ok 14461 # correct SSSR count -205: ok 14462 # ring membership passed -205: ok 14463 # correct SSSR count -205: ok 14464 # ring membership passed -205: ok 14465 # correct SSSR count -205: ok 14466 # ring membership passed -205: ok 14467 # correct SSSR count -205: ok 14468 # ring membership passed -205: ok 14469 # correct SSSR count -205: ok 14470 # ring membership passed -205: ok 14471 # correct SSSR count -205: ok 14472 # ring membership passed -205: ok 14473 # correct SSSR count -205: ok 14474 # ring membership passed -205: ok 14475 # correct SSSR count -205: ok 14476 # ring membership passed -205: ok 14477 # correct SSSR count -205: ok 14478 # ring membership passed -205: ok 14479 # correct SSSR count -205: ok 14480 # ring membership passed -205: ok 14481 # correct SSSR count -205: ok 14482 # ring membership passed -205: ok 14483 # correct SSSR count -205: ok 14484 # ring membership passed -205: ok 14485 # correct SSSR count -205: ok 14486 # ring membership passed -205: ok 14487 # correct SSSR count -205: ok 14488 # ring membership passed -205: ok 14489 # correct SSSR count -205: ok 14490 # ring membership passed -205: ok 14491 # correct SSSR count -205: ok 14492 # ring membership passed -205: ok 14493 # correct SSSR count -205: ok 14494 # ring membership passed -205: ok 14495 # correct SSSR count -205: ok 14496 # ring membership passed -205: ok 14497 # correct SSSR count -205: ok 14498 # ring membership passed -205: ok 14499 # correct SSSR count -205: ok 14500 # ring membership passed -205: ok 14501 # correct SSSR count -205: ok 14502 # ring membership passed -205: ok 14503 # correct SSSR count -205: ok 14504 # ring membership passed -205: ok 14505 # correct SSSR count -205: ok 14506 # ring membership passed -205: ok 14507 # correct SSSR count -205: ok 14508 # ring membership passed -205: ok 14509 # correct SSSR count -205: ok 14510 # ring membership passed -205: ok 14511 # correct SSSR count -205: ok 14512 # ring membership passed -205: ok 14513 # correct SSSR count -205: ok 14514 # ring membership passed -205: ok 14515 # correct SSSR count -205: ok 14516 # ring membership passed -205: ok 14517 # correct SSSR count -205: ok 14518 # ring membership passed -205: ok 14519 # correct SSSR count -205: ok 14520 # ring membership passed -205: ok 14521 # correct ring bond data -205: ok 14522 # correct ring bond data -205: ok 14523 # correct ring bond data -205: ok 14524 # correct ring bond data -205: ok 14525 # correct ring bond data -205: ok 14526 # correct ring bond data -205: ok 14527 # correct ring bond data -205: ok 14528 # correct ring bond data -205: ok 14529 # correct ring bond data -205: ok 14530 # correct ring bond data -205: ok 14531 # correct ring bond data -205: ok 14532 # correct ring bond data -205: ok 14533 # correct ring bond data -205: ok 14534 # correct ring bond data -205: ok 14535 # correct ring bond data -205: ok 14536 # correct ring bond data -205: ok 14537 # correct ring bond data -205: ok 14538 # correct ring bond data -205: ok 14539 # correct ring bond data -205: ok 14540 # correct ring bond data -205: ok 14541 # correct ring bond data -205: ok 14542 # correct ring bond data -205: ok 14543 # correct ring bond data -205: ok 14544 # correct ring bond data -205: ok 14545 # correct ring bond data -205: ok 14546 # correct ring bond data -205: ok 14547 # SSSR size matches reference -205: ok 14548 # correct SSSR count -205: ok 14549 # ring membership passed -205: ok 14550 # correct SSSR count -205: ok 14551 # ring membership passed -205: ok 14552 # correct SSSR count -205: ok 14553 # ring membership passed -205: ok 14554 # correct SSSR count -205: ok 14555 # ring membership passed -205: ok 14556 # correct SSSR count -205: ok 14557 # ring membership passed -205: ok 14558 # correct SSSR count -205: ok 14559 # ring membership passed -205: ok 14560 # correct SSSR count -205: ok 14561 # ring membership passed -205: ok 14562 # correct SSSR count -205: ok 14563 # ring membership passed -205: ok 14564 # correct SSSR count -205: ok 14565 # ring membership passed -205: ok 14566 # correct SSSR count -205: ok 14567 # ring membership passed -205: ok 14568 # correct SSSR count -205: ok 14569 # ring membership passed -205: ok 14570 # correct SSSR count -205: ok 14571 # ring membership passed -205: ok 14572 # correct SSSR count -205: ok 14573 # ring membership passed -205: ok 14574 # correct SSSR count -205: ok 14575 # ring membership passed -205: ok 14576 # correct SSSR count -205: ok 14577 # ring membership passed -205: ok 14578 # correct SSSR count -205: ok 14579 # ring membership passed -205: ok 14580 # correct SSSR count -205: ok 14581 # ring membership passed -205: ok 14582 # correct SSSR count -205: ok 14583 # ring membership passed -205: ok 14584 # correct SSSR count -205: ok 14585 # ring membership passed -205: ok 14586 # correct SSSR count -205: ok 14587 # ring membership passed -205: ok 14588 # correct SSSR count -205: ok 14589 # ring membership passed -205: ok 14590 # correct SSSR count -205: ok 14591 # ring membership passed -205: ok 14592 # correct SSSR count -205: ok 14593 # ring membership passed -205: ok 14594 # correct SSSR count -205: ok 14595 # ring membership passed -205: ok 14596 # correct SSSR count -205: ok 14597 # ring membership passed -205: ok 14598 # correct SSSR count -205: ok 14599 # ring membership passed -205: ok 14600 # correct ring bond data -205: ok 14601 # correct ring bond data -205: ok 14602 # correct ring bond data -205: ok 14603 # correct ring bond data -205: ok 14604 # correct ring bond data -205: ok 14605 # correct ring bond data -205: ok 14606 # correct ring bond data -205: ok 14607 # correct ring bond data -205: ok 14608 # correct ring bond data -205: ok 14609 # correct ring bond data -205: ok 14610 # correct ring bond data -205: ok 14611 # correct ring bond data -205: ok 14612 # correct ring bond data -205: ok 14613 # correct ring bond data -205: ok 14614 # correct ring bond data -205: ok 14615 # correct ring bond data -205: ok 14616 # correct ring bond data -205: ok 14617 # correct ring bond data -205: ok 14618 # correct ring bond data -205: ok 14619 # correct ring bond data -205: ok 14620 # correct ring bond data -205: ok 14621 # correct ring bond data -205: ok 14622 # correct ring bond data -205: ok 14623 # correct ring bond data -205: ok 14624 # correct ring bond data -205: ok 14625 # correct ring bond data -205: ok 14626 # correct ring bond data -205: ok 14627 # correct ring bond data -205: ok 14628 # correct ring bond data -205: ok 14629 # correct ring bond data -205: ok 14630 # correct ring bond data -205: ok 14631 # correct ring bond data -205: ok 14632 # correct ring bond data -205: ok 14633 # correct ring bond data -205: ok 14634 # correct ring bond data -205: ok 14635 # correct ring bond data -205: ok 14636 # correct ring bond data -205: ok 14637 # correct ring bond data -205: ok 14638 # correct ring bond data -205: ok 14639 # correct ring bond data -205: ok 14640 # correct ring bond data -205: ok 14641 # correct ring bond data -205: ok 14642 # SSSR size matches reference -205: ok 14643 # correct SSSR count -205: ok 14644 # ring membership passed -205: ok 14645 # correct SSSR count -205: ok 14646 # ring membership passed -205: ok 14647 # correct SSSR count -205: ok 14648 # ring membership passed -205: ok 14649 # correct SSSR count -205: ok 14650 # ring membership passed -205: ok 14651 # correct SSSR count -205: ok 14652 # ring membership passed -205: ok 14653 # correct SSSR count -205: ok 14654 # ring membership passed -205: ok 14655 # correct SSSR count -205: ok 14656 # ring membership passed -205: ok 14657 # correct SSSR count -205: ok 14658 # ring membership passed -205: ok 14659 # correct SSSR count -205: ok 14660 # ring membership passed -205: ok 14661 # correct SSSR count -205: ok 14662 # ring membership passed -205: ok 14663 # correct SSSR count -205: ok 14664 # ring membership passed -205: ok 14665 # correct SSSR count -205: ok 14666 # ring membership passed -205: ok 14667 # correct SSSR count -205: ok 14668 # ring membership passed -205: ok 14669 # correct SSSR count -205: ok 14670 # ring membership passed -205: ok 14671 # correct SSSR count -205: ok 14672 # ring membership passed -205: ok 14673 # correct SSSR count -205: ok 14674 # ring membership passed -205: ok 14675 # correct SSSR count -205: ok 14676 # ring membership passed -205: ok 14677 # correct SSSR count -205: ok 14678 # ring membership passed -205: ok 14679 # correct SSSR count -205: ok 14680 # ring membership passed -205: ok 14681 # correct SSSR count -205: ok 14682 # ring membership passed -205: ok 14683 # correct SSSR count -205: ok 14684 # ring membership passed -205: ok 14685 # correct SSSR count -205: ok 14686 # ring membership passed -205: ok 14687 # correct SSSR count -205: ok 14688 # ring membership passed -205: ok 14689 # correct SSSR count -205: ok 14690 # ring membership passed -205: ok 14691 # correct SSSR count -205: ok 14692 # ring membership passed -205: ok 14693 # correct SSSR count -205: ok 14694 # ring membership passed -205: ok 14695 # correct SSSR count -205: ok 14696 # ring membership passed -205: ok 14697 # correct SSSR count -205: ok 14698 # ring membership passed -205: ok 14699 # correct SSSR count -205: ok 14700 # ring membership passed -205: ok 14701 # correct SSSR count -205: ok 14702 # ring membership passed -205: ok 14703 # correct SSSR count -205: ok 14704 # ring membership passed -205: ok 14705 # correct SSSR count -205: ok 14706 # ring membership passed -205: ok 14707 # correct SSSR count -205: ok 14708 # ring membership passed -205: ok 14709 # correct SSSR count -205: ok 14710 # ring membership passed -205: ok 14711 # correct SSSR count -205: ok 14712 # ring membership passed -205: ok 14713 # correct SSSR count -205: ok 14714 # ring membership passed -205: ok 14715 # correct SSSR count -205: ok 14716 # ring membership passed -205: ok 14717 # correct SSSR count -205: ok 14718 # ring membership passed -205: ok 14719 # correct SSSR count -205: ok 14720 # ring membership passed -205: ok 14721 # correct SSSR count -205: ok 14722 # ring membership passed -205: ok 14723 # correct SSSR count -205: ok 14724 # ring membership passed -205: ok 14725 # correct ring bond data -205: ok 14726 # correct ring bond data -205: ok 14727 # correct ring bond data -205: ok 14728 # correct ring bond data -205: ok 14729 # correct ring bond data -205: ok 14730 # correct ring bond data -205: ok 14731 # correct ring bond data -205: ok 14732 # correct ring bond data -205: ok 14733 # correct ring bond data -205: ok 14734 # correct ring bond data -205: ok 14735 # correct ring bond data -205: ok 14736 # correct ring bond data -205: ok 14737 # correct ring bond data -205: ok 14738 # correct ring bond data -205: ok 14739 # correct ring bond data -205: ok 14740 # SSSR size matches reference -205: ok 14741 # correct SSSR count -205: ok 14742 # ring membership passed -205: ok 14743 # correct SSSR count -205: ok 14744 # ring membership passed -205: ok 14745 # correct SSSR count -205: ok 14746 # ring membership passed -205: ok 14747 # correct SSSR count -205: ok 14748 # ring membership passed -205: ok 14749 # correct SSSR count -205: ok 14750 # ring membership passed -205: ok 14751 # correct SSSR count -205: ok 14752 # ring membership passed -205: ok 14753 # correct SSSR count -205: ok 14754 # ring membership passed -205: ok 14755 # correct SSSR count -205: ok 14756 # ring membership passed -205: ok 14757 # correct SSSR count -205: ok 14758 # ring membership passed -205: ok 14759 # correct SSSR count -205: ok 14760 # ring membership passed -205: ok 14761 # correct SSSR count -205: ok 14762 # ring membership passed -205: ok 14763 # correct SSSR count -205: ok 14764 # ring membership passed -205: ok 14765 # correct SSSR count -205: ok 14766 # ring membership passed -205: ok 14767 # correct SSSR count -205: ok 14768 # ring membership passed -205: ok 14769 # correct ring bond data -205: ok 14770 # correct ring bond data -205: ok 14771 # correct ring bond data -205: ok 14772 # correct ring bond data -205: ok 14773 # correct ring bond data -205: ok 14774 # correct ring bond data -205: ok 14775 # correct ring bond data -205: ok 14776 # correct ring bond data -205: ok 14777 # correct ring bond data -205: ok 14778 # correct ring bond data -205: ok 14779 # correct ring bond data -205: ok 14780 # SSSR size matches reference -205: ok 14781 # correct SSSR count -205: ok 14782 # ring membership passed -205: ok 14783 # correct SSSR count -205: ok 14784 # ring membership passed -205: ok 14785 # correct SSSR count -205: ok 14786 # ring membership passed -205: ok 14787 # correct SSSR count -205: ok 14788 # ring membership passed -205: ok 14789 # correct SSSR count -205: ok 14790 # ring membership passed -205: ok 14791 # correct SSSR count -205: ok 14792 # ring membership passed -205: ok 14793 # correct SSSR count -205: ok 14794 # ring membership passed -205: ok 14795 # correct SSSR count -205: ok 14796 # ring membership passed -205: ok 14797 # correct SSSR count -205: ok 14798 # ring membership passed -205: ok 14799 # correct SSSR count -205: ok 14800 # ring membership passed -205: ok 14801 # correct SSSR count -205: ok 14802 # ring membership passed -205: ok 14803 # correct SSSR count -205: ok 14804 # ring membership passed -205: ok 14805 # correct ring bond data -205: ok 14806 # correct ring bond data -205: ok 14807 # correct ring bond data -205: ok 14808 # correct ring bond data -205: ok 14809 # correct ring bond data -205: ok 14810 # correct ring bond data -205: ok 14811 # correct ring bond data -205: ok 14812 # correct ring bond data -205: ok 14813 # SSSR size matches reference -205: ok 14814 # correct SSSR count -205: ok 14815 # ring membership passed -205: ok 14816 # correct SSSR count -205: ok 14817 # ring membership passed -205: ok 14818 # correct SSSR count -205: ok 14819 # ring membership passed -205: ok 14820 # correct SSSR count -205: ok 14821 # ring membership passed -205: ok 14822 # correct SSSR count -205: ok 14823 # ring membership passed -205: ok 14824 # correct SSSR count -205: ok 14825 # ring membership passed -205: ok 14826 # correct SSSR count -205: ok 14827 # ring membership passed -205: ok 14828 # correct SSSR count -205: ok 14829 # ring membership passed -205: ok 14830 # correct SSSR count -205: ok 14831 # ring membership passed -205: ok 14832 # correct SSSR count -205: ok 14833 # ring membership passed -205: ok 14834 # correct ring bond data -205: ok 14835 # correct ring bond data -205: ok 14836 # correct ring bond data -205: ok 14837 # correct ring bond data -205: ok 14838 # correct ring bond data -205: ok 14839 # correct ring bond data -205: ok 14840 # correct ring bond data -205: ok 14841 # correct ring bond data -205: ok 14842 # correct ring bond data -205: ok 14843 # correct ring bond data -205: ok 14844 # correct ring bond data -205: ok 14845 # correct ring bond data -205: ok 14846 # correct ring bond data -205: ok 14847 # correct ring bond data -205: ok 14848 # correct ring bond data -205: ok 14849 # SSSR size matches reference -205: ok 14850 # correct SSSR count -205: ok 14851 # ring membership passed -205: ok 14852 # correct SSSR count -205: ok 14853 # ring membership passed -205: ok 14854 # correct SSSR count -205: ok 14855 # ring membership passed -205: ok 14856 # correct SSSR count -205: ok 14857 # ring membership passed -205: ok 14858 # correct SSSR count -205: ok 14859 # ring membership passed -205: ok 14860 # correct SSSR count -205: ok 14861 # ring membership passed -205: ok 14862 # correct SSSR count -205: ok 14863 # ring membership passed -205: ok 14864 # correct SSSR count -205: ok 14865 # ring membership passed -205: ok 14866 # correct SSSR count -205: ok 14867 # ring membership passed -205: ok 14868 # correct SSSR count -205: ok 14869 # ring membership passed -205: ok 14870 # correct SSSR count -205: ok 14871 # ring membership passed -205: ok 14872 # correct SSSR count -205: ok 14873 # ring membership passed -205: ok 14874 # correct SSSR count -205: ok 14875 # ring membership passed -205: ok 14876 # correct SSSR count -205: ok 14877 # ring membership passed -205: ok 14878 # correct SSSR count -205: ok 14879 # ring membership passed -205: ok 14880 # correct SSSR count -205: ok 14881 # ring membership passed -205: ok 14882 # correct ring bond data -205: ok 14883 # correct ring bond data -205: ok 14884 # correct ring bond data -205: ok 14885 # correct ring bond data -205: ok 14886 # correct ring bond data -205: ok 14887 # correct ring bond data -205: ok 14888 # correct ring bond data -205: ok 14889 # correct ring bond data -205: ok 14890 # correct ring bond data -205: ok 14891 # correct ring bond data -205: ok 14892 # correct ring bond data -205: ok 14893 # SSSR size matches reference -205: ok 14894 # correct SSSR count -205: ok 14895 # ring membership passed -205: ok 14896 # correct SSSR count -205: ok 14897 # ring membership passed -205: ok 14898 # correct SSSR count -205: ok 14899 # ring membership passed -205: ok 14900 # correct SSSR count -205: ok 14901 # ring membership passed -205: ok 14902 # correct SSSR count -205: ok 14903 # ring membership passed -205: ok 14904 # correct SSSR count -205: ok 14905 # ring membership passed -205: ok 14906 # correct SSSR count -205: ok 14907 # ring membership passed -205: ok 14908 # correct SSSR count -205: ok 14909 # ring membership passed -205: ok 14910 # correct SSSR count -205: ok 14911 # ring membership passed -205: ok 14912 # correct SSSR count -205: ok 14913 # ring membership passed -205: ok 14914 # correct SSSR count -205: ok 14915 # ring membership passed -205: ok 14916 # correct SSSR count -205: ok 14917 # ring membership passed -205: ok 14918 # correct SSSR count -205: ok 14919 # ring membership passed -205: ok 14920 # correct ring bond data -205: ok 14921 # correct ring bond data -205: ok 14922 # correct ring bond data -205: ok 14923 # correct ring bond data -205: ok 14924 # correct ring bond data -205: ok 14925 # correct ring bond data -205: ok 14926 # SSSR size matches reference -205: ok 14927 # correct SSSR count -205: ok 14928 # ring membership passed -205: ok 14929 # correct SSSR count -205: ok 14930 # ring membership passed -205: ok 14931 # correct SSSR count -205: ok 14932 # ring membership passed -205: ok 14933 # correct SSSR count -205: ok 14934 # ring membership passed -205: ok 14935 # correct SSSR count -205: ok 14936 # ring membership passed -205: ok 14937 # correct SSSR count -205: ok 14938 # ring membership passed -205: ok 14939 # correct SSSR count -205: ok 14940 # ring membership passed -205: ok 14941 # correct SSSR count -205: ok 14942 # ring membership passed -205: ok 14943 # correct ring bond data -205: ok 14944 # correct ring bond data -205: ok 14945 # correct ring bond data -205: ok 14946 # correct ring bond data -205: ok 14947 # correct ring bond data -205: ok 14948 # correct ring bond data -205: ok 14949 # correct ring bond data -205: ok 14950 # correct ring bond data -205: ok 14951 # correct ring bond data -205: ok 14952 # correct ring bond data -205: ok 14953 # correct ring bond data -205: ok 14954 # correct ring bond data -205: ok 14955 # correct ring bond data -205: ok 14956 # SSSR size matches reference -205: ok 14957 # correct SSSR count -205: ok 14958 # ring membership passed -205: ok 14959 # correct SSSR count -205: ok 14960 # ring membership passed -205: ok 14961 # correct SSSR count -205: ok 14962 # ring membership passed -205: ok 14963 # correct SSSR count -205: ok 14964 # ring membership passed -205: ok 14965 # correct SSSR count -205: ok 14966 # ring membership passed -205: ok 14967 # correct SSSR count -205: ok 14968 # ring membership passed -205: ok 14969 # correct SSSR count -205: ok 14970 # ring membership passed -205: ok 14971 # correct SSSR count -205: ok 14972 # ring membership passed -205: ok 14973 # correct SSSR count -205: ok 14974 # ring membership passed -205: ok 14975 # correct SSSR count -205: ok 14976 # ring membership passed -205: ok 14977 # correct SSSR count -205: ok 14978 # ring membership passed -205: ok 14979 # correct SSSR count -205: ok 14980 # ring membership passed -205: ok 14981 # correct SSSR count -205: ok 14982 # ring membership passed -205: ok 14983 # correct ring bond data -205: ok 14984 # correct ring bond data -205: ok 14985 # correct ring bond data -205: ok 14986 # correct ring bond data -205: ok 14987 # correct ring bond data -205: ok 14988 # correct ring bond data -205: ok 14989 # SSSR size matches reference -205: ok 14990 # correct SSSR count -205: ok 14991 # ring membership passed -205: ok 14992 # correct SSSR count -205: ok 14993 # ring membership passed -205: ok 14994 # correct SSSR count -205: ok 14995 # ring membership passed -205: ok 14996 # correct SSSR count -205: ok 14997 # ring membership passed -205: ok 14998 # correct SSSR count -205: ok 14999 # ring membership passed -205: ok 15000 # correct SSSR count -205: ok 15001 # ring membership passed -205: ok 15002 # correct ring bond data -205: ok 15003 # correct ring bond data -205: ok 15004 # correct ring bond data -205: ok 15005 # correct ring bond data -205: ok 15006 # correct ring bond data -205: ok 15007 # correct ring bond data -205: ok 15008 # SSSR size matches reference -205: ok 15009 # correct SSSR count -205: ok 15010 # ring membership passed -205: ok 15011 # correct SSSR count -205: ok 15012 # ring membership passed -205: ok 15013 # correct SSSR count -205: ok 15014 # ring membership passed -205: ok 15015 # correct SSSR count -205: ok 15016 # ring membership passed -205: ok 15017 # correct SSSR count -205: ok 15018 # ring membership passed -205: ok 15019 # correct SSSR count -205: ok 15020 # ring membership passed -205: ok 15021 # correct ring bond data -205: ok 15022 # correct ring bond data -205: ok 15023 # correct ring bond data -205: ok 15024 # correct ring bond data -205: ok 15025 # correct ring bond data -205: ok 15026 # SSSR size matches reference -205: ok 15027 # correct SSSR count -205: ok 15028 # ring membership passed -205: ok 15029 # correct SSSR count -205: ok 15030 # ring membership passed -205: ok 15031 # correct SSSR count -205: ok 15032 # ring membership passed -205: ok 15033 # correct SSSR count -205: ok 15034 # ring membership passed -205: ok 15035 # correct SSSR count -205: ok 15036 # ring membership passed -205: ok 15037 # correct ring bond data -205: ok 15038 # correct ring bond data -205: ok 15039 # correct ring bond data -205: ok 15040 # correct ring bond data -205: ok 15041 # correct ring bond data -205: ok 15042 # correct ring bond data -205: ok 15043 # correct ring bond data -205: ok 15044 # correct ring bond data -205: ok 15045 # correct ring bond data -205: ok 15046 # correct ring bond data -205: ok 15047 # correct ring bond data -205: ok 15048 # correct ring bond data -205: ok 15049 # correct ring bond data -205: ok 15050 # correct ring bond data -205: ok 15051 # correct ring bond data -205: ok 15052 # correct ring bond data -205: ok 15053 # correct ring bond data -205: ok 15054 # correct ring bond data -205: ok 15055 # correct ring bond data -205: ok 15056 # correct ring bond data -205: ok 15057 # correct ring bond data -205: ok 15058 # SSSR size matches reference -205: ok 15059 # correct SSSR count -205: ok 15060 # ring membership passed -205: ok 15061 # correct SSSR count -205: ok 15062 # ring membership passed -205: ok 15063 # correct SSSR count -205: ok 15064 # ring membership passed -205: ok 15065 # correct SSSR count -205: ok 15066 # ring membership passed -205: ok 15067 # correct SSSR count -205: ok 15068 # ring membership passed -205: ok 15069 # correct SSSR count -205: ok 15070 # ring membership passed -205: ok 15071 # correct SSSR count -205: ok 15072 # ring membership passed -205: ok 15073 # correct SSSR count -205: ok 15074 # ring membership passed -205: ok 15075 # correct SSSR count -205: ok 15076 # ring membership passed -205: ok 15077 # correct SSSR count -205: ok 15078 # ring membership passed -205: ok 15079 # correct SSSR count -205: ok 15080 # ring membership passed -205: ok 15081 # correct SSSR count -205: ok 15082 # ring membership passed -205: ok 15083 # correct SSSR count -205: ok 15084 # ring membership passed -205: ok 15085 # correct SSSR count -205: ok 15086 # ring membership passed -205: ok 15087 # correct SSSR count -205: ok 15088 # ring membership passed -205: ok 15089 # correct SSSR count -205: ok 15090 # ring membership passed -205: ok 15091 # correct SSSR count -205: ok 15092 # ring membership passed -205: ok 15093 # correct SSSR count -205: ok 15094 # ring membership passed -205: ok 15095 # correct ring bond data -205: ok 15096 # correct ring bond data -205: ok 15097 # correct ring bond data -205: ok 15098 # correct ring bond data -205: ok 15099 # correct ring bond data -205: ok 15100 # correct ring bond data -205: ok 15101 # correct ring bond data -205: ok 15102 # correct ring bond data -205: ok 15103 # correct ring bond data -205: ok 15104 # correct ring bond data -205: ok 15105 # correct ring bond data -205: ok 15106 # correct ring bond data -205: ok 15107 # correct ring bond data -205: ok 15108 # correct ring bond data -205: ok 15109 # correct ring bond data -205: ok 15110 # correct ring bond data -205: ok 15111 # correct ring bond data -205: ok 15112 # correct ring bond data -205: ok 15113 # SSSR size matches reference -205: ok 15114 # correct SSSR count -205: ok 15115 # ring membership passed -205: ok 15116 # correct SSSR count -205: ok 15117 # ring membership passed -205: ok 15118 # correct SSSR count -205: ok 15119 # ring membership passed -205: ok 15120 # correct SSSR count -205: ok 15121 # ring membership passed -205: ok 15122 # correct SSSR count -205: ok 15123 # ring membership passed -205: ok 15124 # correct SSSR count -205: ok 15125 # ring membership passed -205: ok 15126 # correct SSSR count -205: ok 15127 # ring membership passed -205: ok 15128 # correct SSSR count -205: ok 15129 # ring membership passed -205: ok 15130 # correct SSSR count -205: ok 15131 # ring membership passed -205: ok 15132 # correct SSSR count -205: ok 15133 # ring membership passed -205: ok 15134 # correct SSSR count -205: ok 15135 # ring membership passed -205: ok 15136 # correct SSSR count -205: ok 15137 # ring membership passed -205: ok 15138 # correct SSSR count -205: ok 15139 # ring membership passed -205: ok 15140 # correct SSSR count -205: ok 15141 # ring membership passed -205: ok 15142 # correct SSSR count -205: ok 15143 # ring membership passed -205: ok 15144 # correct SSSR count -205: ok 15145 # ring membership passed -205: ok 15146 # correct ring bond data -205: ok 15147 # correct ring bond data -205: ok 15148 # correct ring bond data -205: ok 15149 # correct ring bond data -205: ok 15150 # correct ring bond data -205: ok 15151 # correct ring bond data -205: ok 15152 # correct ring bond data -205: ok 15153 # correct ring bond data -205: ok 15154 # correct ring bond data -205: ok 15155 # correct ring bond data -205: ok 15156 # correct ring bond data -205: ok 15157 # correct ring bond data -205: ok 15158 # correct ring bond data -205: ok 15159 # correct ring bond data -205: ok 15160 # correct ring bond data -205: ok 15161 # correct ring bond data -205: ok 15162 # correct ring bond data -205: ok 15163 # correct ring bond data -205: ok 15164 # correct ring bond data -205: ok 15165 # correct ring bond data -205: ok 15166 # correct ring bond data -205: ok 15167 # correct ring bond data -205: ok 15168 # SSSR size matches reference -205: ok 15169 # correct SSSR count -205: ok 15170 # ring membership passed -205: ok 15171 # correct SSSR count -205: ok 15172 # ring membership passed -205: ok 15173 # correct SSSR count -205: ok 15174 # ring membership passed -205: ok 15175 # correct SSSR count -205: ok 15176 # ring membership passed -205: ok 15177 # correct SSSR count -205: ok 15178 # ring membership passed -205: ok 15179 # correct SSSR count -205: ok 15180 # ring membership passed -205: ok 15181 # correct SSSR count -205: ok 15182 # ring membership passed -205: ok 15183 # correct SSSR count -205: ok 15184 # ring membership passed -205: ok 15185 # correct SSSR count -205: ok 15186 # ring membership passed -205: ok 15187 # correct SSSR count -205: ok 15188 # ring membership passed -205: ok 15189 # correct SSSR count -205: ok 15190 # ring membership passed -205: ok 15191 # correct SSSR count -205: ok 15192 # ring membership passed -205: ok 15193 # correct SSSR count -205: ok 15194 # ring membership passed -205: ok 15195 # correct SSSR count -205: ok 15196 # ring membership passed -205: ok 15197 # correct SSSR count -205: ok 15198 # ring membership passed -205: ok 15199 # correct SSSR count -205: ok 15200 # ring membership passed -205: ok 15201 # correct SSSR count -205: ok 15202 # ring membership passed -205: ok 15203 # correct SSSR count -205: ok 15204 # ring membership passed -205: ok 15205 # correct SSSR count -205: ok 15206 # ring membership passed -205: ok 15207 # correct ring bond data -205: ok 15208 # correct ring bond data -205: ok 15209 # correct ring bond data -205: ok 15210 # correct ring bond data -205: ok 15211 # correct ring bond data -205: ok 15212 # correct ring bond data -205: ok 15213 # correct ring bond data -205: ok 15214 # correct ring bond data -205: ok 15215 # correct ring bond data -205: ok 15216 # correct ring bond data -205: ok 15217 # correct ring bond data -205: ok 15218 # correct ring bond data -205: ok 15219 # correct ring bond data -205: ok 15220 # correct ring bond data -205: ok 15221 # correct ring bond data -205: ok 15222 # correct ring bond data -205: ok 15223 # correct ring bond data -205: ok 15224 # correct ring bond data -205: ok 15225 # correct ring bond data -205: ok 15226 # correct ring bond data -205: ok 15227 # correct ring bond data -205: ok 15228 # correct ring bond data -205: ok 15229 # SSSR size matches reference -205: ok 15230 # correct SSSR count -205: ok 15231 # ring membership passed -205: ok 15232 # correct SSSR count -205: ok 15233 # ring membership passed -205: ok 15234 # correct SSSR count -205: ok 15235 # ring membership passed -205: ok 15236 # correct SSSR count -205: ok 15237 # ring membership passed -205: ok 15238 # correct SSSR count -205: ok 15239 # ring membership passed -205: ok 15240 # correct SSSR count -205: ok 15241 # ring membership passed -205: ok 15242 # correct SSSR count -205: ok 15243 # ring membership passed -205: ok 15244 # correct SSSR count -205: ok 15245 # ring membership passed -205: ok 15246 # correct SSSR count -205: ok 15247 # ring membership passed -205: ok 15248 # correct SSSR count -205: ok 15249 # ring membership passed -205: ok 15250 # correct SSSR count -205: ok 15251 # ring membership passed -205: ok 15252 # correct SSSR count -205: ok 15253 # ring membership passed -205: ok 15254 # correct SSSR count -205: ok 15255 # ring membership passed -205: ok 15256 # correct SSSR count -205: ok 15257 # ring membership passed -205: ok 15258 # correct SSSR count -205: ok 15259 # ring membership passed -205: ok 15260 # correct SSSR count -205: ok 15261 # ring membership passed -205: ok 15262 # correct SSSR count -205: ok 15263 # ring membership passed -205: ok 15264 # correct SSSR count -205: ok 15265 # ring membership passed -205: ok 15266 # correct SSSR count -205: ok 15267 # ring membership passed -205: ok 15268 # correct ring bond data -205: ok 15269 # correct ring bond data -205: ok 15270 # correct ring bond data -205: ok 15271 # correct ring bond data -205: ok 15272 # correct ring bond data -205: ok 15273 # correct ring bond data -205: ok 15274 # correct ring bond data -205: ok 15275 # correct ring bond data -205: ok 15276 # correct ring bond data -205: ok 15277 # correct ring bond data -205: ok 15278 # correct ring bond data -205: ok 15279 # correct ring bond data -205: ok 15280 # correct ring bond data -205: ok 15281 # correct ring bond data -205: ok 15282 # correct ring bond data -205: ok 15283 # correct ring bond data -205: ok 15284 # correct ring bond data -205: ok 15285 # correct ring bond data -205: ok 15286 # correct ring bond data -205: ok 15287 # correct ring bond data -205: ok 15288 # correct ring bond data -205: ok 15289 # SSSR size matches reference -205: ok 15290 # correct SSSR count -205: ok 15291 # ring membership passed -205: ok 15292 # correct SSSR count -205: ok 15293 # ring membership passed -205: ok 15294 # correct SSSR count -205: ok 15295 # ring membership passed -205: ok 15296 # correct SSSR count -205: ok 15297 # ring membership passed -205: ok 15298 # correct SSSR count -205: ok 15299 # ring membership passed -205: ok 15300 # correct SSSR count -205: ok 15301 # ring membership passed -205: ok 15302 # correct SSSR count -205: ok 15303 # ring membership passed -205: ok 15304 # correct SSSR count -205: ok 15305 # ring membership passed -205: ok 15306 # correct SSSR count -205: ok 15307 # ring membership passed -205: ok 15308 # correct SSSR count -205: ok 15309 # ring membership passed -205: ok 15310 # correct SSSR count -205: ok 15311 # ring membership passed -205: ok 15312 # correct SSSR count -205: ok 15313 # ring membership passed -205: ok 15314 # correct SSSR count -205: ok 15315 # ring membership passed -205: ok 15316 # correct SSSR count -205: ok 15317 # ring membership passed -205: ok 15318 # correct SSSR count -205: ok 15319 # ring membership passed -205: ok 15320 # correct SSSR count -205: ok 15321 # ring membership passed -205: ok 15322 # correct SSSR count -205: ok 15323 # ring membership passed -205: ok 15324 # correct SSSR count -205: ok 15325 # ring membership passed -205: ok 15326 # correct ring bond data -205: ok 15327 # correct ring bond data -205: ok 15328 # correct ring bond data -205: ok 15329 # correct ring bond data -205: ok 15330 # correct ring bond data -205: ok 15331 # correct ring bond data -205: ok 15332 # correct ring bond data -205: ok 15333 # correct ring bond data -205: ok 15334 # correct ring bond data -205: ok 15335 # correct ring bond data -205: ok 15336 # correct ring bond data -205: ok 15337 # correct ring bond data -205: ok 15338 # correct ring bond data -205: ok 15339 # correct ring bond data -205: ok 15340 # correct ring bond data -205: ok 15341 # correct ring bond data -205: ok 15342 # correct ring bond data -205: ok 15343 # correct ring bond data -205: ok 15344 # SSSR size matches reference -205: ok 15345 # correct SSSR count -205: ok 15346 # ring membership passed -205: ok 15347 # correct SSSR count -205: ok 15348 # ring membership passed -205: ok 15349 # correct SSSR count -205: ok 15350 # ring membership passed -205: ok 15351 # correct SSSR count -205: ok 15352 # ring membership passed -205: ok 15353 # correct SSSR count -205: ok 15354 # ring membership passed -205: ok 15355 # correct SSSR count -205: ok 15356 # ring membership passed -205: ok 15357 # correct SSSR count -205: ok 15358 # ring membership passed -205: ok 15359 # correct SSSR count -205: ok 15360 # ring membership passed -205: ok 15361 # correct SSSR count -205: ok 15362 # ring membership passed -205: ok 15363 # correct SSSR count -205: ok 15364 # ring membership passed -205: ok 15365 # correct SSSR count -205: ok 15366 # ring membership passed -205: ok 15367 # correct SSSR count -205: ok 15368 # ring membership passed -205: ok 15369 # correct SSSR count -205: ok 15370 # ring membership passed -205: ok 15371 # correct SSSR count -205: ok 15372 # ring membership passed -205: ok 15373 # correct SSSR count -205: ok 15374 # ring membership passed -205: ok 15375 # correct SSSR count -205: ok 15376 # ring membership passed -205: ok 15377 # correct ring bond data -205: ok 15378 # correct ring bond data -205: ok 15379 # correct ring bond data -205: ok 15380 # correct ring bond data -205: ok 15381 # correct ring bond data -205: ok 15382 # correct ring bond data -205: ok 15383 # correct ring bond data -205: ok 15384 # correct ring bond data -205: ok 15385 # correct ring bond data -205: ok 15386 # correct ring bond data -205: ok 15387 # correct ring bond data -205: ok 15388 # correct ring bond data -205: ok 15389 # correct ring bond data -205: ok 15390 # correct ring bond data -205: ok 15391 # correct ring bond data -205: ok 15392 # correct ring bond data -205: ok 15393 # SSSR size matches reference -205: ok 15394 # correct SSSR count -205: ok 15395 # ring membership passed -205: ok 15396 # correct SSSR count -205: ok 15397 # ring membership passed -205: ok 15398 # correct SSSR count -205: ok 15399 # ring membership passed -205: ok 15400 # correct SSSR count -205: ok 15401 # ring membership passed -205: ok 15402 # correct SSSR count -205: ok 15403 # ring membership passed -205: ok 15404 # correct SSSR count -205: ok 15405 # ring membership passed -205: ok 15406 # correct SSSR count -205: ok 15407 # ring membership passed -205: ok 15408 # correct SSSR count -205: ok 15409 # ring membership passed -205: ok 15410 # correct SSSR count -205: ok 15411 # ring membership passed -205: ok 15412 # correct SSSR count -205: ok 15413 # ring membership passed -205: ok 15414 # correct SSSR count -205: ok 15415 # ring membership passed -205: ok 15416 # correct SSSR count -205: ok 15417 # ring membership passed -205: ok 15418 # correct SSSR count -205: ok 15419 # ring membership passed -205: ok 15420 # correct SSSR count -205: ok 15421 # ring membership passed -205: ok 15422 # correct SSSR count -205: ok 15423 # ring membership passed -205: ok 15424 # correct ring bond data -205: ok 15425 # correct ring bond data -205: ok 15426 # correct ring bond data -205: ok 15427 # correct ring bond data -205: ok 15428 # correct ring bond data -205: ok 15429 # correct ring bond data -205: ok 15430 # correct ring bond data -205: ok 15431 # correct ring bond data -205: ok 15432 # correct ring bond data -205: ok 15433 # correct ring bond data -205: ok 15434 # correct ring bond data -205: ok 15435 # correct ring bond data -205: ok 15436 # correct ring bond data -205: ok 15437 # correct ring bond data -205: ok 15438 # correct ring bond data -205: ok 15439 # correct ring bond data -205: ok 15440 # correct ring bond data -205: ok 15441 # correct ring bond data -205: ok 15442 # correct ring bond data -205: ok 15443 # SSSR size matches reference -205: ok 15444 # correct SSSR count -205: ok 15445 # ring membership passed -205: ok 15446 # correct SSSR count -205: ok 15447 # ring membership passed -205: ok 15448 # correct SSSR count -205: ok 15449 # ring membership passed -205: ok 15450 # correct SSSR count -205: ok 15451 # ring membership passed -205: ok 15452 # correct SSSR count -205: ok 15453 # ring membership passed -205: ok 15454 # correct SSSR count -205: ok 15455 # ring membership passed -205: ok 15456 # correct SSSR count -205: ok 15457 # ring membership passed -205: ok 15458 # correct SSSR count -205: ok 15459 # ring membership passed -205: ok 15460 # correct SSSR count -205: ok 15461 # ring membership passed -205: ok 15462 # correct SSSR count -205: ok 15463 # ring membership passed -205: ok 15464 # correct SSSR count -205: ok 15465 # ring membership passed -205: ok 15466 # correct SSSR count -205: ok 15467 # ring membership passed -205: ok 15468 # correct SSSR count -205: ok 15469 # ring membership passed -205: ok 15470 # correct SSSR count -205: ok 15471 # ring membership passed -205: ok 15472 # correct SSSR count -205: ok 15473 # ring membership passed -205: ok 15474 # correct SSSR count -205: ok 15475 # ring membership passed -205: ok 15476 # correct SSSR count -205: ok 15477 # ring membership passed -205: ok 15478 # correct ring bond data -205: ok 15479 # correct ring bond data -205: ok 15480 # correct ring bond data -205: ok 15481 # correct ring bond data -205: ok 15482 # correct ring bond data -205: ok 15483 # correct ring bond data -205: ok 15484 # correct ring bond data -205: ok 15485 # correct ring bond data -205: ok 15486 # correct ring bond data -205: ok 15487 # correct ring bond data -205: ok 15488 # correct ring bond data -205: ok 15489 # correct ring bond data -205: ok 15490 # SSSR size matches reference -205: ok 15491 # correct SSSR count -205: ok 15492 # ring membership passed -205: ok 15493 # correct SSSR count -205: ok 15494 # ring membership passed -205: ok 15495 # correct SSSR count -205: ok 15496 # ring membership passed -205: ok 15497 # correct SSSR count -205: ok 15498 # ring membership passed -205: ok 15499 # correct SSSR count -205: ok 15500 # ring membership passed -205: ok 15501 # correct SSSR count -205: ok 15502 # ring membership passed -205: ok 15503 # correct SSSR count -205: ok 15504 # ring membership passed -205: ok 15505 # correct SSSR count -205: ok 15506 # ring membership passed -205: ok 15507 # correct SSSR count -205: ok 15508 # ring membership passed -205: ok 15509 # correct SSSR count -205: ok 15510 # ring membership passed -205: ok 15511 # correct SSSR count -205: ok 15512 # ring membership passed -205: ok 15513 # correct ring bond data -205: ok 15514 # correct ring bond data -205: ok 15515 # correct ring bond data -205: ok 15516 # correct ring bond data -205: ok 15517 # correct ring bond data -205: ok 15518 # correct ring bond data -205: ok 15519 # correct ring bond data -205: ok 15520 # correct ring bond data -205: ok 15521 # correct ring bond data -205: ok 15522 # correct ring bond data -205: ok 15523 # correct ring bond data -205: ok 15524 # correct ring bond data -205: ok 15525 # correct ring bond data -205: ok 15526 # correct ring bond data -205: ok 15527 # correct ring bond data -205: ok 15528 # correct ring bond data -205: ok 15529 # correct ring bond data -205: ok 15530 # correct ring bond data -205: ok 15531 # correct ring bond data -205: ok 15532 # correct ring bond data -205: ok 15533 # correct ring bond data -205: ok 15534 # correct ring bond data -205: ok 15535 # SSSR size matches reference -205: ok 15536 # correct SSSR count -205: ok 15537 # ring membership passed -205: ok 15538 # correct SSSR count -205: ok 15539 # ring membership passed -205: ok 15540 # correct SSSR count -205: ok 15541 # ring membership passed -205: ok 15542 # correct SSSR count -205: ok 15543 # ring membership passed -205: ok 15544 # correct SSSR count -205: ok 15545 # ring membership passed -205: ok 15546 # correct SSSR count -205: ok 15547 # ring membership passed -205: ok 15548 # correct SSSR count -205: ok 15549 # ring membership passed -205: ok 15550 # correct SSSR count -205: ok 15551 # ring membership passed -205: ok 15552 # correct SSSR count -205: ok 15553 # ring membership passed -205: ok 15554 # correct SSSR count -205: ok 15555 # ring membership passed -205: ok 15556 # correct SSSR count -205: ok 15557 # ring membership passed -205: ok 15558 # correct SSSR count -205: ok 15559 # ring membership passed -205: ok 15560 # correct SSSR count -205: ok 15561 # ring membership passed -205: ok 15562 # correct SSSR count -205: ok 15563 # ring membership passed -205: ok 15564 # correct SSSR count -205: ok 15565 # ring membership passed -205: ok 15566 # correct SSSR count -205: ok 15567 # ring membership passed -205: ok 15568 # correct SSSR count -205: ok 15569 # ring membership passed -205: ok 15570 # correct SSSR count -205: ok 15571 # ring membership passed -205: ok 15572 # correct SSSR count -205: ok 15573 # ring membership passed -205: ok 15574 # correct ring bond data -205: ok 15575 # correct ring bond data -205: ok 15576 # correct ring bond data -205: ok 15577 # correct ring bond data -205: ok 15578 # correct ring bond data -205: ok 15579 # correct ring bond data -205: ok 15580 # correct ring bond data -205: ok 15581 # correct ring bond data -205: ok 15582 # correct ring bond data -205: ok 15583 # correct ring bond data -205: ok 15584 # correct ring bond data -205: ok 15585 # correct ring bond data -205: ok 15586 # correct ring bond data -205: ok 15587 # correct ring bond data -205: ok 15588 # correct ring bond data -205: ok 15589 # correct ring bond data -205: ok 15590 # correct ring bond data -205: ok 15591 # correct ring bond data -205: ok 15592 # correct ring bond data -205: ok 15593 # correct ring bond data -205: ok 15594 # SSSR size matches reference -205: ok 15595 # correct SSSR count -205: ok 15596 # ring membership passed -205: ok 15597 # correct SSSR count -205: ok 15598 # ring membership passed -205: ok 15599 # correct SSSR count -205: ok 15600 # ring membership passed -205: ok 15601 # correct SSSR count -205: ok 15602 # ring membership passed -205: ok 15603 # correct SSSR count -205: ok 15604 # ring membership passed -205: ok 15605 # correct SSSR count -205: ok 15606 # ring membership passed -205: ok 15607 # correct SSSR count -205: ok 15608 # ring membership passed -205: ok 15609 # correct SSSR count -205: ok 15610 # ring membership passed -205: ok 15611 # correct SSSR count -205: ok 15612 # ring membership passed -205: ok 15613 # correct SSSR count -205: ok 15614 # ring membership passed -205: ok 15615 # correct SSSR count -205: ok 15616 # ring membership passed -205: ok 15617 # correct SSSR count -205: ok 15618 # ring membership passed -205: ok 15619 # correct SSSR count -205: ok 15620 # ring membership passed -205: ok 15621 # correct SSSR count -205: ok 15622 # ring membership passed -205: ok 15623 # correct SSSR count -205: ok 15624 # ring membership passed -205: ok 15625 # correct SSSR count -205: ok 15626 # ring membership passed -205: ok 15627 # correct SSSR count -205: ok 15628 # ring membership passed -205: ok 15629 # correct SSSR count -205: ok 15630 # ring membership passed -205: ok 15631 # correct SSSR count -205: ok 15632 # ring membership passed -205: ok 15633 # correct ring bond data -205: ok 15634 # correct ring bond data -205: ok 15635 # correct ring bond data -205: ok 15636 # correct ring bond data -205: ok 15637 # correct ring bond data -205: ok 15638 # correct ring bond data -205: ok 15639 # SSSR size matches reference -205: ok 15640 # correct SSSR count -205: ok 15641 # ring membership passed -205: ok 15642 # correct SSSR count -205: ok 15643 # ring membership passed -205: ok 15644 # correct SSSR count -205: ok 15645 # ring membership passed -205: ok 15646 # correct SSSR count -205: ok 15647 # ring membership passed -205: ok 15648 # correct SSSR count -205: ok 15649 # ring membership passed -205: ok 15650 # correct SSSR count -205: ok 15651 # ring membership passed -205: ok 15652 # correct SSSR count -205: ok 15653 # ring membership passed -205: ok 15654 # correct ring bond data -205: ok 15655 # correct ring bond data -205: ok 15656 # correct ring bond data -205: ok 15657 # correct ring bond data -205: ok 15658 # correct ring bond data -205: ok 15659 # correct ring bond data -205: ok 15660 # SSSR size matches reference -205: ok 15661 # correct SSSR count -205: ok 15662 # ring membership passed -205: ok 15663 # correct SSSR count -205: ok 15664 # ring membership passed -205: ok 15665 # correct SSSR count -205: ok 15666 # ring membership passed -205: ok 15667 # correct SSSR count -205: ok 15668 # ring membership passed -205: ok 15669 # correct SSSR count -205: ok 15670 # ring membership passed -205: ok 15671 # correct SSSR count -205: ok 15672 # ring membership passed -205: ok 15673 # correct SSSR count -205: ok 15674 # ring membership passed -205: ok 15675 # correct ring bond data -205: ok 15676 # correct ring bond data -205: ok 15677 # SSSR size matches reference -205: ok 15678 # correct SSSR count -205: ok 15679 # ring membership passed -205: ok 15680 # correct SSSR count -205: ok 15681 # ring membership passed -205: ok 15682 # correct SSSR count -205: ok 15683 # ring membership passed -205: 1..15683 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fhj_0tz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fhk_0u0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fia_0u9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fic_0ul.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fim_cel.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fjy_fjy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fjz_4fj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fk3_325.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fk6_0uj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkj_11k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkr_45k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fks_46k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkt_48k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkv_61k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkw_62k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fl6_uwn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fl9_tmo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4flh_14k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fli_y16.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fll_yz6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fm5_df0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fm7_0up.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fm8_0uq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fnc_hmu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fnt_raf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fny_i3k.sdf -194/229 Test #205: test_ringtest_1 .................. Passed 1.30 sec -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fnz_nzf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fob_0us.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4foc_0uu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fod_0uv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4for_flp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fp1_bfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fps_0ux.sdf -test 206 - Start 206: test_smartstest_1 - -206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" -206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -206: Environment variables: -206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -206: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fqo_az3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fr1_0v2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fr3_0v4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fr6_0v3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fr8_tng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fs3_0we.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fse_0va.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fsl_0vb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fsm_hk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fsq_hk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fsr_hkc.sdf -206: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fst_hk4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fsu_hk5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fsy_hk7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ft0_hk9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ft5_h2k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ft7_h3k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fta_h5k.sdf -61: 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molecule passed tests -206: ok 16 # molecule passed tests -206: ok 17 # molecule passed tests -206: ok 18 # molecule passed tests -206: ok 19 # molecule passed tests -206: ok 20 # molecule passed tests -206: ok 21 # molecule passed tests -206: ok 22 # molecule passed tests -206: ok 23 # molecule passed tests -206: ok 24 # molecule passed tests -206: ok 25 # molecule passed tests -206: ok 26 # molecule passed tests -206: ok 27 # molecule passed tests -206: ok 28 # molecule passed tests -206: ok 29 # molecule passed tests -206: ok 30 # molecule passed tests -206: ok 31 # molecule passed tests -206: ok 32 # molecule passed tests -206: ok 33 # molecule passed tests -206: ok 34 # molecule passed tests -206: ok 35 # molecule passed tests -206: ok 36 # molecule passed tests -206: ok 37 # molecule passed tests -206: ok 38 # molecule passed tests -206: ok 39 # molecule passed tests -206: ok 40 # molecule passed tests -206: ok 41 # molecule passed tests -206: ok 42 # molecule passed tests -206: ok 43 # molecule passed tests -206: ok 44 # molecule passed tests -206: ok 45 # molecule passed tests -206: ok 46 # molecule passed tests -206: ok 47 # molecule passed tests -206: ok 48 # molecule passed tests -206: ok 49 # molecule passed tests -206: ok 50 # molecule passed tests -206: ok 51 # molecule passed tests -206: ok 52 # molecule passed tests -206: ok 53 # molecule passed tests -206: ok 54 # molecule passed tests -206: ok 55 # molecule passed tests -206: ok 56 # molecule passed tests -206: ok 57 # molecule passed tests -206: ok 58 # molecule passed tests -206: ok 59 # molecule passed tests -206: ok 60 # molecule passed tests -206: ok 61 # molecule passed tests -206: ok 62 # molecule passed tests -206: ok 63 # molecule passed tests -206: ok 64 # molecule passed tests -206: ok 65 # molecule passed tests -206: ok 66 # molecule passed tests -206: ok 67 # molecule passed tests -206: ok 68 # molecule passed tests -206: ok 69 # molecule passed tests -206: ok 70 # molecule passed tests -206: ok 71 # molecule passed tests -206: ok 72 # molecule passed tests -206: ok 73 # molecule passed tests -206: ok 74 # molecule passed tests -206: ok 75 # molecule passed tests -206: ok 76 # molecule passed tests -206: ok 77 # molecule passed tests -206: ok 78 # molecule passed tests -206: ok 79 # molecule passed tests -206: ok 80 # molecule passed tests -206: ok 81 # molecule passed tests -206: ok 82 # molecule passed tests -206: ok 83 # molecule passed tests -206: ok 84 # molecule passed tests -206: ok 85 # molecule passed tests -206: ok 86 # molecule passed tests -206: ok 87 # molecule passed tests -206: ok 88 # molecule passed tests -206: ok 89 # molecule passed tests -206: ok 90 # molecule passed tests -206: ok 91 # molecule passed tests -206: ok 92 # molecule passed tests -206: ok 93 # molecule passed tests -206: ok 94 # molecule passed tests -206: ok 95 # molecule passed tests -206: ok 96 # molecule passed tests -206: ok 97 # molecule passed tests -206: ok 98 # molecule 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passed tests -206: ok 126 # molecule passed tests -206: ok 127 # molecule passed tests -206: ok 128 # molecule passed tests -206: ok 129 # molecule passed tests -206: ok 130 # molecule passed tests -206: ok 131 # molecule passed tests -206: ok 132 # molecule passed tests -206: ok 133 # molecule passed tests -206: ok 134 # molecule passed tests -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gi4_0ex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gi7_0jr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gih_0x5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gii_0x6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gim_psu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4giu_636.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h2t_g5a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h2v_h2v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h30_0zd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h38_0yx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3a_0yy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3c_0yz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3f_10o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3g_10q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3i_10v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3j_10w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h42_11e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h49_l29.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4c_10d.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4d_10e.sdf -206: ok 135 # molecule passed tests -206: ok 136 # molecule passed tests -206: ok 137 # molecule passed tests -206: ok 138 # molecule passed tests -206: ok 139 # molecule passed tests -206: ok 140 # molecule passed tests -206: ok 141 # molecule passed tests -206: ok 142 # molecule passed tests -206: ok 143 # molecule passed tests -206: ok 144 # molecule passed tests -206: ok 145 # molecule passed tests -206: ok 146 # molecule passed tests -206: ok 147 # molecule passed tests -206: ok 148 # molecule passed tests -206: ok 149 # molecule passed tests -206: ok 150 # molecule passed tests -206: ok 151 # molecule passed tests -206: ok 152 # molecule passed tests -206: ok 153 # molecule passed tests -206: ok 154 # molecule passed tests -206: ok 155 # molecule passed tests -206: ok 156 # molecule passed tests -206: ok 157 # molecule passed tests -206: ok 158 # molecule passed tests -206: ok 159 # molecule passed tests -206: ok 160 # molecule passed tests -206: ok 161 # molecule passed tests -206: ok 162 # molecule passed tests -206: ok 163 # molecule passed tests -206: ok 164 # molecule passed tests -206: ok 165 # molecule passed tests -206: ok 166 # molecule passed tests -206: ok 167 # molecule passed tests -206: ok 168 # molecule passed tests -206: ok 169 # molecule passed tests -206: ok 170 # molecule passed tests -206: ok 171 # molecule passed tests -206: ok 172 # molecule passed tests -206: ok 173 # molecule passed tests -206: ok 174 # molecule passed tests -206: ok 175 # molecule passed tests -206: ok 176 # molecule passed tests -206: ok 177 # molecule passed tests -206: ok 178 # molecule passed tests -206: ok 179 # molecule passed tests -206: ok 180 # molecule passed tests -206: ok 181 # molecule passed tests -206: ok 182 # molecule passed tests -206: ok 183 # molecule passed tests -206: ok 184 # molecule passed tests -206: ok 185 # molecule passed tests -206: ok 186 # molecule passed tests -206: ok 187 # molecule passed tests -206: ok 188 # molecule passed tests -206: ok 189 # molecule passed tests -206: ok 190 # molecule passed tests -206: ok 191 # molecule passed tests -206: ok 192 # molecule passed tests -206: ok 193 # molecule passed tests -206: ok 194 # molecule passed tests -206: ok 195 # molecule passed tests -206: ok 196 # molecule passed tests -206: ok 197 # molecule passed tests -206: ok 198 # molecule passed tests -206: ok 199 # molecule passed tests -206: ok 200 # molecule passed tests -206: ok 201 # molecule passed tests -206: ok 202 # molecule passed tests -206: ok 203 # molecule passed tests -206: ok 204 # molecule passed tests -206: ok 205 # molecule passed tests -206: ok 206 # molecule passed tests -206: ok 207 # molecule passed tests -206: ok 208 # molecule passed tests -206: ok 209 # molecule passed tests -206: ok 210 # molecule passed tests -206: ok 211 # molecule passed tests -206: ok 212 # molecule passed tests -206: ok 213 # molecule passed tests -206: ok 214 # molecule passed tests -206: ok 215 # molecule passed tests -206: ok 216 # molecule passed tests -206: ok 217 # molecule passed tests -206: ok 218 # molecule passed tests -206: ok 219 # molecule passed tests -206: ok 220 # molecule passed tests -206: ok 221 # molecule passed tests -206: ok 222 # molecule passed tests -206: ok 223 # molecule passed tests -206: ok 224 # molecule passed tests -206: ok 225 # molecule passed tests -206: ok 226 # molecule passed tests -206: ok 227 # molecule passed tests -206: ok 228 # molecule passed tests -206: ok 229 # molecule passed tests -206: ok 230 # molecule passed tests -206: ok 231 # molecule passed tests -206: ok 232 # molecule passed tests -206: ok 233 # molecule passed tests -206: ok 234 # molecule passed tests -206: ok 235 # molecule passed tests -206: ok 236 # molecule passed tests -206: ok 237 # molecule passed tests -206: ok 238 # molecule passed tests -206: ok 239 # molecule passed tests -206: ok 240 # molecule passed tests -206: ok 241 # molecule passed tests -206: ok 242 # molecule passed tests -206: ok 243 # molecule passed tests -206: ok 244 # molecule passed tests -206: ok 245 # molecule passed tests -206: ok 246 # molecule passed tests -206: ok 247 # molecule passed tests -206: ok 248 # molecule passed tests -206: ok 249 # molecule passed tests -206: ok 250 # molecule passed tests -206: ok 251 # molecule passed tests -206: ok 252 # molecule passed tests -206: ok 253 # molecule passed tests -206: ok 254 # molecule passed tests -206: ok 255 # molecule passed tests -206: ok 256 # molecule passed tests -206: ok 257 # molecule passed tests -206: ok 258 # molecule passed tests -206: ok 259 # molecule passed tests -206: ok 260 # molecule passed tests -206: ok 261 # molecule passed tests -206: ok 262 # molecule passed tests -206: ok 263 # molecule passed tests -206: ok 264 # molecule passed tests -206: ok 265 # molecule passed tests -206: ok 266 # molecule passed tests -206: ok 267 # molecule passed tests -206: ok 268 # molecule passed tests -206: ok 269 # molecule passed tests -206: ok 270 # molecule passed tests -206: ok 271 # molecule passed tests -206: ok 272 # molecule passed tests -206: 1..272 -182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) -182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) -182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) -182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) -182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) -182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) -182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) -182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) -182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) -182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) -182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) -182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) -182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) -182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) -182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) -182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) -182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) -182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) -182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) -182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) -182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) -182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) -182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) -182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) -182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) -182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) -182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) -182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) -182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) -182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) -182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) -182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) -182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) -182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) -182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) -182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) -182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) -182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4e_10g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4m_494.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4o_506.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h55_bdr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h58_10z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h5e_ipr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h5w_bet.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h6o_nee.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h71_pxe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h76_10b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h7c_10h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h80_04t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h81_wj2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h84_y38.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h85_hri.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h8i_11w.sdf -195/229 Test #206: test_smartstest_1 ................ Passed 2.41 sec -test 207 - Start 207: test_smartsparse_1 - -207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" -207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -207: Environment variables: -207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -207: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h96_14q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h97_53s.sdf -207: # Testing SMARTS Parsing... -207: ok 1 -207: ok 2 -207: ok 3 -207: ok 4 -207: ok 5 -207: ok 6 -207: ok 7 -207: ok 8 -207: ok 9 -207: ok 10 -207: ok 11 -207: ok 12 -207: ok 13 -207: ok 14 -207: ok 15 -207: ok 16 -207: ok 17 -207: ok 18 -207: ok 19 -207: ok 20 -207: ok 21 -207: ok 22 -207: ok 23 -207: ok 24 -207: ok 25 -207: ok 26 -207: ok 27 -207: ok 28 -207: ok 29 -207: ok 30 -207: ok 31 -207: ok 32 -207: ok 33 -207: ok 34 -207: ok 35 -207: ok 36 -207: ok 37 -207: ok 38 -207: ok 39 -207: ok 40 -207: ok 41 -207: ok 42 -207: ok 43 -207: ok 44 -207: ok 45 -207: ok 46 -207: ok 47 -207: ok 48 -207: ok 49 -207: ok 50 -207: ok 51 -207: ok 52 -207: ok 53 -207: ok 54 -207: ok 55 -207: ok 56 -207: ok 57 -207: ok 58 -207: ok 59 -207: ok 60 -207: ok 61 -207: ok 62 -207: ok 63 -207: ok 64 -207: ok 65 -207: ok 66 -207: ok 67 -207: ok 68 -207: ok 69 -207: ok 70 -207: ok 71 -207: ok 72 -207: ok 73 -207: ok 74 -207: ok 75 -207: ok 76 -207: ok 77 -207: ok 78 -207: ok 79 -207: ok 80 -207: ok 81 -207: ok 82 -207: ok 83 -207: ok 84 -207: ok 85 -207: ok 86 -207: ok 87 -207: ok 88 -207: ok 89 -207: ok 90 -207: ok 91 -207: ok 92 -207: ok 93 -207: ok 94 -207: ok 95 -207: ok 96 -207: ok 97 -207: ok 98 -207: ok 99 -207: ok 100 -207: ok 101 -207: ok 102 -207: ok 103 -207: ok 104 -207: ok 105 -207: ok 106 -207: ok 107 -207: ok 108 -207: ok 109 -207: ok 110 -207: ok 111 -207: ok 112 -207: ok 113 -207: ok 114 -207: ok 115 -207: ok 116 -207: ok 117 -207: ok 118 -207: ok 119 -207: ok 120 -207: ok 121 -207: ok 122 -207: ok 123 -207: ok 124 -207: ok 125 -207: ok 126 -207: ok 127 -207: ok 128 -207: ok 129 -207: ok 130 -207: ok 131 -207: ok 132 -207: ok 133 -207: ok 134 -207: ok 135 -207: ok 136 -207: ok 137 -207: ok 138 -207: ok 139 -207: ok 140 -207: ok 141 -207: ok 142 -207: ok 143 -207: ok 144 -207: ok 145 -207: ok 146 -207: ok 147 -207: ok 148 -207: ok 149 -207: ok 150 -207: ok 151 -207: ok 152 -207: ok 153 -207: ok 154 -207: ok 155 -207: ok 156 -207: ok 157 -207: ok 158 -207: ok 159 -207: ok 160 -207: ok 161 -207: ok 162 -207: ok 163 -207: ok 164 -207: ok 165 -207: ok 166 -207: ok 167 -207: ok 168 -207: ok 169 -207: ok 170 -207: ok 171 -207: ok 172 -207: ok 173 -207: ok 174 -207: ok 175 -207: ok 176 -207: ok 177 -207: ok 178 -207: ok 179 -207: ok 180 -207: ok 181 -207: ok 182 -207: ok 183 -207: ok 184 -207: ok 185 -207: ok 186 -207: ok 187 -207: ok 188 -207: ok 189 -207: ok 190 -207: ok 191 -207: ok 192 -207: ok 193 -207: ok 194 -207: ok 195 -207: ok 196 -207: ok 197 -207: ok 198 -207: ok 199 -207: ok 200 -207: ok 201 -207: ok 202 -207: ok 203 -207: ok 204 -207: ok 205 -207: ok 206 -207: ok 207 -207: ok 208 -207: ok 209 -207: ok 210 -207: ok 211 -207: ok 212 -207: ok 213 -207: ok 214 -207: ok 215 -207: ok 216 -207: ok 217 -207: ok 218 -207: ok 219 -207: ok 220 -207: ok 221 -207: ok 222 -207: ok 223 -207: ok 224 -207: ok 225 -207: ok 226 -207: ok 227 -207: ok 228 -207: 1..228 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h9g_14j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hai_i23.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hbm_0y7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hco_imw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hcq_gn1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hct_18r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hd8_pit.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hda_stl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hdc_13y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hee_14r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hej_14d.sdf -196/229 Test #207: test_smartsparse_1 ............... Passed 0.18 sec -test 208 - Start 208: test_smilesmatch_1 - -208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" -208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -208: Environment variables: -208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -208: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4heu_15j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hev_axm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hf4_15h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hfn_ciy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hfr_14m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hge_15v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hgf_syn.sdf -208: -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hgl_0yo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hgs_15g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hhy_15r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hhz_15s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hib_16b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hiq_16v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hj2_lz6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hjl_15o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hjo_aq4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hju_16l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hjx_f2y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hkp_tkw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hky_fpm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hky_sfr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hl5_15w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hlc_t05.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hld_16t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hle_17v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hlf_15z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hlg_20b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hlm_16s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hlw_17w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm1_1on.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm2_16m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm3_pyj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm4_16n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm6_16q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm8_16r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmb_pzz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmh_f94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmn_16j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmt_nnv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmu_wub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hn2_0ej.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hnc_0ut.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hnf_16w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hnx_g4p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hof_18h.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4huo_rs8.sdf -208: # Testing SMILES self-matching using SMARTS... -208: ok 1 # SMARTS matched the SMILES molecule -208: ok 2 # SMARTS matched the SMILES molecule -208: ok 3 # SMARTS matched the SMILES molecule -208: ok 4 # SMARTS matched the SMILES molecule -208: ok 5 # SMARTS matched the SMILES molecule -208: ok 6 # SMARTS matched the SMILES molecule -208: ok 7 # SMARTS matched the SMILES molecule -208: ok 8 # SMARTS matched the SMILES molecule -208: ok 9 # SMARTS matched the SMILES molecule -208: ok 10 # SMARTS matched the SMILES molecule -208: ok 11 # SMARTS matched the SMILES molecule -208: ok 12 # SMARTS matched the SMILES molecule -208: ok 13 # SMARTS matched the SMILES molecule -208: ok 14 # SMARTS matched the SMILES molecule -208: ok 15 # SMARTS matched the SMILES molecule -208: ok 16 # SMARTS matched the SMILES molecule -208: ok 17 # SMARTS matched the SMILES molecule -208: ok 18 # SMARTS matched the SMILES molecule -208: ok 19 # SMARTS matched the SMILES molecule -208: ok 20 # SMARTS matched the SMILES molecule -208: ok 21 # SMARTS matched the SMILES molecule -208: ok 22 # SMARTS matched the SMILES molecule -208: ok 23 # SMARTS matched the SMILES molecule -208: ok 24 # SMARTS matched the SMILES molecule -208: ok 25 # SMARTS matched the SMILES molecule -208: ok 26 # SMARTS matched the SMILES molecule -208: ok 27 # SMARTS matched the SMILES molecule -208: ok 28 # SMARTS matched the SMILES molecule -208: ok 29 # SMARTS matched the SMILES molecule -208: ok 30 # SMARTS matched the SMILES molecule -208: ok 31 # SMARTS matched the SMILES molecule -208: ok 32 # SMARTS matched the SMILES molecule -208: ok 33 # SMARTS matched the SMILES molecule -208: ok 34 # SMARTS matched the SMILES molecule -208: ok 35 # SMARTS matched the SMILES molecule -208: ok 36 # SMARTS matched the SMILES molecule -208: ok 37 # SMARTS matched the SMILES molecule -208: ok 38 # SMARTS matched the SMILES molecule -208: ok 39 # SMARTS matched the SMILES molecule -208: ok 40 # SMARTS matched the SMILES molecule -208: ok 41 # SMARTS matched the SMILES molecule -208: ok 42 # SMARTS matched the SMILES molecule -208: ok 43 # SMARTS matched the SMILES molecule -208: ok 44 # SMARTS matched the SMILES molecule -208: ok 45 # SMARTS matched the SMILES molecule -208: ok 46 # SMARTS matched the SMILES molecule -208: ok 47 # SMARTS matched the SMILES molecule -208: ok 48 # SMARTS matched the SMILES molecule -208: ok 49 # SMARTS matched the SMILES molecule -208: ok 50 # SMARTS matched the SMILES molecule -208: ok 51 # SMARTS matched the SMILES molecule -208: ok 52 # SMARTS matched the SMILES molecule -208: ok 53 # SMARTS matched the SMILES molecule -208: ok 54 # SMARTS matched the SMILES molecule -208: ok 55 # SMARTS matched the SMILES molecule -208: ok 56 # SMARTS matched the SMILES molecule -208: ok 57 # SMARTS matched the SMILES molecule -208: ok 58 # SMARTS matched the SMILES molecule -208: ok 59 # SMARTS matched the SMILES molecule -208: ok 60 # SMARTS matched the SMILES molecule -208: ok 61 # SMARTS matched the SMILES molecule -208: ok 62 # SMARTS matched the SMILES molecule -208: ok 63 # SMARTS matched the SMILES molecule -208: ok 64 # SMARTS matched the SMILES molecule -208: ok 65 # SMARTS matched the SMILES molecule -208: ok 66 # SMARTS matched the SMILES molecule -208: ok 67 # SMARTS matched the SMILES molecule -208: ok 68 # SMARTS matched the SMILES molecule -208: ok 69 # SMARTS matched the SMILES molecule -208: ok 70 # SMARTS matched the SMILES molecule -208: ok 71 # SMARTS matched the SMILES molecule -208: ok 72 # SMARTS matched the SMILES molecule -208: ok 73 # SMARTS matched the SMILES molecule -208: ok 74 # SMARTS matched the SMILES molecule -208: ok 75 # SMARTS matched the SMILES molecule -208: ok 76 # SMARTS matched the SMILES molecule -208: ok 77 # SMARTS matched the SMILES molecule -208: ok 78 # SMARTS matched the SMILES molecule -208: ok 79 # SMARTS matched the SMILES molecule -208: ok 80 # SMARTS matched the SMILES molecule -208: ok 81 # SMARTS matched the SMILES molecule -208: ok 82 # SMARTS matched the SMILES molecule -208: ok 83 # SMARTS matched the SMILES molecule -208: ok 84 # SMARTS matched the SMILES molecule -208: ok 85 # SMARTS matched the SMILES molecule -208: ok 86 # SMARTS matched the SMILES molecule -208: ok 87 # SMARTS matched the SMILES molecule -208: ok 88 # SMARTS matched the SMILES molecule -208: ok 89 # SMARTS matched the SMILES molecule -208: ok 90 # SMARTS matched the SMILES molecule -208: ok 91 # SMARTS matched the SMILES molecule -208: ok 92 # SMARTS matched the SMILES molecule -208: ok 93 # SMARTS matched the SMILES molecule -208: ok 94 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hup_19m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hur_aco.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivc_1j6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivd_15t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivp_i51.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivq_i43.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivr_n50.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivw_1gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ivy_1gt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iw1_fud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iw6_1gu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iwd_1jc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iwo_1h4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iwq_1fv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iwv_1j9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ixc_1jd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ixd_1hv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ixg_ixg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ixh_q21.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ixu_38i.sdf -179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -179: ok 2 # gradients -179: ok 3 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ixv_xa1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iyg_1hu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iz0_2bi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4izy_1j2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j03_fvs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j0p_1h8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j0z_1h5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j17_1hq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j1c_1ho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j1e_1hm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j1p_1k0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j1r_i5r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j21_aj6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j22_aj7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j2t_1ht.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j36_1hr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3d_1js.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3e_nut.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3j_d3c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3l_aj5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3m_aj8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j51_n75.sdf -183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) -183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -61: 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0.01) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) -180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) -180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) -180: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) -180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) -180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) -180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) -180: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) -180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) -180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) -180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) -180: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) -180: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) -180: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) -180: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) -180: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) -180: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) -180: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) -180: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) -180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) -180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) -180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ksg_920.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ksh_htt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ksp_1su.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ksq_1sw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ktc_1x3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ktf_1tm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ktj_ktj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ktk_ktk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ktl_1cq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ktn_mju.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kup_1tz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kuv_mb6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kuw_mb2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kuy_mb4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kv0_mb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kv8_1wt.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 25 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kvd_1ss.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kvi_1sv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kvw_jf4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kw5_1w6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kwd_jf2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kwf_3ak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kwg_2ak.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kwp_exx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kxl_6c6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kxm_6ia.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kxn_6k6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kxw_dx5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kxy_1u0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ky2_1w3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ky4_04j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kyv_1q9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz0_1uj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz3_1u1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz4_4a1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz5_1u3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz6_zb6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz7_1u5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kz8_1u6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kza_nz9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kzb_nz2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kzc_1uk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4kzi_zj0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l02_1v2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l09_1ur.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0b_1ut.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0i_1uw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0s_1uz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0t_1v0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l0v_1v1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l10_a63.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l19_1ua.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l1t_1wz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l1w_str.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l23_x6k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2f_1v3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2g_1v4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2k_1v8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2o_1dd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2x_yl2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l2y_xxk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l31_f08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l32_1vf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l33_f70.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l34_1vg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l3p_1uh.sdf -180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) -180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) -180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) -180: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) -180: ok 4 # gradients -180: ok 5 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : fiybiy.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l3q_926.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l42_5fi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l4m_1xd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l4z_d5x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l50_d8x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l51_hsx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l52_1ul.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l53_1uo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l59_1vz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l5b_1ux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6b_1vs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6c_0bt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6g_cnl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6q_1wu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6s_1wq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l6z_1dc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l70_1v9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7b_1vv.sdf -208: ok 95 # SMARTS matched the SMILES molecule -208: ok 96 # SMARTS matched the SMILES molecule -208: ok 97 # SMARTS matched the SMILES molecule -208: ok 98 # SMARTS matched the SMILES molecule -208: ok 99 # SMARTS matched the SMILES molecule -208: ok 100 # SMARTS matched the SMILES molecule -208: ok 101 # SMARTS matched the SMILES molecule -208: ok 102 # SMARTS matched the SMILES molecule -208: ok 103 # SMARTS matched the SMILES molecule -208: ok 104 # SMARTS matched the SMILES molecule -208: ok 105 # SMARTS matched the SMILES molecule -208: ok 106 # SMARTS matched the SMILES molecule -208: ok 107 # SMARTS matched the SMILES molecule -208: ok 108 # SMARTS matched the SMILES molecule -208: ok 109 # SMARTS matched the SMILES molecule -208: ok 110 # SMARTS matched the SMILES molecule -208: ok 111 # SMARTS matched the SMILES molecule -208: ok 112 # SMARTS matched the SMILES molecule -208: ok 113 # SMARTS matched the SMILES molecule -208: ok 114 # SMARTS matched the SMILES molecule -208: ok 115 # SMARTS matched the SMILES molecule -208: ok 116 # SMARTS matched the SMILES molecule -208: ok 117 # SMARTS matched the SMILES molecule -208: ok 118 # SMARTS matched the SMILES molecule -208: ok 119 # SMARTS matched the SMILES molecule -208: ok 120 # SMARTS matched the SMILES molecule -208: ok 121 # SMARTS matched the SMILES molecule -208: ok 122 # SMARTS matched the SMILES molecule -208: ok 123 # SMARTS matched the SMILES molecule -208: ok 124 # SMARTS matched the SMILES molecule -208: ok 125 # SMARTS matched the SMILES molecule -208: ok 126 # SMARTS matched the SMILES molecule -208: ok 127 # SMARTS matched the SMILES molecule -208: ok 128 # SMARTS matched the SMILES molecule -208: ok 129 # SMARTS matched the SMILES molecule -208: ok 130 # SMARTS matched the SMILES molecule -208: ok 131 # SMARTS matched the SMILES molecule -208: ok 132 # SMARTS matched the SMILES molecule -208: ok 133 # SMARTS matched the SMILES molecule -208: ok 134 # SMARTS matched the SMILES molecule -208: ok 135 # SMARTS matched the SMILES molecule -208: ok 136 # SMARTS matched the SMILES molecule -208: ok 137 # SMARTS matched the SMILES molecule -208: ok 138 # SMARTS matched the SMILES molecule -208: ok 139 # SMARTS matched the SMILES molecule -208: ok 140 # SMARTS matched the SMILES molecule -208: ok 141 # SMARTS matched the SMILES molecule -208: ok 142 # SMARTS matched the SMILES molecule -208: ok 143 # SMARTS matched the SMILES molecule -208: ok 144 # SMARTS matched the SMILES molecule -208: ok 145 # SMARTS matched the SMILES molecule -208: ok 146 # SMARTS matched the SMILES molecule -208: ok 147 # SMARTS matched the SMILES molecule -208: ok 148 # SMARTS matched the SMILES molecule -208: ok 149 # SMARTS matched the SMILES molecule -208: ok 150 # SMARTS matched the SMILES molecule -208: ok 151 # SMARTS matched the SMILES molecule -208: ok 152 # SMARTS matched the SMILES molecule -208: ok 153 # SMARTS matched the SMILES molecule -208: ok 154 # SMARTS matched the SMILES molecule -208: ok 155 # SMARTS matched the SMILES molecule -208: ok 156 # SMARTS matched the SMILES molecule -208: ok 157 # SMARTS matched the SMILES molecule -208: ok 158 # SMARTS matched the SMILES molecule -208: ok 159 # SMARTS matched the SMILES molecule -208: ok 160 # SMARTS matched the SMILES molecule -208: ok 161 # SMARTS matched the SMILES molecule -208: ok 162 # SMARTS matched the SMILES molecule -208: ok 163 # SMARTS matched the SMILES molecule -208: ok 164 # SMARTS matched the SMILES molecule -208: ok 165 # SMARTS matched the SMILES molecule -208: ok 166 # SMARTS matched the SMILES molecule -208: ok 167 # SMARTS matched the SMILES molecule -208: ok 168 # SMARTS matched the SMILES molecule -208: ok 169 # SMARTS matched the SMILES molecule -208: ok 170 # SMARTS matched the SMILES molecule -208: ok 171 # SMARTS matched the SMILES molecule -208: ok 172 # SMARTS matched the SMILES molecule -208: ok 173 # SMARTS matched the SMILES molecule -208: ok 174 # SMARTS matched the SMILES molecule -208: ok 175 # SMARTS matched the SMILES molecule -208: ok 176 # SMARTS matched the SMILES molecule -208: ok 177 # SMARTS matched the SMILES molecule -208: ok 178 # SMARTS matched the SMILES molecule -208: ok 179 # SMARTS matched the SMILES molecule -208: ok 180 # SMARTS matched the SMILES molecule -208: ok 181 # SMARTS matched the SMILES molecule -208: ok 182 # SMARTS matched the SMILES molecule -208: ok 183 # SMARTS matched the SMILES molecule -208: ok 184 # SMARTS matched the SMILES molecule -208: ok 185 # SMARTS matched the SMILES molecule -208: ok 186 # SMARTS matched the SMILES molecule -208: ok 187 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7c_1vw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7d_1vx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7f_1v5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7h_1w1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7j_1w2.sdf -208: ok 188 # SMARTS matched the SMILES molecule -208: ok 189 # SMARTS matched the SMILES molecule -208: ok 190 # SMARTS matched the SMILES molecule -208: ok 191 # SMARTS matched the SMILES molecule -208: ok 192 # SMARTS matched the SMILES molecule -208: ok 193 # SMARTS matched the SMILES molecule -208: ok 194 # SMARTS matched the SMILES molecule -208: ok 195 # SMARTS matched the SMILES molecule -208: ok 196 # SMARTS matched the SMILES molecule -208: ok 197 # SMARTS matched the SMILES molecule -208: ok 198 # SMARTS matched the SMILES molecule -208: ok 199 # SMARTS matched the SMILES molecule -208: ok 200 # SMARTS matched the SMILES molecule -208: ok 201 # SMARTS matched the SMILES molecule -208: ok 202 # SMARTS matched the SMILES molecule -208: ok 203 # SMARTS matched the SMILES molecule -208: ok 204 # SMARTS matched the SMILES molecule -208: ok 205 # SMARTS matched the SMILES molecule -208: ok 206 # SMARTS matched the SMILES molecule -208: ok 207 # SMARTS matched the SMILES molecule -208: ok 208 # SMARTS matched the SMILES molecule -208: ok 209 # SMARTS matched the SMILES molecule -208: ok 210 # SMARTS matched the SMILES molecule -208: ok 211 # SMARTS matched the SMILES molecule -208: ok 212 # SMARTS matched the SMILES molecule -208: ok 213 # SMARTS matched the SMILES molecule -208: ok 214 # SMARTS matched the SMILES molecule -208: ok 215 # SMARTS matched the SMILES molecule -208: ok 216 # SMARTS matched the SMILES molecule -208: ok 217 # SMARTS matched the SMILES molecule -208: ok 218 # SMARTS matched the SMILES molecule -208: ok 219 # SMARTS matched the SMILES molecule -208: ok 220 # SMARTS matched the SMILES molecule -208: ok 221 # SMARTS matched the SMILES molecule -208: ok 222 # SMARTS matched the SMILES molecule -208: ok 223 # SMARTS matched the SMILES molecule -208: ok 224 # SMARTS matched the SMILES molecule -208: ok 225 # SMARTS matched the SMILES molecule -208: ok 226 # SMARTS matched the SMILES molecule -208: ok 227 # SMARTS matched the SMILES molecule -208: ok 228 # SMARTS matched the SMILES molecule -208: ok 229 # SMARTS matched the SMILES molecule -208: ok 230 # SMARTS matched the SMILES molecule -208: ok 231 # SMARTS matched the SMILES molecule -208: ok 232 # SMARTS matched the SMILES molecule -208: ok 233 # SMARTS matched the SMILES molecule -208: ok 234 # SMARTS matched the SMILES molecule -208: ok 235 # SMARTS matched the SMILES molecule -208: ok 236 # SMARTS matched the SMILES molecule -208: ok 237 # SMARTS matched the SMILES molecule -208: ok 238 # SMARTS matched the SMILES molecule -208: ok 239 # SMARTS matched the SMILES molecule -208: ok 240 # SMARTS matched the SMILES molecule -208: ok 241 # SMARTS matched the SMILES molecule -208: ok 242 # SMARTS matched the SMILES molecule -208: ok 243 # SMARTS matched the SMILES molecule -208: ok 244 # SMARTS matched the SMILES molecule -208: ok 245 # SMARTS matched the SMILES molecule -208: ok 246 # SMARTS matched the SMILES molecule -208: ok 247 # SMARTS matched the SMILES molecule -208: ok 248 # SMARTS matched the SMILES molecule -208: ok 249 # SMARTS matched the SMILES molecule -208: ok 250 # SMARTS matched the SMILES molecule -208: ok 251 # SMARTS matched the SMILES molecule -208: ok 252 # SMARTS matched the SMILES molecule -208: ok 253 # SMARTS matched the SMILES molecule -208: ok 254 # SMARTS matched the SMILES molecule -208: ok 255 # SMARTS matched the SMILES molecule -208: ok 256 # SMARTS matched the SMILES molecule -208: ok 257 # SMARTS matched the SMILES molecule -208: ok 258 # SMARTS matched the SMILES molecule -208: ok 259 # SMARTS matched the SMILES molecule -208: ok 260 # SMARTS matched the SMILES molecule -208: ok 261 # SMARTS matched the SMILES molecule -208: ok 262 # SMARTS matched the SMILES molecule -208: ok 263 # SMARTS matched the SMILES molecule -208: ok 264 # SMARTS matched the SMILES molecule -208: ok 265 # SMARTS matched the SMILES molecule -208: ok 266 # SMARTS matched the SMILES molecule -208: ok 267 # SMARTS matched the SMILES molecule -208: ok 268 # SMARTS matched the SMILES molecule -208: ok 269 # SMARTS matched the SMILES molecule -208: ok 270 # SMARTS matched the SMILES molecule -208: ok 271 # SMARTS matched the SMILES molecule -208: ok 272 # SMARTS matched the SMILES molecule -208: ok 273 # SMARTS matched the SMILES molecule -208: ok 274 # SMARTS matched the SMILES molecule -208: ok 275 # SMARTS matched the SMILES molecule -208: ok 276 # SMARTS matched the SMILES molecule -208: ok 277 # SMARTS matched the SMILES molecule -208: ok 278 # SMARTS matched the SMILES molecule -208: ok 279 # SMARTS matched the SMILES molecule -208: ok 280 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7l_1va.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7n_1vb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7o_1vd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7p_m95.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7r_m00.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7s_g7k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l7u_1vc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l8u_9az.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l8z_rl1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l90_rl3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l9k_ehf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4l9q_9tp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4la6_la6.sdf -208: ok 281 # SMARTS matched the SMILES molecule -208: ok 282 # SMARTS matched the SMILES molecule -208: ok 283 # SMARTS matched the SMILES molecule -208: ok 284 # SMARTS matched the SMILES molecule -208: ok 285 # SMARTS matched the SMILES molecule -208: ok 286 # SMARTS matched the SMILES molecule -208: ok 287 # SMARTS matched the SMILES molecule -208: ok 288 # SMARTS matched the SMILES molecule -208: ok 289 # SMARTS matched the SMILES molecule -208: ok 290 # SMARTS matched the SMILES molecule -208: ok 291 # SMARTS matched the SMILES molecule -208: ok 292 # SMARTS matched the SMILES molecule -208: ok 293 # SMARTS matched the SMILES molecule -208: ok 294 # SMARTS matched the SMILES molecule -208: ok 295 # SMARTS matched the SMILES molecule -208: ok 296 # SMARTS matched the SMILES molecule -208: ok 297 # SMARTS matched the SMILES molecule -208: ok 298 # SMARTS matched the SMILES molecule -208: ok 299 # SMARTS matched the SMILES molecule -208: ok 300 # SMARTS matched the SMILES molecule -208: ok 301 # SMARTS matched the SMILES molecule -208: ok 302 # SMARTS matched the SMILES molecule -208: ok 303 # SMARTS matched the SMILES molecule -208: ok 304 # SMARTS matched the SMILES molecule -208: ok 305 # SMARTS matched the SMILES molecule -208: ok 306 # SMARTS matched the SMILES molecule -208: ok 307 # SMARTS matched the SMILES molecule -208: ok 308 # SMARTS matched the SMILES molecule -208: ok 309 # SMARTS matched the SMILES molecule -208: ok 310 # SMARTS matched the SMILES molecule -208: ok 311 # SMARTS matched the SMILES molecule -208: ok 312 # SMARTS matched the SMILES molecule -208: ok 313 # SMARTS matched the SMILES molecule -208: ok 314 # SMARTS matched the SMILES molecule -208: ok 315 # SMARTS matched the SMILES molecule -208: ok 316 # SMARTS matched the SMILES molecule -208: ok 317 # SMARTS matched the SMILES molecule -208: ok 318 # SMARTS matched the SMILES molecule -208: ok 319 # SMARTS matched the SMILES molecule -208: ok 320 # SMARTS matched the SMILES molecule -208: ok 321 # SMARTS matched the SMILES molecule -208: ok 322 # SMARTS matched the SMILES molecule -208: ok 323 # SMARTS matched the SMILES molecule -208: ok 324 # SMARTS matched the SMILES molecule -208: ok 325 # SMARTS matched the SMILES molecule -208: ok 326 # SMARTS matched the SMILES molecule -208: ok 327 # SMARTS matched the SMILES molecule -208: ok 328 # SMARTS matched the SMILES molecule -208: ok 329 # SMARTS matched the SMILES molecule -208: ok 330 # SMARTS matched the SMILES molecule -208: ok 331 # SMARTS matched the SMILES molecule -208: ok 332 # SMARTS matched the SMILES molecule -208: ok 333 # SMARTS matched the SMILES molecule -208: ok 334 # SMARTS matched the SMILES molecule -208: ok 335 # SMARTS matched the SMILES molecule -208: ok 336 # SMARTS matched the SMILES molecule -208: ok 337 # SMARTS matched the SMILES molecule -208: ok 338 # SMARTS matched the SMILES molecule -208: ok 339 # SMARTS matched the SMILES molecule -208: ok 340 # SMARTS matched the SMILES molecule -208: ok 341 # SMARTS matched the SMILES molecule -208: ok 342 # SMARTS matched the SMILES molecule -208: ok 343 # SMARTS matched the SMILES molecule -208: ok 344 # SMARTS matched the SMILES molecule -208: ok 345 # SMARTS matched the SMILES molecule -208: ok 346 # SMARTS matched the SMILES molecule -208: ok 347 # SMARTS matched the SMILES molecule -208: ok 348 # SMARTS matched the SMILES molecule -208: ok 349 # SMARTS matched the SMILES molecule -208: ok 350 # SMARTS matched the SMILES molecule -208: ok 351 # SMARTS matched the SMILES molecule -208: ok 352 # SMARTS matched the SMILES molecule -208: ok 353 # SMARTS matched the SMILES molecule -208: ok 354 # SMARTS matched the SMILES molecule -208: ok 355 # SMARTS matched the SMILES molecule -208: ok 356 # SMARTS matched the SMILES molecule -208: ok 357 # SMARTS matched the SMILES molecule -208: ok 358 # SMARTS matched the SMILES molecule -208: ok 359 # SMARTS matched the SMILES molecule -208: ok 360 # SMARTS matched the SMILES molecule -208: ok 361 # SMARTS matched the SMILES molecule -208: ok 362 # SMARTS matched the SMILES molecule -208: ok 363 # SMARTS matched the SMILES molecule -208: ok 364 # SMARTS matched the SMILES molecule -208: ok 365 # SMARTS matched the SMILES molecule -208: ok 366 # SMARTS matched the SMILES molecule -208: ok 367 # SMARTS matched the SMILES molecule -208: ok 368 # SMARTS matched the SMILES molecule -208: ok 369 # SMARTS matched the SMILES molecule -208: ok 370 # SMARTS matched the SMILES molecule -208: ok 371 # SMARTS matched the SMILES molecule -208: ok 372 # SMARTS matched the SMILES molecule -208: ok 373 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4la7_a1o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lae_1vm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lag_1vn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lah_1vo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lap_1vt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lau_w8x.sdf -208: ok 374 # SMARTS matched the SMILES molecule -208: ok 375 # SMARTS matched the SMILES molecule -208: ok 376 # SMARTS matched the SMILES molecule -208: ok 377 # SMARTS matched the SMILES molecule -208: ok 378 # SMARTS matched the SMILES molecule -208: ok 379 # SMARTS matched the SMILES molecule -208: ok 380 # SMARTS matched the SMILES molecule -208: ok 381 # SMARTS matched the SMILES molecule -208: ok 382 # SMARTS matched the SMILES molecule -208: ok 383 # SMARTS matched the SMILES molecule -208: ok 384 # SMARTS matched the SMILES molecule -208: ok 385 # SMARTS matched the SMILES molecule -208: ok 386 # SMARTS matched the SMILES molecule -208: ok 387 # SMARTS matched the SMILES molecule -208: ok 388 # SMARTS matched the SMILES molecule -208: ok 389 # SMARTS matched the SMILES molecule -208: ok 390 # SMARTS matched the SMILES molecule -208: ok 391 # SMARTS matched the SMILES molecule -208: ok 392 # SMARTS matched the SMILES molecule -208: ok 393 # SMARTS matched the SMILES molecule -208: ok 394 # SMARTS matched the SMILES molecule -208: ok 395 # SMARTS matched the SMILES molecule -208: ok 396 # SMARTS matched the SMILES molecule -208: ok 397 # SMARTS matched the SMILES molecule -208: ok 398 # SMARTS matched the SMILES molecule -208: ok 399 # SMARTS matched the SMILES molecule -208: ok 400 # SMARTS matched the SMILES molecule -208: ok 401 # SMARTS matched the SMILES molecule -208: ok 402 # SMARTS matched the SMILES molecule -208: ok 403 # SMARTS matched the SMILES molecule -208: ok 404 # SMARTS matched the SMILES molecule -208: ok 405 # SMARTS matched the SMILES molecule -208: ok 406 # SMARTS matched the SMILES molecule -208: ok 407 # SMARTS matched the SMILES molecule -208: ok 408 # SMARTS matched the SMILES molecule -208: ok 409 # SMARTS matched the SMILES molecule -208: ok 410 # SMARTS matched the SMILES molecule -208: ok 411 # SMARTS matched the SMILES molecule -208: ok 412 # SMARTS matched the SMILES molecule -208: ok 413 # SMARTS matched the SMILES molecule -208: ok 414 # SMARTS matched the SMILES molecule -208: ok 415 # SMARTS matched the SMILES molecule -208: ok 416 # SMARTS matched the SMILES molecule -208: ok 417 # SMARTS matched the SMILES molecule -208: ok 418 # SMARTS matched the SMILES molecule -208: ok 419 # SMARTS matched the SMILES molecule -208: ok 420 # SMARTS matched the SMILES molecule -208: ok 421 # SMARTS matched the SMILES molecule -208: ok 422 # SMARTS matched the SMILES molecule -208: ok 423 # SMARTS matched the SMILES molecule -208: ok 424 # SMARTS matched the SMILES molecule -208: ok 425 # SMARTS matched the SMILES molecule -208: ok 426 # SMARTS matched the SMILES molecule -208: ok 427 # SMARTS matched the SMILES molecule -208: ok 428 # SMARTS matched the SMILES molecule -208: ok 429 # SMARTS matched the SMILES molecule -208: ok 430 # SMARTS matched the SMILES molecule -208: ok 431 # SMARTS matched the SMILES molecule -208: ok 432 # SMARTS matched the SMILES molecule -208: ok 433 # SMARTS matched the SMILES molecule -208: ok 434 # SMARTS matched the SMILES molecule -208: ok 435 # SMARTS matched the SMILES molecule -208: ok 436 # SMARTS matched the SMILES molecule -208: ok 437 # SMARTS matched the SMILES molecule -208: ok 438 # SMARTS matched the SMILES molecule -208: ok 439 # SMARTS matched the SMILES molecule -208: ok 440 # SMARTS matched the SMILES molecule -208: ok 441 # SMARTS matched the SMILES molecule -208: ok 442 # SMARTS matched the SMILES molecule -208: ok 443 # SMARTS matched the SMILES molecule -208: ok 444 # SMARTS matched the SMILES molecule -208: ok 445 # SMARTS matched the SMILES molecule -208: ok 446 # SMARTS matched the SMILES molecule -208: ok 447 # SMARTS matched the SMILES molecule -208: ok 448 # SMARTS matched the SMILES molecule -208: ok 449 # SMARTS matched the SMILES molecule -208: ok 450 # SMARTS matched the SMILES molecule -208: ok 451 # SMARTS matched the SMILES molecule -208: ok 452 # SMARTS matched the SMILES molecule -208: ok 453 # SMARTS matched the SMILES molecule -208: ok 454 # SMARTS matched the SMILES molecule -208: ok 455 # SMARTS matched the SMILES molecule -208: ok 456 # SMARTS matched the SMILES molecule -208: ok 457 # SMARTS matched the SMILES molecule -208: ok 458 # SMARTS matched the SMILES molecule -208: ok 459 # SMARTS matched the SMILES molecule -208: ok 460 # SMARTS matched the SMILES molecule -208: ok 461 # SMARTS matched the SMILES molecule -208: ok 462 # SMARTS matched the SMILES molecule -208: ok 463 # SMARTS matched the SMILES molecule -208: ok 464 # SMARTS matched the SMILES molecule -208: ok 465 # SMARTS matched the SMILES molecule -208: ok 466 # SMARTS matched the SMILES molecule -182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) -182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) -182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) -182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) -182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) -182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) -182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) -182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) -182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) -182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) -182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) -182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) -182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) -182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) -182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) -182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) -182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) -182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) -182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) -182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) -182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4laz_1ww.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lb2_dm5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lb3_m15.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lb4_1wx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lbr_4o9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lbs_4o8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lbu_1wj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lce_kmt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lcf_1wl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lcg_1wm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lch_1wn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lcw_1vy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ldl_xqc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ldo_ale.sdf -208: ok 467 # SMARTS matched the SMILES molecule -208: ok 468 # SMARTS matched the SMILES molecule -208: ok 469 # SMARTS matched the SMILES molecule -208: ok 470 # SMARTS matched the SMILES molecule -208: ok 471 # SMARTS matched the SMILES molecule -208: ok 472 # SMARTS matched the SMILES molecule -208: ok 473 # SMARTS matched the SMILES molecule -208: ok 474 # SMARTS matched the SMILES molecule -208: ok 475 # SMARTS matched the SMILES molecule -208: ok 476 # SMARTS matched the SMILES molecule -208: ok 477 # SMARTS matched the SMILES molecule -208: ok 478 # SMARTS matched the SMILES molecule -208: ok 479 # SMARTS matched the SMILES molecule -208: ok 480 # SMARTS matched the SMILES molecule -208: ok 481 # SMARTS matched the SMILES molecule -208: ok 482 # SMARTS matched the SMILES molecule -208: ok 483 # SMARTS matched the SMILES molecule -208: ok 484 # SMARTS matched the SMILES molecule -208: ok 485 # SMARTS matched the SMILES molecule -208: ok 486 # SMARTS matched the SMILES molecule -208: ok 487 # SMARTS matched the SMILES molecule -208: ok 488 # SMARTS matched the SMILES molecule -208: ok 489 # SMARTS matched the SMILES molecule -208: ok 490 # SMARTS matched the SMILES molecule -208: ok 491 # SMARTS matched the SMILES molecule -208: ok 492 # SMARTS matched the SMILES molecule -208: ok 493 # SMARTS matched the SMILES molecule -208: ok 494 # SMARTS matched the SMILES molecule -208: ok 495 # SMARTS matched the SMILES molecule -208: ok 496 # SMARTS matched the SMILES molecule -208: ok 497 # SMARTS matched the SMILES molecule -208: ok 498 # SMARTS matched the SMILES molecule -208: ok 499 # SMARTS matched the SMILES molecule -208: ok 500 # SMARTS matched the SMILES molecule -208: ok 501 # SMARTS matched the SMILES molecule -208: ok 502 # SMARTS matched the SMILES molecule -208: ok 503 # SMARTS matched the SMILES molecule -208: ok 504 # SMARTS matched the SMILES molecule -208: ok 505 # SMARTS matched the SMILES molecule -208: ok 506 # SMARTS matched the SMILES molecule -208: ok 507 # SMARTS matched the SMILES molecule -208: ok 508 # SMARTS matched the SMILES molecule -208: ok 509 # SMARTS matched the SMILES molecule -208: ok 510 # SMARTS matched the SMILES molecule -208: ok 511 # SMARTS matched the SMILES molecule -208: ok 512 # SMARTS matched the SMILES molecule -208: ok 513 # SMARTS matched the SMILES molecule -208: ok 514 # SMARTS matched the SMILES molecule -208: ok 515 # SMARTS matched the SMILES molecule -208: ok 516 # SMARTS matched the SMILES molecule -208: ok 517 # SMARTS matched the SMILES molecule -208: ok 518 # SMARTS matched the SMILES molecule -208: ok 519 # SMARTS matched the SMILES molecule -208: ok 520 # SMARTS matched the SMILES molecule -208: ok 521 # SMARTS matched the SMILES molecule -208: ok 522 # SMARTS matched the SMILES molecule -208: ok 523 # SMARTS matched the SMILES molecule -208: ok 524 # SMARTS matched the SMILES molecule -208: ok 525 # SMARTS matched the SMILES molecule -208: ok 526 # SMARTS matched the SMILES molecule -208: ok 527 # SMARTS matched the SMILES molecule -208: ok 528 # SMARTS matched the SMILES molecule -208: ok 529 # SMARTS matched the SMILES molecule -208: ok 530 # SMARTS matched the SMILES molecule -208: ok 531 # SMARTS matched the SMILES molecule -208: ok 532 # SMARTS matched the SMILES molecule -208: ok 533 # SMARTS matched the SMILES molecule -208: ok 534 # SMARTS matched the SMILES molecule -208: ok 535 # SMARTS matched the SMILES molecule -208: ok 536 # SMARTS matched the SMILES molecule -208: ok 537 # SMARTS matched the SMILES molecule -208: ok 538 # SMARTS matched the SMILES molecule -208: ok 539 # SMARTS matched the SMILES molecule -208: ok 540 # SMARTS matched the SMILES molecule -208: ok 541 # SMARTS matched the SMILES molecule -208: ok 542 # SMARTS matched the SMILES molecule -208: ok 543 # SMARTS matched the SMILES molecule -208: ok 544 # SMARTS matched the SMILES molecule -208: ok 545 # SMARTS matched the SMILES molecule -208: ok 546 # SMARTS matched the SMILES molecule -208: ok 547 # SMARTS matched the SMILES molecule -208: ok 548 # SMARTS matched the SMILES molecule -208: ok 549 # SMARTS matched the SMILES molecule -208: ok 550 # SMARTS matched the SMILES molecule -208: ok 551 # SMARTS matched the SMILES molecule -208: ok 552 # SMARTS matched the SMILES molecule -208: ok 553 # SMARTS matched the SMILES molecule -208: ok 554 # SMARTS matched the SMILES molecule -208: ok 555 # SMARTS matched the SMILES molecule -208: ok 556 # SMARTS matched the SMILES molecule -208: ok 557 # SMARTS matched the SMILES molecule -208: ok 558 # SMARTS matched the SMILES molecule -208: ok 559 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lek_1dn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4leq_1wk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lez_1sy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lfv_ys4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lga_a2o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lgb_1w7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lge_1y0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lgg_vgg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lgh_0jn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lgu_1yh.sdf -208: ok 560 # SMARTS matched the SMILES molecule -208: ok 561 # SMARTS matched the SMILES molecule -208: ok 562 # SMARTS matched the SMILES molecule -208: ok 563 # SMARTS matched the SMILES molecule -208: ok 564 # SMARTS matched the SMILES molecule -208: ok 565 # SMARTS matched the SMILES molecule -208: ok 566 # SMARTS matched the SMILES molecule -208: ok 567 # SMARTS matched the SMILES molecule -208: ok 568 # SMARTS matched the SMILES molecule -208: ok 569 # SMARTS matched the SMILES molecule -208: ok 570 # SMARTS matched the SMILES molecule -208: ok 571 # SMARTS matched the SMILES molecule -208: ok 572 # SMARTS matched the SMILES molecule -208: ok 573 # SMARTS matched the SMILES molecule -208: ok 574 # SMARTS matched the SMILES molecule -208: ok 575 # SMARTS matched the SMILES molecule -208: ok 576 # SMARTS matched the SMILES molecule -208: ok 577 # SMARTS matched the SMILES molecule -208: ok 578 # SMARTS matched the SMILES molecule -208: ok 579 # SMARTS matched the SMILES molecule -208: ok 580 # SMARTS matched the SMILES molecule -208: ok 581 # SMARTS matched the SMILES molecule -208: ok 582 # SMARTS matched the SMILES molecule -208: ok 583 # SMARTS matched the SMILES molecule -208: ok 584 # SMARTS matched the SMILES molecule -208: ok 585 # SMARTS matched the SMILES molecule -208: ok 586 # SMARTS matched the SMILES molecule -208: ok 587 # SMARTS matched the SMILES molecule -208: ok 588 # SMARTS matched the SMILES molecule -208: ok 589 # SMARTS matched the SMILES molecule -208: ok 590 # SMARTS matched the SMILES molecule -208: ok 591 # SMARTS matched the SMILES molecule -208: ok 592 # SMARTS matched the SMILES molecule -208: ok 593 # SMARTS matched the SMILES molecule -208: ok 594 # SMARTS matched the SMILES molecule -208: ok 595 # SMARTS matched the SMILES molecule -208: ok 596 # SMARTS matched the SMILES molecule -208: ok 597 # SMARTS matched the SMILES molecule -208: ok 598 # SMARTS matched the SMILES molecule -208: ok 599 # SMARTS matched the SMILES molecule -208: ok 600 # SMARTS matched the SMILES molecule -208: ok 601 # SMARTS matched the SMILES molecule -208: ok 602 # SMARTS matched the SMILES molecule -208: ok 603 # SMARTS matched the SMILES molecule -208: ok 604 # SMARTS matched the SMILES molecule -208: ok 605 # SMARTS matched the SMILES molecule -208: ok 606 # SMARTS matched the SMILES molecule -208: ok 607 # SMARTS matched the SMILES molecule -208: ok 608 # SMARTS matched the SMILES molecule -208: ok 609 # SMARTS matched the SMILES molecule -208: ok 610 # SMARTS matched the SMILES molecule -208: ok 611 # SMARTS matched the SMILES molecule -208: ok 612 # SMARTS matched the SMILES molecule -208: ok 613 # SMARTS matched the SMILES molecule -208: ok 614 # SMARTS matched the SMILES molecule -208: ok 615 # SMARTS matched the SMILES molecule -208: ok 616 # SMARTS matched the SMILES molecule -208: ok 617 # SMARTS matched the SMILES molecule -208: ok 618 # SMARTS matched the SMILES molecule -208: ok 619 # SMARTS matched the SMILES molecule -208: ok 620 # SMARTS matched the SMILES molecule -208: ok 621 # SMARTS matched the SMILES molecule -208: ok 622 # SMARTS matched the SMILES molecule -208: ok 623 # SMARTS matched the SMILES molecule -208: ok 624 # SMARTS matched the SMILES molecule -208: ok 625 # SMARTS matched the SMILES molecule -208: ok 626 # SMARTS matched the SMILES molecule -208: ok 627 # SMARTS matched the SMILES molecule -208: ok 628 # SMARTS matched the SMILES molecule -208: ok 629 # SMARTS matched the SMILES molecule -208: ok 630 # SMARTS matched the SMILES molecule -208: ok 631 # SMARTS matched the SMILES molecule -208: ok 632 # SMARTS matched the SMILES molecule -208: ok 633 # SMARTS matched the SMILES molecule -208: ok 634 # SMARTS matched the SMILES molecule -208: ok 635 # SMARTS matched the SMILES molecule -208: ok 636 # SMARTS matched the SMILES molecule -208: ok 637 # SMARTS matched the SMILES molecule -208: ok 638 # SMARTS matched the SMILES molecule -208: ok 639 # SMARTS matched the SMILES molecule -208: ok 640 # SMARTS matched the SMILES molecule -208: ok 641 # SMARTS matched the SMILES molecule -208: ok 642 # SMARTS matched the SMILES molecule -208: ok 643 # SMARTS matched the SMILES molecule -208: ok 644 # SMARTS matched the SMILES molecule -208: ok 645 # SMARTS matched the SMILES molecule -208: ok 646 # SMARTS matched the SMILES molecule -208: ok 647 # SMARTS matched the SMILES molecule -208: ok 648 # SMARTS matched the SMILES molecule -208: ok 649 # SMARTS matched the SMILES molecule -208: ok 650 # SMARTS matched the SMILES molecule -208: ok 651 # SMARTS matched the SMILES molecule -208: ok 652 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lh6_1x7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lh7_1x8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lhu_jls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4li5_1wy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4li6_1xo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4li7_1xp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4li8_1xq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ljj_6ac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lko_1wh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lkq_1xm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ll5_sk8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4llk_mew.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lm1_7ze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lm2_8ze.sdf -208: ok 653 # SMARTS matched the SMILES molecule -208: ok 654 # SMARTS matched the SMILES molecule -208: ok 655 # SMARTS matched the SMILES molecule -208: ok 656 # SMARTS matched the SMILES molecule -208: ok 657 # SMARTS matched the SMILES molecule -208: ok 658 # SMARTS matched the SMILES molecule -208: ok 659 # SMARTS matched the SMILES molecule -208: ok 660 # SMARTS matched the SMILES molecule -208: ok 661 # SMARTS matched the SMILES molecule -208: ok 662 # SMARTS matched the SMILES molecule -208: ok 663 # SMARTS matched the SMILES molecule -208: ok 664 # SMARTS matched the SMILES molecule -208: ok 665 # SMARTS matched the SMILES molecule -208: ok 666 # SMARTS matched the SMILES molecule -208: ok 667 # SMARTS matched the SMILES molecule -208: ok 668 # SMARTS matched the SMILES molecule -208: ok 669 # SMARTS matched the SMILES molecule -208: ok 670 # SMARTS matched the SMILES molecule -208: ok 671 # SMARTS matched the SMILES molecule -208: ok 672 # SMARTS matched the SMILES molecule -208: ok 673 # SMARTS matched the SMILES molecule -208: ok 674 # SMARTS matched the SMILES molecule -208: ok 675 # SMARTS matched the SMILES molecule -208: ok 676 # SMARTS matched the SMILES molecule -208: ok 677 # SMARTS matched the SMILES molecule -208: ok 678 # SMARTS matched the SMILES molecule -208: ok 679 # SMARTS matched the SMILES molecule -208: ok 680 # SMARTS matched the SMILES molecule -208: ok 681 # SMARTS matched the SMILES molecule -208: ok 682 # SMARTS matched the SMILES molecule -208: ok 683 # SMARTS matched the SMILES molecule -208: ok 684 # SMARTS matched the SMILES molecule -208: ok 685 # SMARTS matched the SMILES molecule -208: ok 686 # SMARTS matched the SMILES molecule -208: ok 687 # SMARTS matched the SMILES molecule -208: ok 688 # SMARTS matched the SMILES molecule -208: ok 689 # SMARTS matched the SMILES molecule -208: ok 690 # SMARTS matched the SMILES molecule -208: ok 691 # SMARTS matched the SMILES molecule -208: ok 692 # SMARTS matched the SMILES molecule -208: ok 693 # SMARTS matched the SMILES molecule -208: ok 694 # SMARTS matched the SMILES molecule -208: ok 695 # SMARTS matched the SMILES molecule -208: ok 696 # SMARTS matched the SMILES molecule -208: ok 697 # SMARTS matched the SMILES molecule -208: ok 698 # SMARTS matched the SMILES molecule -208: ok 699 # SMARTS matched the SMILES molecule -208: ok 700 # SMARTS matched the SMILES molecule -208: ok 701 # SMARTS matched the SMILES molecule -208: ok 702 # SMARTS matched the SMILES molecule -208: ok 703 # SMARTS matched the SMILES molecule -208: ok 704 # SMARTS matched the SMILES molecule -208: ok 705 # SMARTS matched the SMILES molecule -208: ok 706 # SMARTS matched the SMILES molecule -208: ok 707 # SMARTS matched the SMILES molecule -208: ok 708 # SMARTS matched the SMILES molecule -208: ok 709 # SMARTS matched the SMILES molecule -208: ok 710 # SMARTS matched the SMILES molecule -208: ok 711 # SMARTS matched the SMILES molecule -208: ok 712 # SMARTS matched the SMILES molecule -208: ok 713 # SMARTS matched the SMILES molecule -208: ok 714 # SMARTS matched the SMILES molecule -208: ok 715 # SMARTS matched the SMILES molecule -208: ok 716 # SMARTS matched the SMILES molecule -208: ok 717 # SMARTS matched the SMILES molecule -208: ok 718 # SMARTS matched the SMILES molecule -208: ok 719 # SMARTS matched the SMILES molecule -208: ok 720 # SMARTS matched the SMILES molecule -208: ok 721 # SMARTS matched the SMILES molecule -208: ok 722 # SMARTS matched the SMILES molecule -208: ok 723 # SMARTS matched the SMILES molecule -208: ok 724 # SMARTS matched the SMILES molecule -208: ok 725 # SMARTS matched the SMILES molecule -208: ok 726 # SMARTS matched the SMILES molecule -208: ok 727 # SMARTS matched the SMILES molecule -208: ok 728 # SMARTS matched the SMILES molecule -208: ok 729 # SMARTS matched the SMILES molecule -208: ok 730 # SMARTS matched the SMILES molecule -208: ok 731 # SMARTS matched the SMILES molecule -208: ok 732 # SMARTS matched the SMILES molecule -208: ok 733 # SMARTS matched the SMILES molecule -208: ok 734 # SMARTS matched the SMILES molecule -208: ok 735 # SMARTS matched the SMILES molecule -208: ok 736 # SMARTS matched the SMILES molecule -208: ok 737 # SMARTS matched the SMILES molecule -208: ok 738 # SMARTS matched the SMILES molecule -208: ok 739 # SMARTS matched the SMILES molecule -208: ok 740 # SMARTS matched the SMILES molecule -208: ok 741 # SMARTS matched the SMILES molecule -208: ok 742 # SMARTS matched the SMILES molecule -208: ok 743 # SMARTS matched the SMILES molecule -208: ok 744 # SMARTS matched the SMILES molecule -208: ok 745 # SMARTS matched the SMILES molecule -208: ok 746 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lm3_9ze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lmn_eui.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lmt_cqd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ln7_1zq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4loi_1yc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lok_1yd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4loy_6xs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lp0_1ym.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lpb_1yp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lph_yl3.sdf -208: ok 747 # SMARTS matched the SMILES molecule -208: ok 748 # SMARTS matched the SMILES molecule -208: ok 749 # SMARTS matched the SMILES molecule -208: ok 750 # SMARTS matched the SMILES molecule -208: ok 751 # SMARTS matched the SMILES molecule -208: ok 752 # SMARTS matched the SMILES molecule -208: ok 753 # SMARTS matched the SMILES molecule -208: ok 754 # SMARTS matched the SMILES molecule -208: ok 755 # SMARTS matched the SMILES molecule -208: ok 756 # SMARTS matched the SMILES molecule -208: ok 757 # SMARTS matched the SMILES molecule -208: ok 758 # SMARTS matched the SMILES molecule -208: ok 759 # SMARTS matched the SMILES molecule -208: ok 760 # SMARTS matched the SMILES molecule -208: ok 761 # SMARTS matched the SMILES molecule -208: ok 762 # SMARTS matched the SMILES molecule -208: ok 763 # SMARTS matched the SMILES molecule -208: ok 764 # SMARTS matched the SMILES molecule -208: ok 765 # SMARTS matched the SMILES molecule -208: ok 766 # SMARTS matched the SMILES molecule -208: ok 767 # SMARTS matched the SMILES molecule -208: ok 768 # SMARTS matched the SMILES molecule -208: ok 769 # SMARTS matched the SMILES molecule -208: ok 770 # SMARTS matched the SMILES molecule -208: ok 771 # SMARTS matched the SMILES molecule -208: ok 772 # SMARTS matched the SMILES molecule -208: ok 773 # SMARTS matched the SMILES molecule -208: ok 774 # SMARTS matched the SMILES molecule -208: ok 775 # SMARTS matched the SMILES molecule -208: ok 776 # SMARTS matched the SMILES molecule -208: ok 777 # SMARTS matched the SMILES molecule -208: ok 778 # SMARTS matched the SMILES molecule -208: ok 779 # SMARTS matched the SMILES molecule -208: ok 780 # SMARTS matched the SMILES molecule -208: ok 781 # SMARTS matched the SMILES molecule -208: ok 782 # SMARTS matched the SMILES molecule -208: ok 783 # SMARTS matched the SMILES molecule -208: ok 784 # SMARTS matched the SMILES molecule -208: ok 785 # SMARTS matched the SMILES molecule -208: ok 786 # SMARTS matched the SMILES molecule -208: ok 787 # SMARTS matched the SMILES molecule -208: ok 788 # SMARTS matched the SMILES molecule -208: ok 789 # SMARTS matched the SMILES molecule -208: ok 790 # SMARTS matched the SMILES molecule -208: ok 791 # SMARTS matched the SMILES molecule -208: ok 792 # SMARTS matched the SMILES molecule -208: ok 793 # SMARTS matched the SMILES molecule -208: ok 794 # SMARTS matched the SMILES molecule -208: ok 795 # SMARTS matched the SMILES molecule -208: ok 796 # SMARTS matched the SMILES molecule -208: ok 797 # SMARTS matched the SMILES molecule -208: ok 798 # SMARTS matched the SMILES molecule -208: ok 799 # SMARTS matched the SMILES molecule -208: ok 800 # SMARTS matched the SMILES molecule -208: ok 801 # SMARTS matched the SMILES molecule -208: ok 802 # SMARTS matched the SMILES molecule -208: ok 803 # SMARTS matched the SMILES molecule -208: ok 804 # SMARTS matched the SMILES molecule -208: ok 805 # SMARTS matched the SMILES molecule -208: ok 806 # SMARTS matched the SMILES molecule -208: ok 807 # SMARTS matched the SMILES molecule -208: ok 808 # SMARTS matched the SMILES molecule -208: ok 809 # SMARTS matched the SMILES molecule -208: ok 810 # SMARTS matched the SMILES molecule -208: ok 811 # SMARTS matched the SMILES molecule -208: ok 812 # SMARTS matched the SMILES molecule -208: ok 813 # SMARTS matched the SMILES molecule -208: ok 814 # SMARTS matched the SMILES molecule -208: ok 815 # SMARTS matched the SMILES molecule -208: ok 816 # SMARTS matched the SMILES molecule -208: ok 817 # SMARTS matched the SMILES molecule -208: ok 818 # SMARTS matched the SMILES molecule -208: ok 819 # SMARTS matched the SMILES molecule -208: ok 820 # SMARTS matched the SMILES molecule -208: ok 821 # SMARTS matched the SMILES molecule -208: ok 822 # SMARTS matched the SMILES molecule -208: ok 823 # SMARTS matched the SMILES molecule -208: ok 824 # SMARTS matched the SMILES molecule -208: ok 825 # SMARTS matched the SMILES molecule -208: ok 826 # SMARTS matched the SMILES molecule -208: ok 827 # SMARTS matched the SMILES molecule -208: ok 828 # SMARTS matched the SMILES molecule -208: ok 829 # SMARTS matched the SMILES molecule -208: ok 830 # SMARTS matched the SMILES molecule -208: ok 831 # SMARTS matched the SMILES molecule -208: ok 832 # SMARTS matched the SMILES molecule -208: ok 833 # SMARTS matched the SMILES molecule -208: ok 834 # SMARTS matched the SMILES molecule -208: ok 835 # SMARTS matched the SMILES molecule -208: ok 836 # SMARTS matched the SMILES molecule -208: ok 837 # SMARTS matched the SMILES molecule -208: ok 838 # SMARTS matched the SMILES molecule -208: ok 839 # SMARTS matched the SMILES molecule -208: ok 840 # SMARTS matched the SMILES molecule -208: ok 841 # SMARTS matched the SMILES molecule -208: ok 842 # SMARTS matched the SMILES molecule -208: ok 843 # SMARTS matched the SMILES molecule -208: ok 844 # SMARTS matched the SMILES molecule -208: ok 845 # SMARTS matched the SMILES molecule -208: ok 846 # SMARTS matched the SMILES molecule -208: ok 847 # SMARTS matched the SMILES molecule -208: ok 848 # SMARTS matched the SMILES molecule -208: ok 849 # SMARTS matched the SMILES molecule -208: ok 850 # SMARTS matched the SMILES molecule -208: ok 851 # SMARTS matched the SMILES molecule -208: ok 852 # SMARTS matched the SMILES molecule -208: ok 853 # SMARTS matched the SMILES molecule -208: ok 854 # SMARTS matched the SMILES molecule -208: ok 855 # SMARTS matched the SMILES molecule -208: ok 856 # SMARTS matched the SMILES molecule -208: ok 857 # SMARTS matched the SMILES molecule -208: ok 858 # SMARTS matched the SMILES molecule -208: ok 859 # SMARTS matched the SMILES molecule -208: ok 860 # SMARTS matched the SMILES molecule -208: ok 861 # SMARTS matched the SMILES molecule -208: ok 862 # SMARTS matched the SMILES molecule -208: ok 863 # SMARTS matched the SMILES molecule -208: ok 864 # SMARTS matched the SMILES molecule -208: ok 865 # SMARTS matched the SMILES molecule -208: ok 866 # SMARTS matched the SMILES molecule -208: ok 867 # SMARTS matched the SMILES molecule -208: ok 868 # SMARTS matched the SMILES molecule -208: ok 869 # SMARTS matched the SMILES molecule -208: ok 870 # SMARTS matched the SMILES molecule -208: ok 871 # SMARTS matched the SMILES molecule -208: ok 872 # SMARTS matched the SMILES molecule -208: ok 873 # SMARTS matched the SMILES molecule -208: ok 874 # SMARTS matched the SMILES molecule -208: ok 875 # SMARTS matched the SMILES molecule -208: ok 876 # SMARTS matched the SMILES molecule -208: ok 877 # SMARTS matched the SMILES molecule -208: ok 878 # SMARTS matched the SMILES molecule -208: ok 879 # SMARTS matched the SMILES molecule -208: ok 880 # SMARTS matched the SMILES molecule -208: ok 881 # SMARTS matched the SMILES molecule -208: ok 882 # SMARTS matched the SMILES molecule -208: ok 883 # SMARTS matched the SMILES molecule -208: ok 884 # SMARTS matched the SMILES molecule -208: ok 885 # SMARTS matched the SMILES molecule -208: ok 886 # SMARTS matched the SMILES molecule -208: ok 887 # SMARTS matched the SMILES molecule -208: ok 888 # SMARTS matched the SMILES molecule -208: ok 889 # SMARTS matched the SMILES molecule -208: ok 890 # SMARTS matched the SMILES molecule -208: ok 891 # SMARTS matched the SMILES molecule -208: ok 892 # SMARTS matched the SMILES molecule -208: ok 893 # SMARTS matched the SMILES molecule -208: ok 894 # SMARTS matched the SMILES molecule -208: ok 895 # SMARTS matched the SMILES molecule -208: ok 896 # SMARTS matched the SMILES molecule -208: ok 897 # SMARTS matched the SMILES molecule -208: ok 898 # SMARTS matched the SMILES molecule -208: ok 899 # SMARTS matched the SMILES molecule -208: ok 900 # SMARTS matched the SMILES molecule -208: ok 901 # SMARTS matched the SMILES molecule -208: ok 902 # SMARTS matched the SMILES molecule -208: ok 903 # SMARTS matched the SMILES molecule -208: ok 904 # SMARTS matched the SMILES molecule -208: ok 905 # SMARTS matched the SMILES molecule -208: ok 906 # SMARTS matched the SMILES molecule -208: ok 907 # SMARTS matched the SMILES molecule -208: ok 908 # SMARTS matched the SMILES molecule -208: ok 909 # SMARTS matched the SMILES molecule -208: ok 910 # SMARTS matched the SMILES molecule -208: ok 911 # SMARTS matched the SMILES molecule -208: ok 912 # SMARTS matched the SMILES molecule -208: ok 913 # SMARTS matched the SMILES molecule -208: ok 914 # SMARTS matched the SMILES molecule -208: ok 915 # SMARTS matched the SMILES molecule -208: ok 916 # SMARTS matched the SMILES molecule -208: ok 917 # SMARTS matched the SMILES molecule -208: ok 918 # SMARTS matched the SMILES molecule -208: ok 919 # SMARTS matched the SMILES molecule -208: ok 920 # SMARTS matched the SMILES molecule -208: ok 921 # SMARTS matched the SMILES molecule -208: ok 922 # SMARTS matched the SMILES molecule -208: ok 923 # SMARTS matched the SMILES molecule -208: ok 924 # SMARTS matched the SMILES molecule -208: ok 925 # SMARTS matched the SMILES molecule -208: ok 926 # SMARTS matched the SMILES molecule -208: ok 927 # SMARTS matched the SMILES molecule -208: ok 928 # SMARTS matched the SMILES molecule -208: ok 929 # SMARTS matched the SMILES molecule -208: ok 930 # SMARTS matched the SMILES molecule -208: ok 931 # SMARTS matched the SMILES molecule -208: ok 932 # SMARTS matched the SMILES molecule -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lqg_ctw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lrg_1xb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lrh_fol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ls0_b3b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ls1_3x2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ls2_3xs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ls7_1x9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lsa_bld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lsj_lsj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lsl_1yq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lsn_1yr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lts_lts.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4luf_2q5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4luo_1dz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4luz_1xt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lv9_20j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lva_20m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lvb_20n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lvd_1eb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lvf_20p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lvg_20o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lw1_1xs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwb_qj8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwc_1xu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwe_fj2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwh_fj5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwi_fj6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwt_20q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwu_20u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lwv_20w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lww_lww.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lxb_7r9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lxd_1xv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ly1_20y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ly9_1yy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lyn_1yg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lys_2sj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lyw_21q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4lzj_22h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m0e_1yl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m0f_1yk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m0r_644.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m0y_m0y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m0z_m0z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m10_icd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m11_mxm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m14_qws.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m1j_b0s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m2x_tmq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3b_2b2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3d_2h2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3e_2b3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3f_2d1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3g_2g1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3m_22n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m3q_24k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m49_22y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m4q_21a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m52_m52.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5a_da2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5g_yh1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5h_yh2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5i_yh6.sdf -208: ok 933 # SMARTS matched the SMILES molecule -208: ok 934 # SMARTS matched the SMILES molecule -208: ok 935 # SMARTS matched the SMILES molecule -208: ok 936 # SMARTS matched the SMILES molecule -208: ok 937 # SMARTS matched the SMILES molecule -208: ok 938 # SMARTS matched the SMILES molecule -208: ok 939 # SMARTS matched the SMILES molecule -208: ok 940 # SMARTS matched the SMILES molecule -208: ok 941 # SMARTS matched the SMILES molecule -208: ok 942 # SMARTS matched the SMILES molecule -208: ok 943 # SMARTS matched the SMILES molecule -208: ok 944 # SMARTS matched the SMILES molecule -208: ok 945 # SMARTS matched the SMILES molecule -208: ok 946 # SMARTS matched the SMILES molecule -208: ok 947 # SMARTS matched the SMILES molecule -208: ok 948 # SMARTS matched the SMILES molecule -208: ok 949 # SMARTS matched the SMILES molecule -208: ok 950 # SMARTS matched the SMILES molecule -208: ok 951 # SMARTS matched the SMILES molecule -208: ok 952 # SMARTS matched the SMILES molecule -208: ok 953 # SMARTS matched the SMILES molecule -208: ok 954 # SMARTS matched the SMILES molecule -208: ok 955 # SMARTS matched the SMILES molecule -208: ok 956 # SMARTS matched the SMILES molecule -208: ok 957 # SMARTS matched the SMILES molecule -208: ok 958 # SMARTS matched the SMILES molecule -208: ok 959 # SMARTS matched the SMILES molecule -208: ok 960 # SMARTS matched the SMILES molecule -208: ok 961 # SMARTS matched the SMILES molecule -208: ok 962 # SMARTS matched the SMILES molecule -208: ok 963 # SMARTS matched the SMILES molecule -208: ok 964 # SMARTS matched the SMILES molecule -208: ok 965 # SMARTS matched the SMILES molecule -208: ok 966 # SMARTS matched the SMILES molecule -208: ok 967 # SMARTS matched the SMILES molecule -208: ok 968 # SMARTS matched the SMILES molecule -208: ok 969 # SMARTS matched the SMILES molecule -208: ok 970 # SMARTS matched the SMILES molecule -208: ok 971 # SMARTS matched the SMILES molecule -208: ok 972 # SMARTS matched the SMILES molecule -208: ok 973 # SMARTS matched the SMILES molecule -208: ok 974 # SMARTS matched the SMILES molecule -208: ok 975 # SMARTS matched the SMILES molecule -208: ok 976 # SMARTS matched the SMILES molecule -208: ok 977 # SMARTS matched the SMILES molecule -208: ok 978 # SMARTS matched the SMILES molecule -208: ok 979 # SMARTS matched the SMILES molecule -208: ok 980 # SMARTS matched the SMILES molecule -208: ok 981 # SMARTS matched the SMILES molecule -208: ok 982 # SMARTS matched the SMILES molecule -208: ok 983 # SMARTS matched the SMILES molecule -208: ok 984 # SMARTS matched the SMILES molecule -208: ok 985 # SMARTS matched the SMILES molecule -208: ok 986 # SMARTS matched the SMILES molecule -208: ok 987 # SMARTS matched the SMILES molecule -208: ok 988 # SMARTS matched the SMILES molecule -208: ok 989 # SMARTS matched the SMILES molecule -208: ok 990 # SMARTS matched the SMILES molecule -208: ok 991 # SMARTS matched the SMILES molecule -208: ok 992 # SMARTS matched the SMILES molecule -208: ok 993 # SMARTS matched the SMILES molecule -208: ok 994 # SMARTS matched the SMILES molecule -208: 1..994 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5k_yh3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5l_yh4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5n_yh7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5o_x48.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m5u_20f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m6l_21v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m6p_20r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m6q_20t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m6u_ttn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m72_m72.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m74_m74.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m7b_28c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m7x_27q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m7y_2gh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m81_pnw.sdf -181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -181: ok 2 # gradients -181: ok 3 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m82_ngb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m8e_29v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m8h_r4m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4m8l_5rp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ma7_p2z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4man_1y1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mb9_28f.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mbc_28g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mbi_26k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mbl_26l.sdf -197/229 Test #208: test_smilesmatch_1 ............... Passed 8.48 sec -test 209 - Start 209: test_unitcell_1 - -209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" -209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -209: Environment variables: -209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -209: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mbs_mrv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mc1_526.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mc6_23k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mc9_23l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcb_21w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcc_21x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcd_22l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcp_28z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcq_29c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcr_29d.sdf -209: # Testing unit cell transformations ... -209: 1..12 -209: ok 1 # a distance -209: ok 2 # b distance -209: ok 3 # c distance -209: ok 4 # alpha angle -209: ok 5 # beta angle -209: ok 6 # gamma angle -209: ok 7 # a distance -209: ok 8 # b distance -209: ok 9 # c distance -209: ok 10 # a angle -209: ok 11 # beta angle -209: ok 12 # gamma angle -209: # Testing unit cell coordinate functions ... -209: 13..24 -209: ok 13 # wrapped cartesian x -209: ok 14 # wrapped cartesian y -209: ok 15 # wrapped cartesian z -209: ok 16 # wrapped fractional x -209: ok 17 # wrapped fractional y -209: ok 18 # wrapped fractional z -209: ok 19 # cart2frac x -209: ok 20 # cart2frac y -209: ok 21 # cart2frac z -209: ok 22 # frac2cart x -209: ok 23 # frac2cart y -209: ok 24 # frac2cart z -209: # cell volume 45.64 -209: # lattice type 2 -209: # cell volume 45.64 -209: # lattice type 2 -198/229 Test #209: test_unitcell_1 .................. Passed 0.18 sec -test 210 - Start 210: test_cmlreadfile_1 - -210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" -210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -210: Environment variables: -210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -210: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mcv_29k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4md6_24e.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mdd_29m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mdk_u94.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mdn_y30.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mdq_28w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mds_23h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mdt_24g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4med_rtx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mep_24y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mes_26g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mf0_29z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mf1_29y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mf3_sxi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mfb_29t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mg7_27h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mgi_cmp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mgy_h07.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mgz_hr6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mh0_hr4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mh7_mh7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mha_4mh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mhw_0yn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mia_28l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mib_28m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mik_jil.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mjo_2c1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mjp_27o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mjq_27r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mjr_0la.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mju_27s.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mjv_27v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk0_29x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk1_27y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk2_28b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk5_28a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk7_28o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk8_28q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mk9_28r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mka_2ay.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mkb_28v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mkc_4mk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mkt_1v6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mkt_28t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ml4_pye.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mle_vo1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mlh_vo2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mlp_2cx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mmm_bp7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mne_573.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mnf_29l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mns_2ax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mnw_zbr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mnx_29n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mny_29o.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mre_2c9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mrf_2ck.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mrg_24w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mrm_2by.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mro_mg0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mrw_mrw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mrz_2zv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ms1_381.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ms4_2c0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msc_2zt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mse_2zu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msf_3hy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msg_2c6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msh_2d0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msk_2c8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msl_2et.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msn_2zq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4msu_2eu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mt9_2d6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mta_2d2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mtb_bzy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mti_2dx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mtw_2g7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mu3_ig2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mu4_iyp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mu7_2dy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mue_2dh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muf_2dj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mug_2dk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muh_2dn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mui_2dq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muj_2du.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muk_2dv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mul_2dw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mun_2dz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muu_218.sdf -210: # Unit tests for OBMol -210: ok 1 -210: ok 2! -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muw_2f4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mux_2e4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4muy_2e5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mv0_2e6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mv5_2e7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mv7_ppf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mvh_2f5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mwo_2e2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mwx_zmr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mwy_lnv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mx1_1mx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mx5_5mx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mxc_dwf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4my6_3vh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4myd_164.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4mye_xmm.sdf -210: ok 3! -210: ok 4! -210: ok 5! -210: 1..5 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4myq_19t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n00_2ex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n0s_dhc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n14_wr7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1b_2fs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1o_lsa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1p_wm1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1q_wm2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1r_wm3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1s_wm4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1t_2gd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1u_2ge.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n1z_n1z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n34_2f8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n3r_2gu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n4d_xx8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n4s_2h1.sdf -199/229 Test #210: test_cmlreadfile_1 ............... Passed 1.19 sec -test 211 - Start 211: inchiSamples.sdf_Test - -211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" -211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -211: Environment variables: -211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -211: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n4t_2gv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n4v_2gy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n4w_snt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n5g_k09.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n65_aqn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n6y_2hv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n6z_2hw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n70_2hx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n73_coh.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 5 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 24 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n7a_3ax.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n7e_2jq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n7u_2ja.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n86_gbj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n8d_2ks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n8e_2kv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n8q_fa0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n8r_k08.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n8s_eac.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n93_6m1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n96_6ni.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n97_2hu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n98_4fc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n99_2j1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9a_2j2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9b_2hh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9c_2zm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9d_2hj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9e_2hl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9q_uq1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n9s_8hx.sdf -211: ============================== -211: *** Open Babel Warning in InChI code -211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4na7_1t5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4na8_1t6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4na9_1t7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nah_2vj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nak_pbq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nal_h70.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nan_2jm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nap_dtr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nat_2w5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nau_2w3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nb4_sh3.sdf -61: 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0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -183: strbnd ( 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nda_niy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ne2_sh2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nej_2k1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4neu_q1a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nev_2jr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nf5_2jj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nfi_jd5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nfl_2jw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nfn_2kc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nfs_naj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ng6_ris.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ng9_2ke.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4nga_2kf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ngm_jb7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ngn_j96.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ngp_j31.sdf -179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) -179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) -179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) -179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) -179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) -179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) -179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) -179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) -179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, 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in InChI code -211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) -211: 1..41 -211: # molecules converted -211: ok 1 # InChI matched expected -211: ok 2 # InChI matched expected -211: ok 3 # InChI matched expected -211: ok 4 # InChI matched expected -211: ok 5 # InChI matched expected -211: ok 6 # InChI matched expected -211: ok 7 # InChI matched expected -211: ok 8 # InChI matched expected -211: ok 9 # InChI matched expected -211: ok 10 # ignored empty InChI -211: ok 11 # ignored empty InChI -211: ok 12 # ignored empty InChI -211: ok 13 # InChI matched expected -211: ok 14 # InChI matched expected -211: ok 15 # InChI matched expected -211: ok 16 # InChI matched expected -211: ok 17 # InChI matched expected -211: ok 18 # InChI matched expected -211: ok 19 # InChI matched expected -211: ok 20 # InChI matched expected -211: ok 21 # InChI matched expected -211: ok 22 # InChI matched expected -211: ok 23 # InChI matched expected -211: ok 24 # InChI matched expected -211: ok 25 # InChI matched expected -211: ok 26 # InChI matched expected -211: ok 27 # ignored empty InChI -211: ok 28 # ignored empty InChI -211: ok 29 # InChI matched expected -211: ok 30 # InChI matched expected -211: ok 31 # InChI matched expected -211: ok 32 # InChI matched expected -211: ok 33 # InChI matched expected -211: ok 34 # InChI matched expected -211: ok 35 # InChI matched expected -211: ok 36 # InChI matched expected -211: ok 37 # InChI matched expected -211: ok 38 # InChI matched expected -211: ok 39 # InChI matched expected -211: ok 40 # InChI matched expected -211: ok 41 # InChI matched expected -211: 36 molecules compared -211: # 5 # empty molecules skipped -211: 0 failures -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4o2p_11v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4o33_tzn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4o3q_xg4.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oa7_2xs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oaa_tdg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oar_2s0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oas_2sw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oba_2tw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4obo_2qv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4obp_2qu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4obq_2qt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4obr_idr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4obz_2s4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oc0_2r7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oc1_2qs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oc2_2qq.sdf -200/229 Test #211: inchiSamples.sdf_Test ............ Passed 1.60 sec -test 212 - Start 212: inchiSamplesTechMan.sdf_Test - -212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" -212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -212: Environment variables: -212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -212: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oc3_2qp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oc4_2qn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oc5_2qm.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oo9_2u8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4op1_2uw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4op2_2ux.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4op3_2uy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4opn_zbf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4opp_11z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oq3_2v8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oq5_2uu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oq6_2uv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oql_f2u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oqm_fdu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oqn_edu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4oqx_edv.sdf -179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -179: ok 4 # gradients -179: ok 5 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4or2_fm9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4or5_yt3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4or7_25u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4orm_2v6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4orv_xxc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4orx_peu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4osg_06u.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ot5_481.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ot6_2v1.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p8n_r57.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p8o_883.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p8p_rg2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p8t_r26.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p8y_38c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p90_2k0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p9w_r3m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p9x_r3g.sdf -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table04 :Salt was disconnected; -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table09 :Ambiguous stereo: center(s); -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4p9y_2ko.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pax_nu1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pbs_2l7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pbt_2lq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pf3_hfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pf5_m3n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pfd_2r2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pgl_sol.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pgn_3io.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pgq_1fz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ph4_2ug.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ph9_ibp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4phk_2ub.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4phm_2ud.sdf -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table10 :Ambiguous stereo: center(s) -212: 1..44 -212: # molecules converted -212: ok 1 # InChI matched expected -212: ok 2 # InChI matched expected -212: ok 3 # InChI matched expected -212: ok 4 # InChI matched expected -212: ok 5 # InChI matched expected -212: ok 6 # InChI matched expected -212: ok 7 # InChI matched expected -212: ok 8 # InChI matched expected -212: ok 9 # InChI matched expected -212: ok 10 # InChI matched expected -212: ok 11 # InChI matched expected -212: ok 12 # InChI matched expected -212: ok 13 # InChI matched expected -212: ok 14 # InChI matched expected -212: ok 15 # InChI matched expected -212: ok 16 # InChI matched expected -212: ok 17 # InChI matched expected -212: ok 18 # InChI matched expected -212: ok 19 # InChI matched expected -212: ok 20 # InChI matched expected -212: ok 21 # InChI matched expected -212: ok 22 # InChI matched expected -212: ok 23 # InChI matched expected -212: ok 24 # InChI matched expected -212: ok 25 # InChI matched expected -212: ok 26 # ignored empty InChI -212: ok 27 # InChI matched expected -212: ok 28 # InChI matched expected -212: ok 29 # ignored empty InChI -212: ok 30 # InChI matched expected -212: ok 31 # ignored empty InChI -212: ok 32 # InChI matched expected -212: ok 33 # InChI matched expected -212: ok 34 # ignored empty InChI -212: ok 35 # InChI matched expected -212: ok 36 # InChI matched expected -212: ok 37 # InChI matched expected -212: ok 38 # InChI matched expected -212: ok 39 # ignored empty InChI -212: ok 40 # InChI matched expected -212: ok 41 # InChI matched expected -212: ok 42 # ignored empty InChI -212: ok 43 # ignored empty InChI -212: ok 44 # ignored empty InChI -212: 36 molecules compared -212: # 8 # empty molecules skipped -212: 0 failures -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4phu_2yb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4phw_2w1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pio_avi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4piv_2w4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pjv_2yq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pk5_pkj.sdf -180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) -180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) -180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) -180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) -180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) -180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) -180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) -180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) -180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) -180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) -180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) -180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) -180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) -180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) -180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) -180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) -180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) -180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) -180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) -180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) -180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) -180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) -180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) -180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) -180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) -180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) -180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) -180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) -180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) -180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) -180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) -180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) -180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) -180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) -180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) -180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) -180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) -180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) -180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) -180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) -180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) -180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pk6_pkl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pkr_2zl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pks_30h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pkt_30o.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pku_30p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pkv_30r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ple_eph.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pm0_32v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pm1_esz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pme_cur.sdf -201/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 1.62 sec -test 213 - Start 213: inchiSteffen_PubChem.smi_Test - -213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" -213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -213: Environment variables: -213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu: -213: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pmm_31v.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pmp_31w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pms_31x.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pmt_31y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pnc_7np.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pni_kqq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pnk_kzq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pnu_2vd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pnw_2vm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pnz_2vh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4poh_2vr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4poj_2vp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pov_2vy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pox_2w2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pp0_op1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pp3_2vz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pp5_2w0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pp7_2vx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pp9_2vt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ppa_2vu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ppb_2vv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ppc_2vw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pqn_2w6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pr4_2w8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pr8_urc.sdf -182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) -182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) -182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) -182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) -182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) -182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) -182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) -182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) -182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) -182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) -182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) -182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) -182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) -182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) -182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) -182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) -182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) -182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) -182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) -182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) -182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) -182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4prq_t3y.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4prr_2w9.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q9s_30g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q9z_pzw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qa0_shh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qaa_kk1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qab_kk2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qac_kk3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qag_f95.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qb8_1te.sdf -213: ============================== -213: *** Open Babel Warning in InChI code -213: #6 :Accepted unusual valence(s): C(3); -213: ============================== -213: *** Open Babel Warning in InChI code -213: #8 :Salt was disconnected; -182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) -182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) -182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) -182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) -182: ok 4 # gradients -182: ok 5 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fiybiy.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qbj_2xq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qbk_3nz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qbx_30l.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qbz_d80.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qc0_xg1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qd3_5ae.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qd6_30t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qdd_30q.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qde_30s.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u70_q04.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u71_q03.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u73_q02.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u79_3el.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u7v_3en.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u7z_3ew.sdf -183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) -183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) -183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) -183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) -183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) -183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) -183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) -183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) -183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) -183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) -183: ok 2 # gradients -183: ok 3 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u80_3ex.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u81_3ey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u84_15p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u8w_g10.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u8z_3fe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u91_3f7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u93_990.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u96_lmt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4uag_uag.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufi_agk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufj_if7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufk_ldu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufl_dzx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufu_2zi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufy_m3w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufz_ia7.sdf -181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -181: ok 4 # gradients -181: ok 5 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ug2_ngi.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ug5_hem.sdf -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 39 N -61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 41 N -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ug5_xfk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ug6_xfj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ug9_1ew.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ugc_1q6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4uge_q15.sdf -61: 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0.00, 0.00, 0.00) -179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) -179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) -179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 6 # gradients -179: ok 7 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ynk_yw2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yo4_4ft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yo6_4gd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yo8_4ez.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yog_4f5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yoi_4f4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yoj_rfm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yp1_2ba.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yp8_4gf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypd_dkg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yps_4f6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypw_4fd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypx_4fg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypy_4f9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypz_4fl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq0_4fm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq1_4fn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq2_efy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq3_4g1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq4_4g3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq5_4g0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq6_4fx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq7_4g4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq8_4fv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yq9_4go.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqa_4gn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqb_4gm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqc_efw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqd_4gz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqg_4gy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqh_4f7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqi_4gx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqj_4gt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqk_4gs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yql_4h4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqn_4h3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqo_4h1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqp_4h6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqq_4h7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqr_4hq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqs_4h9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yqt_4h8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yr7_a1b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yrz_a2b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ys1_4g7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ys7_4gk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yt6_4jy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yt7_4k1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ytc_4hw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ytf_4hz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yth_467.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yti_vjk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ytq_tgd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yts_tgs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ytt_pud.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ytu_ler.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yu2_4h5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yur_4j7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yv5_pe4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yv5_svr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yvc_4kh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yve_4kk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yvf_xfa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yvx_gmr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yw6_g0p.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yw7_4j0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yw9_1wd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ywa_4j9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ywb_oxd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yyl_4kn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yyz_4jx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yz7_9ar.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yz9_4k7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yzm_4k4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yzn_4k5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yzu_4k6.sdf -183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) -183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) -183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) -183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) -183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) -183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) -183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) -183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) -183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) -183: bond ( -3.396, -4.839, -1.050) ( 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-0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) -182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) -182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) -182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) -182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) -182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) -182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) -182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) -182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) -182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) -182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) -182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) -182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) -182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) -182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) -182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) -182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bs8_mfx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bsk_4x7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bst_4uu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bsu_4uv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bsv_4uw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bt3_2lo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5btd_gfn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5btg_lfx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5btl_8mx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bue_4v8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bui_4v9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5buj_4vb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bv6_35g.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bvd_4vf.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzj_4wn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzk_4wp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzl_4wo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzm_4x8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzn_4xd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzo_4xc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzp_4xg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzq_4xl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzr_4xm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzs_4xk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bzt_4xj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c0k_4wk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c0l_4wj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1l_da8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1l_gdu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1m_4vo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1q_4yk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1r_51n.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1w_4xs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c24_4xo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c25_639.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c26_50h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c27_50j.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c28_4xv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c29_4xy.sdf -181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) -181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) -181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) -181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) -181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) -181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 6 # gradients -181: ok 7 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c2a_4y2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c2h_4px.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c37_4xn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c3a_urm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c3h_4xe.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c3k_4xf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c4e_4ya.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c4g_bqr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c5e_52m.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c5p_0e0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c5q_g9w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c65_y01.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c7a_4ye.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c7b_4yd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c7c_4yc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c7d_4yf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c7n_bmf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c7v_pyc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c83_4yn.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkq_5d0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkr_5cz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dks_5c6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dl1_5c2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dl4_5c4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlt_5jk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlw_5d5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlw_nkp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlx_5d2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlz_5d1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dmc_5dh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dmf_5dg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dnl_5dl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dnx_5ld.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dog_5dt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5doh_5du.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dp0_5es.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dpe_5h8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dpf_5h9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dpx_l3b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq1_5hl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq2_5ho.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq4_5hq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq5_5hs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqe_5e4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqf_cze.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqi_dcp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqq_66r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr0_5gc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr1_5gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr3_5gl.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr4_5gq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr7_5hj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr8_5g1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drb_5fj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drc_5er.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dri_5eq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drp_5ep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drq_5em.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drr_5en.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drt_5eg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dry_5ek.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dsg_0hk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dsx_5ew.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dsy_uhb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dt2_5ev.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dtj_5g8.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dtm_5f4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dtq_5f6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dtr_5f7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dtw_5f9.sdf -179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -179: ok 8 # gradients -179: ok 9 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5du4_5ff.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5du6_g59.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5du8_5fk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5duc_g51.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5due_5fy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5duf_g7a.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dug_5fv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5duh_5ft.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5duw_5go.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dw0_pls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dw1_5gd.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dwg_5g4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dwi_5g3.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dwj_5j2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dwr_5h7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dwv_5j4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dx4_e0c.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dx6_5gy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dx7_5h6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxh_5h2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxk_5j1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxm_5j0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxq_5hz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxu_5h5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dy4_5gn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dy5_5gr.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dy7_5gt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dya_5gv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyb_5k2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyc_5gu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyt_5hb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyu_mz0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyw_5hf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyy_5hh.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dz2_212.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dzh_5kg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dzi_5kf.sdf -183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) -183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) -183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) -183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) -183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) -183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) -183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) -183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) -183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) -183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) -183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) -183: 6 ( 2.555, -2.666, 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0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) -181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -181: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) -183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) -183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) -183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) -183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) -183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 6 # gradients -183: ok 7 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ilw_uri.sdf -180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) -180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) -180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) -180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) -180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) -180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) -180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) -180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) -180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) -180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) -180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) -180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) -180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 6 # gradients -180: ok 7 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : fizgok.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ily_dpo.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ime_6bz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5imp_jf1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5imx_cz4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5in9_6c0.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5io7_d12.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ioy_6c5.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ioz_6c4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ip6_6c9.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iyy_r40.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iz0_6f1.sdf -181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -181: ok 8 # gradients -181: ok 9 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5myn_zuf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5myr_udy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5mys_yp6.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5myt_zqc.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5myw_wcu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5mzc_8eq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5mzi_fyk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5mzj_tep.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5mzk_ok1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5n0d_8f2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5n16_8fn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5n17_8fk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5n18_8hz.sdf -183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) -183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) -183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) -183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) -183: ok 8 # gradients -183: ok 9 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nba_8s5.sdf -180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) -180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) -180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) -180: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) -180: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) -180: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) -180: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) -180: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) -180: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) -180: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) -180: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) -180: strbnd ( 14.683, 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2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) -180: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) -180: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) -180: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) -180: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) -180: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) -180: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) -180: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) -180: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) -180: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) -180: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) -180: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nk6_90w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nk8_90z.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nk9_912.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nka_91h.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkb_8zt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkc_90t.sdf -182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) -182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) -182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) -182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) -182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) -182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) -182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) -182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) -182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) -182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) -182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) -182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 6 # gradients -182: ok 7 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fizgok.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkd_91k.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nke_90b.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkf_8zn.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkg_8zk.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkh_8zq.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nki_8zw.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nkl_91t.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nky_91w.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5nma_9cw.sdf -61: 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5qck_buv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5qcl_buy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5qcm_bvj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5qcn_bvm.sdf -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 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-0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5um6_8ea.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5unf_8es.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5unh_8em.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5unt_8j1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5unv_8j7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5unw_8f7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5unx_8f1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uo8_8ev.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uo9_8j4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uoa_8ey.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uob_m4r.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uoo_8fv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uop_8g4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uoq_8g1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uor_8gv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uox_8gy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uoy_8hm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5up0_8hp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5up3_8gs.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5upe_8hy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5upf_8hv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5upg_8gj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5upj_uin.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5upu_6q9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5upv_8kv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uq0_wp1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uqv_8jm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uqx_8jp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ur1_yy9.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ur3_8oy.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ur5_8kp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ur6_8km.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ura_8ks.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5urj_8ls.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5urk_8lp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5urv_ner.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5usq_8ly.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut2_3yt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut3_ik1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut4_dqx.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut5_2hb.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut6_8my.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ute_8m4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5utn_8ma.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uu1_7dz.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uv3_8n4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvc_8pv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvp_8n7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvs_8o1.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvt_8nv.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvu_8o4.sdf -202/229 Test #27: test_canonstable_1 ............... Passed 110.27 sec -test 214 - Start 214: pytest_babel - -214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" -214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -214: Test timeout computed to be: 1500 -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvv_8ns.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvw_8ng.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvx_8nm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvy_8nj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uvz_8np.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uwf_8q7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uwk_8om.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uwl_8oj.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uwm_8oa.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uwn_8o7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uy6_8r4.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uyj_8r7.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5v0u_8qg.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5v0v_8qp.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5v0v_8qs.sdf -180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) -180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) -180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) -180: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) -180: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) -180: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) -180: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) -180: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) -180: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) -180: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) -180: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) -180: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) -180: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) -180: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) -180: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) -180: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) -180: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) -180: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) -180: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) -180: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) -180: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) -180: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) -180: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) -180: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) -180: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) -180: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) -180: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) -180: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 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( 0.00, 0.01, 0.01) -181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 10 # gradients -181: ok 11 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. 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/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpa_agf.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpp_tcm.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8ico_azt.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8mht_du.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf -203/229 Test #61: test_addh_1 ...................... Passed 110.44 sec -test 215 - Start 215: pytest_sym - -215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" -215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -215: Test timeout computed to be: 1500 -215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) -180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) -180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) -180: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) -180: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -180: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) -180: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) -180: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) -180: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) -180: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) -180: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) -180: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) -180: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -180: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) -180: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) -180: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) -180: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) -180: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) -180: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) -180: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) -180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) -180: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) -180: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) -180: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) -180: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) -180: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) -180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) -180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) -180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) -180: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) -180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) -180: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) -180: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) -180: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) -180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) -180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) -180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) -182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) -182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) -182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) -182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) -182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) -182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) -182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) -182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) -182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) -182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) -182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) -182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) -182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) -182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) -182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) -182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) -182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) -182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) -182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) -182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) -182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) -182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) -182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) -182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) -182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) -182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) -182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) -182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) -182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) -182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) -182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) -182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) -182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) -182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) -182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 10 # gradients -183: ok 11 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 8 # gradients -180: ok 9 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : semdix.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 12 # gradients -179: ok 13 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) -182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) -182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) -182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) -182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) -182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) -182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) -182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) -182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) -182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) -182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) -182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) -182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) -182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) -182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) -182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) -182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) -182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) -182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) -182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) -182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) -182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) -182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) -182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) -182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) -182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) -182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) -182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) -182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) -182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) -180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) -180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) -180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) -180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) -180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) -180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) -180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) -180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) -180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) -180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) -180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) -180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) -180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) -180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) -180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) -180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) -180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) -180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) -180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) -180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) -180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) -180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) -180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) -180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) -180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) -180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) -180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) -180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) -180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) -180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) -180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) -180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) -180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) -179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) -179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) -179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) -179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) -179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) -179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) -179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) -179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) -179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) -179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) -179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) -179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 12 # gradients -181: ok 13 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 8 # gradients -182: ok 9 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : semdix.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) -179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) -179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) -179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) -179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) -179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) -179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) -179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) -179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) -179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) -179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) -180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) -180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) -180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) -180: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) -180: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) -180: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) -180: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) -180: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) -180: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) -180: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) -180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) -180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) -180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) -180: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) -180: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) -180: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) -180: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) -180: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) -180: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) -180: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) -180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) -180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) -180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) -180: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) -180: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) -180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) -180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 12 # gradients -183: ok 13 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) -181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) -181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) -181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) -181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) -181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) -181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) -181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) -181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) -181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) -181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) -181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) -181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) -182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) -182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) -182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) -182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) -182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) -182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) -182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) -182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) -182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) -182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) -182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) -182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) -182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) -182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) -182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) -182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) -182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) -182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) -182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) -182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) -182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) -182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) -182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) -182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) -182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) -182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) -182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) -182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) -182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) -182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) -182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) -182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) -180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) -180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) -180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) -180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) -180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) -180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) -180: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) -180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) -180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) -180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) -180: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) -180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) -180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) -180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) -180: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) -180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) -180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) -180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) -180: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) -180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) -180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) -180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) -180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) -180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) -179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) -179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) -179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) -179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) -179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) -179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) -179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) -179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) -179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) -179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) -183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) -183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) -183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) -183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) -183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) -183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) -183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) -183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) -183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) -183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) -183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) -182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) -182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) -182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) -182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) -182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) -182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) -182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) -182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) -182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) -182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) -182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) -182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) -182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) -182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) -182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) -182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) -182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) -182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) -182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) -182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) -182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) -182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) -182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) -182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) -182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) -181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) -181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) -181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) -181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) -181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) -181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) -181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) -181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) -181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) -181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) -181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) -181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) -181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) -181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) -181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) -181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) -180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) -180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) -180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) -180: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) -180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) -180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) -180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) -180: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) -180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) -180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) -180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) -180: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) -180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) -180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) -180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) -180: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) -180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) -180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) -180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) -180: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) -180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) -180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) -179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) -179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) -179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) -179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) -179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) -179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) -179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) -179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) -179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) -179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) -183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) -183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) -183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) -183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) -183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) -183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) -183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) -183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) -183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) -183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) -183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) -183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) -181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) -181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) -181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) -181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) -181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) -181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) -181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) -181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) -181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) -181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) -181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) -182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) -182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) -182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) -182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) -182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) -182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) -182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) -182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) -182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) -182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) -182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) -182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) -182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) -182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) -182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) -182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) -182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) -182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) -179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) -179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) -179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) -179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) -179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) -180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) -180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) -180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) -180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) -180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) -180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) -180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) -180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) -180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) -180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) -180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) -180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) -180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) -180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) -180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) -180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) -180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) -180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) -180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) -180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) -180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) -180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) -180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 10 # gradients -180: ok 11 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : surdox02.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) -183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) -183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) -183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) -183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) -183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) -183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) -183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) -183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) -183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) -183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -18: 137 -182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) -182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) -182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) -182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) -182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) -182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) -182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) -182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) -182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) -182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) -182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) -182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) -182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) -182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) -182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) -181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) -181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) -181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) -181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) -181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) -181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) -181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) -181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) -181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) -181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) -179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) -179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) -179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) -179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) -179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) -179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) -179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) -179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) -179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) -179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) -179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) -179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) -179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) -180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) -180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) -180: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) -180: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) -180: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) -180: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) -180: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) -180: 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01) -180: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) -180: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) -180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) -180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) -180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) -180: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) -180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) -180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) -180: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) -180: torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00) -180: oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34) -180: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) -180: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) -180: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) -180: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) -180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) -180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) -180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) -180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) -180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) -180: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) -180: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) -180: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) -180: torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00) -180: oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48) -180: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) -180: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) -180: 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12) -180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) -180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) -180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) -183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) -183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) -183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) -183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) -183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) -183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) -183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) -183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) -183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) -182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) -182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) -182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) -182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) -182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) -182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) -182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) -182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) -182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) -182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) -182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) -182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) -182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) -182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) -182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) -182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) -182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) -182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) -182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) -182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 10 # gradients -182: ok 11 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : surdox02.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) -181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) -181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) -181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) -181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) -181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) -179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) -179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) -179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) -179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) -179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) -179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) -179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) -179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) -179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) -179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) -179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) -180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) -180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) -180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) -180: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) -180: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) -180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) -180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) -180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) -180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) -180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) -180: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) -180: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) -180: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) -180: torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00) -180: oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32) -180: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) -180: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) -180: 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28) -180: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) -180: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) -180: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) -180: torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00) -180: oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45) -180: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) -180: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) -180: 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07) -180: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) -180: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) -180: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) -180: torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00) -180: oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65) -180: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) -180: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) -180: ok 12 # gradients -180: ok 13 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : valwou.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) -183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) -183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) -183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) -183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) -183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) -182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) -182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) -182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) -182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) -182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) -182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) -182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) -182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) -182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) -182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) -182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) -182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) -182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) -182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) -182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) -182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) -182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) -182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) -182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) -182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) -182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) -182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) -182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) -182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) -182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) -182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) -182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) -182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) -182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) -182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) -182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) -182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) -182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) -182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) -182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) -182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) -182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) -182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) -182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) -179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) -179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) -179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) -179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) -179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) -179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) -179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) -179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) -179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) -179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) -179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) -179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) -179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) -181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) -181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) -181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) -181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) -181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) -181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) -181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) -181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) -181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) -181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) -181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) -181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) -180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) -180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) -180: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) -180: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) -180: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) -180: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) -180: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) -180: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) -180: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) -180: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) -180: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) -180: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) -180: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) -180: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) -180: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) -180: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) -180: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) -180: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) -180: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) -180: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) -180: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) -180: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) -180: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) -180: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) -180: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) -180: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) -180: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) -180: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) -180: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) -180: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) -180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) -180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) -180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) -183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) -183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) -183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) -183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) -183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) -183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) -183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) -183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) -183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) -183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) -183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) -183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) -183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) -182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) -182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) -182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) -182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) -182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) -182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) -182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) -182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) -182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) -182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) -182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) -182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) -182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) -182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) -182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) -182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) -182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) -182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) -182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) -182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) -182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) -182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) -182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) -182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) -182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) -182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) -182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) -182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) -182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) -182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) -182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) -182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) -182: ok 12 # gradients -182: ok 13 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : valwou.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) -179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) -179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) -179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) -181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) -181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) -181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) -181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) -181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) -181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) -181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) -181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) -181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) -181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) -180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) -180: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) -180: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) -180: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) -180: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) -180: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) -180: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) -180: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) -180: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) -180: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) -180: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) -180: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) -180: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) -180: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) -180: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) -180: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) -180: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) -180: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) -180: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) -180: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) -180: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) -180: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) -180: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) -180: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) -180: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) -180: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) -180: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) -180: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) -180: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) -180: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) -180: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) -180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) -180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) -183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) -183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) -183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) -183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) -183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) -183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) -183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) -183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) -183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) -183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) -179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) -182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) -182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) -182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) -182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) -182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) -182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) -182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) -182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) -182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) -182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) -182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) -182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) -182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) -182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) -182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) -182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) -182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) -182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) -182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) -182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) -182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) -182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) -182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) -182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) -182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) -182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) -182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) -182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) -182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) -182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) -182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) -182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) -181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) -181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) -181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) -181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) -181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) -181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) -181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) -181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) -181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) -181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) -181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) -181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) -181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) -181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) -180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) -180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) -180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) -180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) -180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) -180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) -180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) -180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) -180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) -180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) -180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) -180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) -180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) -180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) -180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) -180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) -180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) -180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) -180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) -180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) -180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) -180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) -180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) -180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) -180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) -180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) -180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) -180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) -180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) -183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) -183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) -183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) -183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) -183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) -183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) -183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) -183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) -183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) -183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) -183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) -183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) -183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) -182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) -182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) -182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) -182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) -182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) -182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) -182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) -182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) -182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) -182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) -182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) -182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) -182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) -182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) -182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) -182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) -182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) -182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) -182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) -182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) -182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) -182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) -182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) -182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) -182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) -182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) -182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) -182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) -182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) -182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) -181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) -181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) -181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -179: ok 14 # gradients -179: ok 15 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) -183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) -183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) -183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) -182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) -182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) -182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) -182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) -182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) -182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) -182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) -182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) -182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) -182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) -182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) -182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) -182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) -182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) -182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) -182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) -182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) -182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) -182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) -182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) -182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) -182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) -182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) -182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) -182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) -182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) -182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) -182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) -182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) -179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) -179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) -179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) -179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) -179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 14 # gradients -180: ok 15 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : vuwxug.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -181: ok 14 # gradients -181: ok 15 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) -180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) -180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) -180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) -180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) -180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) -180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) -180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) -180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) -180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) -180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) -180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) -180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) -180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) -180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:7: SyntaxWarning: invalid escape sequence '\P' -214: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' -214: pat = "(-?\d.*) molecule(?:s?) converted" -214: ......./usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdin = io.open(p2cwrite, 'wb', bufsize) -214: /usr/lib/python3.13/subprocess.py:1029: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdout = io.open(c2pread, 'rb', bufsize) -214: /usr/lib/python3.13/subprocess.py:1034: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stderr = io.open(errread, 'rb', bufsize) -214: ...... -214: ---------------------------------------------------------------------- -214: Ran 13 tests in 104.073s -214: -214: OK -214: -204/229 Test #214: pytest_babel ..................... Passed 106.12 sec -test 216 - Start 216: pytest_smartssym - -216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake" -216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -216: Test timeout computed to be: 1500 -216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) -183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) -183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) -183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) -183: ok 14 # gradients -183: ok 15 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 14 # gradients -182: ok 15 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : vuwxug.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) -180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) -180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) -180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) -180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) -180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) -180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) -180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) -180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) -180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) -180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) -180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) -180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -180: ok 16 # gradients -205/229 Test #180: test_ffmmff94_2 .................. Passed 204.32 sec -test 217 - Start 217: pytest_fastsearch - -217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake" -217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -217: Test timeout computed to be: 1500 -217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) -181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) -181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) -181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) -181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) -181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) -183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) -183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) -183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) -183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) -183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) -183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) -183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) -183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) -183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) -183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) -182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) -182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) -182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) -182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) -182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) -182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) -182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) -182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) -182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) -182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) -182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) -182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) -182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) -182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:7: SyntaxWarning: invalid escape sequence '\P' -217: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:33: SyntaxWarning: invalid escape sequence '\C' -217: C1(/[CH]2[CH]3\C(=C4/CC(C)(C)NC(C4)(C)C)C=C[CH]3[CH]1C=C2)=C1/CC(C)(C)NC(C1)(C)C -217: . -217: ---------------------------------------------------------------------- -217: Ran 1 test in 2.467s -217: -217: OK -217: -206/229 Test #217: pytest_fastsearch ................ Passed 4.14 sec -test 218 - Start 218: pytest_distgeom - -218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake" -218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -218: Test timeout computed to be: 1500 -218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) -179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) -179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) -179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) -182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) -182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) -182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) -182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) -182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) -182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) -182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) -182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) -182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) -182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) -182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) -182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -182: ok 16 # gradients -207/229 Test #182: test_ffmmff94_4 .................. Passed 204.36 sec -test 219 - Start 219: pytest_unique - -219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" -219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -219: Test timeout computed to be: 1500 -219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) -183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) -183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) -183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) -183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) -183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) -183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) -183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) -183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) -183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) -183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) -183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) -179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 16 # gradients -179: ok 17 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testsmartssym.py:7: SyntaxWarning: invalid escape sequence '\P' -216: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -216: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdin = io.open(p2cwrite, 'wb', bufsize) -216: /usr/lib/python3.13/subprocess.py:1029: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdout = io.open(c2pread, 'rb', bufsize) -216: /usr/lib/python3.13/subprocess.py:1034: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stderr = io.open(errread, 'rb', bufsize) -216: .... -216: ---------------------------------------------------------------------- -216: Ran 4 tests in 11.140s -216: -216: OK -216: -208/229 Test #216: pytest_smartssym ................. Passed 11.23 sec -test 220 - Start 220: pytest_kekule - -220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake" -220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -220: Test timeout computed to be: 1500 -220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) -183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) -183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) -183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) -183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) -183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) -183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) -183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) -183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) -183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) -183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:7: SyntaxWarning: invalid escape sequence '\P' -219: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:34: SyntaxWarning: invalid escape sequence '\F' -219: F/C=C\F cis-difluoroethene -219: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stdin = io.open(p2cwrite, 'wb', bufsize) -219: /usr/lib/python3.13/subprocess.py:1029: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stdout = io.open(c2pread, 'rb', bufsize) -219: /usr/lib/python3.13/subprocess.py:1034: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -219: self.stderr = io.open(errread, 'rb', bufsize) -219: . -219: ---------------------------------------------------------------------- -219: Ran 1 test in 4.360s -219: -219: OK -219: -209/229 Test #219: pytest_unique .................... Passed 5.63 sec -test 221 - Start 221: pytest_pdbformat - -221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake" -221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -221: Test timeout computed to be: 1500 -221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:7: SyntaxWarning: invalid escape sequence '\P' -221: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -221: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stdin = io.open(p2cwrite, 'wb', bufsize) -221: /usr/lib/python3.13/subprocess.py:1029: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stdout = io.open(c2pread, 'rb', bufsize) -221: /usr/lib/python3.13/subprocess.py:1034: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -221: self.stderr = io.open(errread, 'rb', bufsize) -221: . -221: ---------------------------------------------------------------------- -221: Ran 1 test in 0.955s -221: -221: OK -221: -210/229 Test #221: pytest_pdbformat ................. Passed 2.09 sec -test 222 - Start 222: pytest_RInChI - -222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake" -222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -222: Test timeout computed to be: 1500 -179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) -181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) -181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) -181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) -183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) -183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) -183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 16 # gradients -181: ok 17 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 16 # gradients -183: ok 17 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testkekule.py:7: SyntaxWarning: invalid escape sequence '\P' -220: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -220: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stdin = io.open(p2cwrite, 'wb', bufsize) -220: /usr/lib/python3.13/subprocess.py:1029: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stdout = io.open(c2pread, 'rb', bufsize) -220: /usr/lib/python3.13/subprocess.py:1034: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -220: self.stderr = io.open(errread, 'rb', bufsize) -220: ... -220: ---------------------------------------------------------------------- -220: Ran 3 tests in 10.790s -220: -220: OK -220: -211/229 Test #220: pytest_kekule .................... Passed 11.16 sec -test 223 - Start 223: pybindtest_bindings - -223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake" -223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -223: Test timeout computed to be: 1500 -223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -222: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testRInChI.py:7: SyntaxWarning: invalid escape sequence '\P' -222: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -222: .. -222: ---------------------------------------------------------------------- -222: Ran 2 tests in 14.339s -222: -222: OK -222: -212/229 Test #222: pytest_RInChI .................... Passed 15.55 sec -test 224 - Start 224: pybindtest__pybel - -224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" -224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -224: Test timeout computed to be: 1500 -224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -179: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 18 # gradients -179: ok 19 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) -179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) -179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) -179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) -179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) -179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) -179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) -179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) -179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) -179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) -179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) -179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -181: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) -179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) -179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) -179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) -179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) -179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) -179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) -179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) -179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) -179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) -179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) -179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 18 # gradients -183: ok 19 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 18 # gradients -181: ok 19 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) -183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) -183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) -183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) -183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) -183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) -183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) -183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) -183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) -183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) -183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) -181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) -181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) -181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) -181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) -181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) -181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) -181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) -181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) -181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) -181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) -181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) -181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) -181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) -181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) -181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) -181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 20 # gradients -179: ok 21 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -18: 135 -183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) -183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) -183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) -183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) -183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) -183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) -183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) -183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) -183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) -183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) -183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) -181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) -181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) -181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) -181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) -181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) -181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) -181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) -181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) -181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) -181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) -181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) -181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) -181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) -179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) -179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) -179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) -179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) -179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) -179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) -179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) -181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) -181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) -181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) -181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) -181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) -183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) -183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) -183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) -183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) -183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) -183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) -183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) -179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) -179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) -179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) -181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) -181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) -181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) -181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) -181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) -181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) -181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 20 # gradients -181: ok 21 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 20 # gradients -183: ok 21 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) -181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) -181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) -181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) -181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) -181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) -181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) -181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -179: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -179: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -179: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -179: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -179: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -179: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -179: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -179: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) -183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) -183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) -183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) -183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) -183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) -183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) -183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) -181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) -181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) -181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) -179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) -179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) -179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) -179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) -183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) -183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) -183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) -183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) -181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -181: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -181: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -181: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -181: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -181: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -181: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -181: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -181: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -181: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -181: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -181: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -181: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -181: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -181: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -181: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -181: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) -179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -181: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -181: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -181: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -181: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -181: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -181: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -181: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -181: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) -179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) -181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) -181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) -181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) -181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) -183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) -183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) -183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) -183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) -179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) -181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) -181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) -183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -179: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -179: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -179: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -179: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -179: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) -181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) -181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) -183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) -183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) -179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -179: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -179: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -179: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -179: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -179: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -179: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) -183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -179: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -179: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -179: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -179: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -179: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -179: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -179: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -179: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -181: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -181: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -181: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -181: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -181: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -181: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -181: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -181: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -181: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -181: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -181: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -181: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) -179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -179: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -179: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -179: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -181: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) -179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) -179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) -179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) -179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) -179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) -179: ok 22 # gradients -179: ok 23 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -181: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -181: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -181: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -181: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -181: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -181: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) -179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) -179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) -179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) -179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) -179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) -179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) -179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) -179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) -179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) -179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) -179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) -179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) -179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) -179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) -179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) -179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) -179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) -179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) -179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) -179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) -179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) -179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) -179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) -179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) -179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) -179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) -179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) -179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) -179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) -179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) -179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) -179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) -179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) -179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) -179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) -179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) -179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) -179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) -179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) -179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) -179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) -179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) -179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) -179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) -179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) -179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) -179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) -179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) -179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) -179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) -179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) -179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) -179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) -179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) -179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) -179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) -179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) -179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) -179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) -179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) -179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) -179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) -179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) -179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) -179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) -179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) -179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) -179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) -179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) -179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) -179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) -179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) -179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) -179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) -179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) -179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) -179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) -179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) -179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) -179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) -179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) -179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) -179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) -179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) -179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) -179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) -179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) -181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) -181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) -181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) -181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) -181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) -181: ok 22 # gradients -181: ok 23 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) -183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) -183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) -183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) -183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) -183: ok 22 # gradients -183: ok 23 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) -179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) -179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) -179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) -179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) -179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) -179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) -179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) -179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) -179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) -179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) -179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) -179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) -179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) -179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) -179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) -179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) -179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) -179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) -179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) -179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) -179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) -179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) -179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) -179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) -179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) -179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) -179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) -179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) -179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) -179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) -179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) -179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) -179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) -179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) -179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) -179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) -179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) -179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) -179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) -179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) -179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) -181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) -181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) -181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) -181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) -181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) -181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) -181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) -181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) -181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) -181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) -181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) -181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) -181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) -181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) -181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) -181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) -181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) -181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) -181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) -181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) -181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) -181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) -181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) -181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) -181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) -181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) -181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) -181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) -181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) -181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) -181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) -181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) -181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) -181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) -181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) -181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) -181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) -181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) -181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) -181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) -181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) -181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) -181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) -181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) -183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) -183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) -183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) -183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) -183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) -183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) -183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) -183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) -183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) -183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) -183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) -183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) -183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) -183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) -183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) -183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) -183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) -183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) -183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) -183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) -183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) -183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) -183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) -183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) -183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) -183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) -183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) -183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) -183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) -183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) -183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) -183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) -183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) -183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) -183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) -183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) -183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) -183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) -183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) -183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) -183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) -183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) -179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) -179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) -179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) -179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) -179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) -179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) -179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) -179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) -179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) -179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) -179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) -179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) -179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) -179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) -179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) -179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) -179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) -179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) -179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) -179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) -179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) -179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) -179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) -179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) -179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) -179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) -179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) -179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) -179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) -179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) -179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) -179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) -179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) -181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) -181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) -181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) -181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) -181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) -181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) -181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) -181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) -181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) -181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) -181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) -181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) -181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) -181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) -181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) -181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) -181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) -181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) -181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) -181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) -181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) -181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) -181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) -181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) -181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) -181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) -181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) -181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) -181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) -181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) -181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) -181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) -181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) -181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) -181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) -181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) -181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) -181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) -181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) -181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) -181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) -181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) -181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) -181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) -183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) -183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) -183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) -183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) -183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) -183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) -183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) -183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) -183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) -183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) -183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) -183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) -183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) -183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) -183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) -183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) -183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) -183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) -183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) -183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) -183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) -183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) -183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) -183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) -183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) -183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) -183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) -183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) -183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) -183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) -183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) -183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) -183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) -183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) -183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) -183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) -183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) -183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) -183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) -183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) -183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) -183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) -183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) -183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) -183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) -179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) -179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) -179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) -179: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) -179: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) -179: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) -179: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) -179: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) -179: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) -179: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) -179: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) -179: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) -179: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) -179: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) -179: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) -179: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) -179: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) -179: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) -179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) -179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) -179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) -179: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) -179: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) -179: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) -179: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) -179: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) -179: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) -179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) -181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) -181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) -181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) -181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) -181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) -181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) -181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) -181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) -181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) -181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) -181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) -181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) -181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) -181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) -181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) -181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) -181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) -181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) -181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) -181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) -181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) -181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) -181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) -181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) -181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) -181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) -181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) -181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) -181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) -181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) -181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) -181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) -181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) -181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) -181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) -181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) -181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) -181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) -181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) -181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) -181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) -179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) -179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) -179: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) -179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) -179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) -179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) -179: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) -179: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) -179: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) -179: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) -179: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) -179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) -179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) -179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) -179: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) -179: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) -179: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) -179: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) -179: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) -179: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) -179: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) -179: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) -179: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) -179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) -179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) -179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) -183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) -183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) -183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) -183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) -183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) -183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) -183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) -183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) -183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) -183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) -183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) -183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) -183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) -183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) -183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) -183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) -183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) -183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) -183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) -183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) -183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) -183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) -183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) -183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) -183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) -183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) -183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) -183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) -183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) -183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) -183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) -183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) -183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) -183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) -183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) -183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) -183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) -183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) -183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) -183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) -183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) -181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) -181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) -181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) -181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) -181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) -181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) -181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) -181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) -181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) -181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) -181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) -181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) -181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) -181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) -181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) -181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) -181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) -181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) -181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) -181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) -181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) -181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) -181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) -181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) -181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) -181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) -181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) -181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) -181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) -181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) -181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) -181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) -181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) -181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) -179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) -179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) -179: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) -179: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) -179: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) -179: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) -179: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) -179: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) -179: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) -179: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) -179: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) -179: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) -179: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) -179: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) -179: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) -179: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) -179: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) -179: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) -179: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) -179: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) -179: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) -179: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) -179: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) -179: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) -179: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) -179: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) -179: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) -179: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) -179: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) -179: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) -179: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) -179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) -181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) -181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) -181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) -181: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) -181: 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) -181: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) -181: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) -181: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) -181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) -181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) -181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) -181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) -181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) -181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) -181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) -181: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) -181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) -181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) -181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) -181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) -181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) -181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) -181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) -181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) -181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) -181: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) -181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) -181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) -183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) -183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) -183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) -183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) -183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) -183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) -183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) -183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) -183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) -183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) -183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) -183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) -183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) -183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) -183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) -183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) -183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) -183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) -183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) -183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) -183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) -183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) -183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) -183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) -183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) -183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) -183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) -183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) -183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) -183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) -183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) -183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) -183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) -179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) -179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) -179: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) -179: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) -179: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) -179: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) -179: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) -179: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) -179: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) -179: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) -179: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) -179: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) -179: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) -179: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) -179: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) -179: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) -179: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) -179: ok 24 # gradients -179: ok 25 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) -183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) -183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) -183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) -183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) -183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) -183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) -183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) -183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) -183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) -183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) -183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) -183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) -183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) -183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) -183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) -183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) -183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) -183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) -183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) -183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) -183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) -183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) -183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) -183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) -183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) -181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) -181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) -181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) -181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) -181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) -181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) -181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) -181: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) -181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) -181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) -181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) -181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) -181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) -181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) -181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) -181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) -181: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) -181: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) -181: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) -181: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) -181: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) -181: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) -181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) -181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) -181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) -179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) -179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) -179: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) -179: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) -179: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) -179: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) -179: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) -179: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) -179: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) -179: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) -179: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) -179: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) -179: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) -179: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) -179: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) -179: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) -179: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) -179: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) -179: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) -179: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) -179: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) -179: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) -179: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) -179: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) -179: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) -179: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) -179: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) -179: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) -179: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) -179: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) -179: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) -179: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) -179: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) -179: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) -179: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) -179: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) -179: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) -179: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) -179: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) -179: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) -179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) -179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) -179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) -181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) -181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) -181: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) -181: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) -181: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) -181: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) -181: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) -181: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) -181: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) -181: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) -181: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) -181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) -181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) -181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) -181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) -181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) -181: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) -181: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) -181: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) -181: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) -181: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) -181: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) -181: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) -181: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) -181: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) -181: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) -181: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) -181: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) -181: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) -181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) -181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) -181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) -183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) -183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) -183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) -183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) -183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) -183: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) -183: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) -183: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) -183: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) -183: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) -183: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) -183: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) -183: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) -183: electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) -183: 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) -183: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) -183: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) -183: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) -183: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) -183: electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) -183: 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) -183: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) -183: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) -183: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) -179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) -179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) -179: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) -179: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) -179: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) -179: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) -179: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) -179: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) -179: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) -179: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) -179: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) -179: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) -179: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) -179: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) -179: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) -179: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) -179: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) -179: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) -179: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) -179: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) -179: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) -179: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) -179: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) -179: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) -179: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) -179: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) -179: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) -179: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) -179: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) -179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) -179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) -179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) -181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) -181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) -181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) -181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) -181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) -181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) -181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) -181: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) -181: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) -181: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) -181: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) -181: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) -181: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) -181: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) -181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) -181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) -181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) -181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) -181: ok 24 # gradients -181: ok 25 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) -183: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) -183: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) -183: electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) -183: 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) -183: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) -183: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) -183: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) -183: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) -183: electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) -183: 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) -183: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) -183: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) -183: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) -183: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) -183: electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) -183: 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) -183: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) -183: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) -183: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) -183: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) -183: electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) -183: 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) -183: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) -183: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) -183: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) -183: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) -183: electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) -183: 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) -183: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) -183: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) -183: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) -183: electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) -179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) -179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) -179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) -179: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) -179: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) -179: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) -179: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) -179: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) -179: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) -179: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) -179: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) -179: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) -179: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) -179: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) -179: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) -179: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) -179: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) -179: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) -179: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) -179: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) -179: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) -179: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) -179: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) -179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) -181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) -181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) -181: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) -181: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) -181: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) -181: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) -181: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) -181: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) -181: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) -181: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) -181: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) -181: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) -181: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) -181: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) -181: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) -181: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) -181: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) -181: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) -181: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) -181: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) -181: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) -181: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) -181: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) -181: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) -181: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) -181: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) -181: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) -181: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) -181: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) -181: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) -181: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) -181: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) -181: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) -181: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) -181: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) -181: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) -181: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) -181: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) -181: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) -181: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) -181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) -181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) -181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -183: 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) -183: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) -183: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) -183: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) -183: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) -183: electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) -183: 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) -183: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) -183: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) -183: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) -183: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) -183: electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) -183: 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) -183: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) -183: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) -183: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) -183: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) -183: electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) -183: ok 24 # gradients -183: ok 25 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) -179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) -179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) -179: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) -179: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) -179: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) -179: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) -179: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) -179: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) -179: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) -179: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) -179: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) -179: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) -179: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) -179: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) -179: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) -179: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) -179: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) -179: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) -179: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) -179: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) -179: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) -179: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) -179: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) -179: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) -179: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) -179: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) -179: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) -179: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) -179: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) -179: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) -179: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) -179: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) -179: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) -179: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) -179: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) -179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) -179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) -179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) -183: 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) -183: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) -183: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) -183: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) -183: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) -183: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) -183: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) -183: electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) -183: 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) -183: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) -183: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) -183: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) -183: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) -183: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) -183: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) -183: electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) -183: 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) -183: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) -183: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) -183: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) -183: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) -183: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) -183: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) -183: electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) -183: 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) -183: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) -183: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) -183: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) -183: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) -183: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) -183: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) -183: electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) -183: 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) -183: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) -183: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) -183: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) -183: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) -183: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) -183: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) -183: electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) -183: 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) -183: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) -183: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) -183: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) -181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) -181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) -181: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) -181: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) -181: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) -181: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) -181: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) -181: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) -181: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) -181: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) -181: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) -181: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) -181: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) -181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) -181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) -181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) -181: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) -181: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) -181: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) -181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) -181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) -181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) -181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) -181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) -181: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) -181: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) -181: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) -181: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) -181: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) -181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) -181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) -181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) -18: 134 -179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) -179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) -179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) -179: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) -179: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) -179: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) -179: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) -179: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) -179: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) -179: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) -179: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) -179: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) -179: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) -179: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) -179: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) -179: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) -179: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) -179: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) -179: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) -179: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) -179: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) -179: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) -179: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) -179: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) -179: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) -179: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) -179: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) -179: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) -179: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) -179: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) -179: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) -179: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) -179: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) -179: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) -179: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) -179: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) -179: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) -179: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) -179: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) -179: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) -179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) -179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) -181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) -181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) -181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) -181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) -181: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) -181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) -181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) -181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) -181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) -181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) -181: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) -181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) -181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) -181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) -181: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) -181: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) -181: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) -181: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) -181: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) -181: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) -181: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) -181: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) -181: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) -181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -183: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) -183: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) -183: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) -183: electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) -183: 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) -183: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) -183: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) -183: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) -183: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) -183: electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) -183: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) -183: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) -183: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) -183: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) -183: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) -183: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) -183: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) -183: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) -183: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) -183: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) -183: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) -183: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) -183: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) -183: electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) -183: 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) -183: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) -183: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) -183: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) -183: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) -183: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) -183: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) -183: electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) -183: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) -179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) -179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) -179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) -179: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) -179: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) -179: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) -179: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) -179: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) -179: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) -179: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) -179: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) -179: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) -179: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) -179: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) -179: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) -179: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) -179: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) -179: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) -179: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) -179: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) -179: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) -179: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) -179: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) -179: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) -179: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) -179: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) -179: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) -179: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) -179: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) -179: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) -179: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) -179: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) -179: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) -179: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) -179: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) -179: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) -179: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) -179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) -179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) -179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) -183: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) -183: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) -183: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) -183: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) -183: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) -183: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) -183: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) -183: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) -183: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) -183: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) -183: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) -183: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) -183: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) -183: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) -183: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) -183: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) -183: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) -183: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) -183: electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) -183: 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) -183: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) -183: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) -181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) -181: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) -181: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) -181: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) -181: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) -181: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) -181: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) -181: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) -181: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) -181: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) -181: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) -181: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) -181: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) -181: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) -181: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) -181: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) -181: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) -181: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) -181: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) -181: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) -181: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) -181: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) -181: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) -181: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) -181: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) -181: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) -181: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) -181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) -181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) -181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) -181: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) -181: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) -181: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) -181: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) -181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) -181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) -181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) -179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) -179: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) -179: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) -179: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) -179: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) -179: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) -179: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) -179: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) -179: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) -179: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) -179: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) -179: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) -179: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) -179: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 26 # gradients -179: ok 27 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) -181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) -181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) -181: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) -181: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) -181: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) -181: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) -181: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) -181: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) -181: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) -181: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) -181: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) -181: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) -181: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) -181: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) -181: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) -181: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) -181: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) -181: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) -181: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) -181: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) -181: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) -181: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) -181: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) -181: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) -181: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) -181: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) -181: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) -181: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) -181: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) -181: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) -181: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) -181: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) -181: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) -181: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) -181: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) -181: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) -181: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) -181: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) -181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) -181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) -183: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) -183: electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) -183: 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) -183: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) -183: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) -183: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) -183: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) -183: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) -183: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) -183: electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) -183: 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) -183: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) -183: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) -183: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) -183: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) -183: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) -183: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) -183: electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) -183: 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) -183: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) -183: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) -183: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) -183: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) -183: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) -183: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) -183: electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) -183: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) -183: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) -183: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) -183: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) -183: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) -183: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) -183: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) -183: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) -183: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) -183: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) -183: electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) -183: 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) -183: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) -181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) -181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) -181: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) -181: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) -181: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) -181: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) -181: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) -181: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) -181: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) -181: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) -181: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) -181: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) -181: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) -181: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) -181: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) -181: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) -181: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) -181: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) -181: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) -181: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) -181: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) -181: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) -181: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) -181: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) -181: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) -181: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) -181: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) -181: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) -181: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) -181: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) -181: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) -181: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) -181: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) -181: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) -181: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) -181: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) -181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) -181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) -181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) -183: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) -183: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) -183: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) -183: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) -183: electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) -183: 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) -183: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) -183: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) -183: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) -183: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) -183: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) -183: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) -183: electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) -183: 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) -183: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) -183: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) -183: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) -183: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) -183: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) -183: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) -183: electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) -183: 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) -183: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) -183: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) -183: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) -183: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) -183: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) -183: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) -183: electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) -183: 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) -183: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) -183: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) -183: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) -183: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) -183: electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) -183: 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) -183: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) -183: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) -183: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) -183: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) -179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) -181: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) -181: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) -181: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) -181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) -181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) -181: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) -181: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) -181: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) -181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) -181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) -181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) -181: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 26 # gradients -181: ok 27 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -183: electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) -183: 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) -183: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) -183: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) -183: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) -183: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) -183: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) -183: electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) -183: 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) -183: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) -183: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) -183: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) -183: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) -183: electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) -183: 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) -183: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) -183: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) -183: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) -183: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) -183: electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) -183: 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) -183: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) -183: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) -183: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) -183: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) -183: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) -183: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) -183: electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) -183: 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) -183: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) -183: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) -183: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) -183: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) -183: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) -183: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) -183: electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) -183: 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) -183: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) -183: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) -183: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) -181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -183: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) -183: electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) -183: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) -183: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) -183: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) -183: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) -183: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) -183: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) -183: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) -183: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) -183: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) -183: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) -183: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) -183: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 26 # gradients -183: ok 27 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) -183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) -183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) -183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) -183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) -183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) -183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) -183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) -183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) -183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) -183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -179: ok 28 # gradients -179: ok 29 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) -183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) -183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) -183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) -183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) -183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) -183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) -183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) -183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) -183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) -183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -179: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -179: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) -179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -179: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -179: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -179: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -179: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) -179: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -179: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -179: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -179: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -179: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) -179: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -179: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -179: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -179: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -179: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -179: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -179: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) -179: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) -179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) -183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) -183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) -183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) -183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) -183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) -183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) -183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) -183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) -183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) -183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) -183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) -183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) -183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -181: ok 28 # gradients -181: ok 29 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -179: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) -179: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) -179: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -179: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -179: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -179: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -179: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -179: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -179: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) -179: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) -179: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -179: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -179: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -179: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -179: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -179: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -179: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) -179: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) -179: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -179: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -179: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -179: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -179: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -179: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) -179: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) -179: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -179: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -179: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -179: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -179: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -179: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -179: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) -179: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) -179: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -179: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -179: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -179: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -179: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) -179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) -183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) -181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) -181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) -181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) -181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) -181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) -179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) -179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -179: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -179: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -179: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -179: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -179: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) -179: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) -179: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -179: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -179: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -179: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -179: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -179: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -179: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) -179: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) -179: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -179: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -179: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -179: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -179: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -179: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -179: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) -179: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -179: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -179: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -179: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) -181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) -181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) -181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) -181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) -181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) -181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) -181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) -181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) -181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) -181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) -181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -179: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -179: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -179: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -179: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -179: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -179: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -179: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) -183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) -183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) -183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) -183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) -183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) -183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) -183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) -183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) -183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) -183: ok 28 # gradients -183: ok 29 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) -181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) -181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) -181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) -181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) -181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) -181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -179: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) -179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -179: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -179: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -179: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -179: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -179: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) -179: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) -179: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -179: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -179: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -179: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -179: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -179: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -179: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) -179: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) -179: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -179: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -179: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -179: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -179: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -179: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) -179: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) -179: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -179: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -179: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -183: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -183: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -183: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -183: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -183: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -183: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -183: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -183: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -183: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) -183: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -183: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -183: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -183: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -183: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -183: electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) -183: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -183: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -183: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -183: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -183: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) -183: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -183: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -183: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -183: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -183: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -183: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -183: electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) -183: 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) -183: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -183: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -183: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) -181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) -179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -179: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -179: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -179: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -179: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -179: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -179: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -179: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -179: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -179: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -179: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) -179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -179: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -179: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -179: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) -179: ok 30 # gradients -179: ok 31 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) -181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) -181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) -181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) -181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) -181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) -181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) -181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -183: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -183: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -183: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -183: electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) -183: 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) -183: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -183: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -183: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -183: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -183: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -183: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -183: electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) -183: 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) -183: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -183: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -183: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -183: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -183: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -183: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) -183: 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) -183: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -183: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -183: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -183: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -183: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -183: electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) -183: 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) -183: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -183: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -183: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -183: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -183: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -183: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -183: electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) -183: 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) -183: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -183: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -183: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -183: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -183: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -183: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) -183: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) -179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -179: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -179: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) -179: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -179: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) -179: 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) -179: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -179: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -179: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -179: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) -179: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -179: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) -179: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) -179: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -179: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -179: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -179: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) -179: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -179: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -179: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) -179: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -179: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -179: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) -179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) -181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) -181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) -181: ok 30 # gradients -181: ok 31 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -183: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -183: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -183: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) -183: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -183: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -183: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -183: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -183: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -183: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -183: electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) -183: 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) -183: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -183: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -183: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -183: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -183: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -183: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -183: electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) -183: 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) -183: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -183: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -183: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -183: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -183: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -183: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -183: electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) -183: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -183: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -183: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -183: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -183: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) -179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -179: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) -179: 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) -179: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -179: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -179: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -179: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) -179: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) -179: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -179: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) -179: 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) -179: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -179: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -179: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -179: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) -179: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) -179: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -179: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) -179: 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) -179: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -179: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -179: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -179: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -179: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) -179: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -179: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) -179: 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) -179: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -179: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -179: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -179: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -179: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) -179: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -179: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) -179: 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) -179: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -179: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -179: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -179: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) -179: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) -179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) -179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) -181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) -181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) -181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) -181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) -181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) -181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) -181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) -181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) -181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) -181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) -181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -183: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -183: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -183: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -183: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -183: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -183: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -183: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -183: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -183: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -183: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -183: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -183: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -183: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -183: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -183: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -183: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -183: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -179: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) -179: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -179: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -179: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -179: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -179: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) -179: 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) -179: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -179: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -179: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -179: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) -179: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) -179: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -179: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) -179: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -179: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -179: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -179: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) -179: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -179: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -179: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -179: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) -179: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -179: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -179: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) -179: 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) -179: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -179: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -183: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -183: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -183: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -183: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -183: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) -183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -183: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -183: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -183: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -183: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -183: electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) -183: 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) -183: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -183: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -183: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -183: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -183: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -183: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -183: electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) -183: 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) -183: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -183: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -183: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -183: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -183: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -183: electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) -183: 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) -183: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -183: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -183: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -183: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -183: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -183: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) -181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) -181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) -181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) -181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) -181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) -181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) -181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) -181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) -181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) -181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) -181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) -181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) -181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) -181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) -181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) -181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) -181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) -181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) -181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) -181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) -179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) -179: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -179: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -179: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -179: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) -179: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) -179: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -179: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) -179: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -179: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -179: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -179: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -179: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -179: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -179: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -179: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -179: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) -179: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -179: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -179: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -179: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) -179: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -179: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -179: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) -179: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) -179: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -179: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -179: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) -179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -183: electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) -183: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -183: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -183: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -183: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -183: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -183: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -183: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -183: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -183: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -183: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -183: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -183: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) -183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -183: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -183: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -183: electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) -183: ok 30 # gradients -183: ok 31 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) -181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) -181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) -181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) -181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) -181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) -181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) -181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) -181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) -181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) -181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -179: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -179: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -179: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) -179: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -179: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -179: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -179: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -179: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -179: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -179: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -179: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -179: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -179: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -179: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -179: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -179: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -179: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -179: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -179: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -179: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -179: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -179: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) -183: 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) -183: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -183: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -183: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -183: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) -183: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -183: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) -183: 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) -183: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -183: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -183: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -183: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) -183: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -183: electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) -183: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) -183: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -183: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -183: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) -183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) -183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) -183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -183: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -179: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -179: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) -179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -179: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -179: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) -179: 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) -179: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -179: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -179: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) -179: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -179: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -179: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) -179: ok 32 # gradients -179: ok 33 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) -181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) -181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) -181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) -181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) -181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) -181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) -181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) -181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) -181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) -181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -183: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) -183: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -183: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -183: electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) -183: 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) -183: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -183: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -183: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -183: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) -183: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) -183: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -183: electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) -183: 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) -183: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -183: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -183: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) -183: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) -183: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -183: electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) -183: 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) -183: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -183: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -183: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -183: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -183: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) -183: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -183: electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) -183: 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) -183: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -183: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -183: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -183: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -183: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) -183: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -183: electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) -183: 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) -183: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -183: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -183: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -183: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) -183: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) -183: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -183: electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) -183: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) -179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -179: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -179: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) -179: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) -179: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -179: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -179: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -179: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -179: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -179: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -179: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) -179: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) -179: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -179: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -179: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -179: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -179: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -179: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -179: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) -179: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -179: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -179: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -179: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -179: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) -179: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -179: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -179: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -179: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -179: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -179: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) -179: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) -179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) -181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) -181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) -181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) -181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) -181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) -181: ok 32 # gradients -181: ok 33 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -183: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -183: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -183: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) -183: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -183: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -183: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -183: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -183: electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) -183: 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) -183: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -183: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -183: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -183: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) -183: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) -183: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -183: electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) -183: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -183: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -183: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -183: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) -183: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -183: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -183: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -183: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) -183: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -183: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -183: electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) -183: 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) -183: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -183: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -179: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) -179: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -179: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -179: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -179: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -179: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) -179: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -179: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -179: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -179: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -179: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) -179: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) -179: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -179: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -179: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -179: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -179: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) -179: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) -179: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -179: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -179: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -179: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) -179: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) -179: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -179: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -179: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) -179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) -181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) -181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) -181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) -181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) -181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) -181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) -181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) -181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) -181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) -181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) -183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) -183: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -183: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -183: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -183: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) -183: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) -183: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -183: electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) -183: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -183: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -183: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -183: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -183: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -183: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -183: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -183: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -183: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) -183: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -183: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -183: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -183: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) -183: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -183: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -183: electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) -183: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) -183: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -183: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -183: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) -183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) -181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) -181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) -181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) -181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) -181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) -181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) -181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) -181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) -181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) -179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -179: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -179: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -179: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) -179: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) -179: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -179: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -179: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) -179: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) -179: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -179: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -179: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -179: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) -179: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) -179: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -179: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -179: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -179: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -179: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -179: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -179: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) -179: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) -179: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -179: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -179: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -179: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) -179: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) -179: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -179: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -183: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -183: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -183: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -183: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -183: electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) -183: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -183: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -183: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -183: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -183: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -183: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -183: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -183: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -183: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -183: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -183: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -183: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) -17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -183: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -183: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) -183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -183: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -183: electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) -183: 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) -183: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -183: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -183: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) -183: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -183: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -183: electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) -183: ok 32 # gradients -183: ok 33 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) -179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) -179: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -179: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -179: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -179: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -179: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -179: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -179: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) -179: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) -179: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -179: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -179: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -179: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -179: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) -179: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) -179: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -179: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -179: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -179: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) -179: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) -179: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -179: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -179: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -179: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) -179: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -179: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -179: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -179: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -179: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) -181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) -181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) -181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) -181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) -181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) -181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) -181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) -181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) -181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) -181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -183: 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) -183: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -183: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -183: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -183: electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) -183: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -183: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -183: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -183: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -183: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -183: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -183: electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) -183: 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) -183: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -183: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -183: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -183: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -183: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -183: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -183: electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) -183: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -183: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -183: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -183: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -183: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) -183: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -183: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -183: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -183: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -183: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -183: electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) -183: 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) -183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -179: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -179: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -179: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -179: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -179: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -179: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -179: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -179: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -179: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 34 # gradients -179: ok 35 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) -181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) -181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) -181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) -181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) -181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) -181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) -181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) -181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) -181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -183: electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) -183: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -183: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -183: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -183: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -183: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) -183: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -183: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -183: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -183: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -183: electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) -183: 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) -183: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -183: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -183: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -183: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -183: electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) -183: 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) -183: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -183: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -183: electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) -183: 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) -183: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -183: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -183: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -183: electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) -183: 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) -179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) -179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) -179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) -179: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -179: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -179: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -179: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -179: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) -179: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) -179: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) -179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) -179: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -179: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -179: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -179: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -179: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) -179: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) -179: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) -179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) -179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -18: 133 -181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 34 # gradients -181: ok 35 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -183: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -183: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -183: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -183: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -183: electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) -183: 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) -183: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -183: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -183: electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) -183: 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) -183: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -183: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -183: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -183: electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) -183: 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) -183: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -183: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -183: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -183: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -183: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -183: electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) -183: 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) -183: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -183: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -183: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -183: electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) -183: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -183: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -183: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -183: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) -179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) -179: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) -179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) -179: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -179: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -179: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -179: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -179: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -179: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -179: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) -179: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) -179: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) -179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) -179: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) -179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) -179: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -179: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -179: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -179: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -179: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) -179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) -181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) -181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) -181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) -181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) -181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) -181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) -181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) -181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) -181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) -181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) -181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) -181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -183: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -183: electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) -183: 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) -183: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -183: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -183: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -183: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -183: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -183: electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) -183: 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) -183: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -183: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -183: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -183: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -183: electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) -183: 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) -183: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -183: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -183: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -183: electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) -183: 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) -183: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -183: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -183: electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) -183: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -183: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -183: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -183: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -183: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -183: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -179: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -179: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -179: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -179: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) -179: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) -179: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -179: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -179: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -179: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -179: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -179: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -179: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) -179: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) -179: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -179: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -179: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -179: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -179: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -179: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -179: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) -179: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) -179: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -179: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -179: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -179: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -179: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -179: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -179: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) -179: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) -179: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -179: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -179: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -179: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -179: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -179: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -179: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) -179: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) -179: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -179: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) -181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) -181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) -181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) -181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) -181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) -181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) -181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) -181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) -181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) -181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) -181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) -183: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -183: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -183: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -183: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -183: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -183: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -183: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -183: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -183: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -183: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -183: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -183: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -183: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -183: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 34 # gradients -183: ok 35 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) -179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) -179: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -179: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -179: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -179: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -179: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) -179: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -179: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) -179: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -179: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -179: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -179: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -179: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) -179: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -179: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) -179: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) -179: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -179: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -179: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -179: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -179: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -179: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -179: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) -179: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) -179: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -179: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -179: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -179: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -179: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -179: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) -179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) -179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) -181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) -181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) -181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) -181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) -181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) -181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) -181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) -181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) -181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) -181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -183: 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) -183: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) -183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) -183: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -183: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -183: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -183: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -183: electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) -183: 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) -183: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -183: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -183: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -183: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -183: electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) -183: 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) -183: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) -183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) -183: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -183: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -183: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -183: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -183: electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) -183: 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) -183: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) -181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) -181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) -181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) -181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) -181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) -181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) -181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) -181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) -181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) -181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) -181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) -183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) -183: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) -183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) -183: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -183: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -183: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -183: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -183: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -183: electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) -183: 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) -183: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -183: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -183: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -183: electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) -183: 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) -183: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -183: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -183: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -183: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -183: electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) -183: 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) -183: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -183: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -183: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -183: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -183: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -183: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -183: electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) -183: 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) -179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -179: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -179: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -179: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) -179: 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) -179: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -179: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -179: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -179: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) -179: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) -179: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -179: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) -179: 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) -179: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -179: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -179: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -179: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) -179: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) -179: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -179: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) -179: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) -179: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -179: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -179: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -179: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -179: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -179: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -179: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) -179: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) -179: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -179: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -179: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -179: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -179: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -179: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -179: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) -179: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) -179: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -179: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -179: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -181: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -181: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -181: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -181: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -181: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -181: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) -181: 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) -181: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -181: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -181: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -181: torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) -181: oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) -181: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -181: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) -181: 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) -181: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -181: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -181: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -181: torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) -181: oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) -181: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -181: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) -181: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) -181: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -181: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -181: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -181: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -181: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -181: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -181: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) -181: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) -181: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -181: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -181: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -181: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -181: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -181: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -181: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) -181: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) -181: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -181: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -181: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -181: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -181: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -181: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -183: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -183: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -183: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -183: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -183: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -183: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -183: electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) -183: 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) -183: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -183: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -183: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -183: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -183: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -183: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -183: electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) -183: 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) -183: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -183: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -183: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -183: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -183: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -183: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -183: electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) -183: 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) -183: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -183: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -183: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -183: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -183: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -183: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -183: electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) -183: 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) -183: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -183: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -183: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -183: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -183: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -183: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -183: electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) -183: 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) -183: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -183: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -183: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -183: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) -179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) -179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -179: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -179: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -179: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) -179: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -179: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -179: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) -179: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) -179: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -179: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -179: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -179: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -179: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -179: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -179: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) -179: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) -179: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -179: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -179: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -179: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -179: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -179: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -179: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) -179: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -179: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -179: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -179: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -179: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -179: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -181: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) -181: 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) -181: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -181: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -181: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -181: torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) -181: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -181: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -181: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) -181: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) -181: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -181: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -181: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -181: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -181: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -181: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -181: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) -181: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) -181: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -181: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -181: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -181: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -181: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -181: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -181: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) -181: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -181: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -181: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -181: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -181: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -181: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -181: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -181: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -181: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -181: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -181: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -181: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -179: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -179: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -179: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -179: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -179: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -179: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -179: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -179: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -179: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -179: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -179: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -179: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -179: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -179: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -179: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -179: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -179: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -179: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -179: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -179: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -183: electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) -183: 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) -183: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -183: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -183: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -183: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -183: electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) -183: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -183: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -183: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -183: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -183: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) -183: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -183: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -183: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -183: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -183: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) -183: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -183: electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) -183: 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) -183: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -183: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -183: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -183: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -183: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -183: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -183: electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) -183: 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) -183: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -183: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -183: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -183: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -183: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -183: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -183: electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) -183: 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) -183: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -181: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -181: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -181: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -181: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -181: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -181: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -181: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -181: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -181: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -181: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -181: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -181: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -181: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -181: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -181: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -181: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -181: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -181: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -181: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -181: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -179: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -179: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -179: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -179: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -179: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -179: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -179: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -179: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -179: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -179: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -179: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -179: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -179: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -179: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -179: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -179: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -179: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -179: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -179: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) -179: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -179: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -183: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -183: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -183: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -183: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -183: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -183: electro ( -0.795, -0.886, -0.241) ( -0.795, -0.886, -0.241) ( 0.00, 0.00, 0.00) -183: 24 ( -0.951, 42.977, -2.589) ( -0.872, 42.973, -2.760) ( 7.57, 0.01, 6.61) -183: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -183: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -183: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -183: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) -183: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) -183: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -183: electro ( -3.281, 1.124, -1.446) ( -3.281, 1.124, -1.446) ( 0.00, 0.00, 0.00) -183: 25 ( 2.353, -57.543, 5.157) ( 2.241, -57.512, 5.467) ( 4.76, 0.05, 5.99) -183: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -183: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -183: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -183: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) -183: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) -183: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -183: electro ( 0.340, 1.560, 0.515) ( 0.340, 1.560, 0.515) ( 0.00, 0.00, 0.00) -183: 26 (-24.471, -19.645, -3.911) (-24.482, -19.634, -3.861) ( 0.04, 0.05, 1.28) -183: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -183: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -183: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -183: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -183: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -183: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -183: electro ( -0.082, 0.233, -0.042) ( -0.082, 0.233, -0.042) ( 0.00, 0.00, 0.00) -183: 27 ( 41.711, 24.030, 14.411) ( 41.729, 24.033, 14.383) ( 0.04, 0.01, 0.19) -183: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -183: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -183: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -183: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -183: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -183: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -183: electro ( 0.440, 0.358, 0.107) ( 0.440, 0.358, 0.107) ( 0.00, 0.00, 0.00) -183: 28 ( 11.710, -34.700, 6.799) ( 11.713, -34.692, 6.813) ( 0.02, 0.02, 0.21) -183: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -183: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -183: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -183: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -183: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -183: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -181: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -181: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -181: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -181: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -181: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -181: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -181: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -181: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -181: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -181: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -181: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -181: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -181: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -181: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -181: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -181: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -181: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -181: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -181: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -181: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) -181: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -181: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -179: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -179: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) -179: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) -179: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -179: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -179: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -179: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -179: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -179: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) -179: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) -179: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -179: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -179: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -179: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -179: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -179: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) -179: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -179: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -179: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -179: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -179: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -179: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -179: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -179: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -179: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -179: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -179: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -179: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -183: electro ( 0.061, -1.307, 0.124) ( 0.061, -1.307, 0.124) ( 0.00, 0.00, 0.00) -183: 29 ( 15.903, 4.286, 5.958) ( 15.892, 4.291, 6.006) ( 0.07, 0.11, 0.81) -183: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -183: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -183: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -183: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) -183: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -183: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -183: electro ( -1.166, -0.288, -0.392) ( -1.166, -0.288, -0.392) ( 0.00, 0.00, 0.00) -183: 30 ( -2.074, 31.175, -2.945) ( -2.064, 31.180, -2.953) ( 0.46, 0.02, 0.26) -183: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -183: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -183: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -183: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -183: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -183: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -183: electro ( 0.391, -0.425, 0.188) ( 0.391, -0.425, 0.188) ( 0.00, 0.00, 0.00) -183: 31 ( -1.650, -0.829, 5.649) ( -1.630, -0.826, 5.618) ( 1.18, 0.22, 0.55) -183: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -183: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -183: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -183: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -183: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -183: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -183: electro ( -0.297, -0.187, -0.080) ( -0.297, -0.187, -0.080) ( 0.00, 0.00, 0.00) -183: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -183: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -183: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -183: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -183: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -183: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -183: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -183: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -183: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -183: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -183: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -183: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -181: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -181: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) -181: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) -181: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -181: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -181: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -181: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -181: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -181: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) -181: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) -181: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -181: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -181: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -181: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -181: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -181: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) -181: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -181: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -181: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -181: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -181: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -181: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -181: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -181: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -181: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -181: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -181: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -181: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -179: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -179: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -179: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -179: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -179: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -179: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -179: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 15.230, -4.611, 1.878) ( 15.245, -4.609, 1.844) ( 0.09, 0.04, 1.78) -179: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -179: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -179: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -179: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) -179: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) -179: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -179: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) -179: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -179: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -179: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -179: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -179: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -179: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -179: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -179: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -179: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) -181: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -181: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -181: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -181: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -181: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -181: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -181: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 15.405, -4.653, 1.433) ( 15.399, -4.646, 1.450) ( 0.04, 0.14, 1.21) -181: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -181: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -181: torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) -181: oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) -181: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -181: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) -181: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -181: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -181: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -181: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -181: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -181: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -181: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -181: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) -183: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -183: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -183: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -183: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -183: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -183: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -183: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -183: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -183: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -183: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -183: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -183: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -183: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -183: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -183: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -183: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -183: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -183: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -183: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -183: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -179: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -179: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -179: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -179: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -179: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -179: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -179: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -179: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -179: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -179: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -179: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -179: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -179: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -179: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -179: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -179: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -179: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -179: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -179: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -179: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -179: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -179: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -181: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -181: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -181: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -181: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -181: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -181: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -181: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -181: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -181: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -181: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -181: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -181: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -181: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -181: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -181: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -181: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -181: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -181: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -181: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -181: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -181: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) -179: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -179: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -179: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -179: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -179: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -179: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 36 # gradients -213/229 Test #179: test_ffmmff94_1 .................. Passed 617.47 sec -test 225 - Start 225: pybindtest_example - -225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" -225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -225: Test timeout computed to be: 1500 -225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -181: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -181: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -181: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -181: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -181: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -181: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 36 # gradients -214/229 Test #181: test_ffmmff94_3 .................. Passed 617.25 sec -test 226 - Start 226: pybindtest_obconv_writers - -226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" -226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -226: Test timeout computed to be: 1500 -226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -183: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -183: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -183: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -183: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -183: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -183: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -183: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -183: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -183: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -183: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -183: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -183: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -183: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -183: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -183: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -183: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -183: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -183: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -183: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -183: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( 7.917, 7.582, 1.982) ( 7.919, 7.587, 1.972) ( 0.03, 0.06, 0.48) -183: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -183: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -225: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testexample.py:5: SyntaxWarning: invalid escape sequence '\P' -225: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -225: .. -225: ---------------------------------------------------------------------- -225: Ran 2 tests in 0.008s -225: -225: OK -225: -215/229 Test #225: pybindtest_example ............... Passed 4.04 sec -test 227 - Start 227: pybindtest_cdjsonformat - -227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" -227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -227: Test timeout computed to be: 1500 -227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -226: ..........................................................................................F.................................................. -226: ====================================================================== -226: FAIL: test_default (__main__.TestPCJSON.test_default) -226: ---------------------------------------------------------------------- -226: Traceback (most recent call last): -226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 2761, in test_default -226: self.assertWriters(self.fmt, """\ -226: ~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^ -226: { -226: ^ -226: ...<165 lines>... -226: ] -226: ^ -226: }""") -226: ^^^^^ -226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 258, in assertWriters -226: test_write_string(self, mol, conv, expected_output, normalize) -226: ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 165, in test_write_string -226: test_case.assertMultiLineEqual(output.replace("\r\n", "\n"), expected_output.replace("\r\n", "\n")) -226: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -226: AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1070 chars]]\n}' != '{\n [1926 chars]102012\n ],\n "y": [[1070 chars]]\n}' -226: { -226: "PC_Compounds": [ -226: { -226: "atoms": { -226: "aids": [ -226: 1, -226: 2, -226: 3, -226: 4, -226: 5, -226: 6, -226: 7, -226: 8, -226: 9, -226: 10, -226: 11, -226: 12, -226: 13 -226: ], -226: "element": [ -226: 6, -226: 6, -226: 6, -226: 6, -226: 6, -226: 6, -226: 8, -226: 1, -226: 1, -226: 1, -226: 1, -226: 1, -226: 1 -226: ] -226: }, -226: "bonds": { -226: "aid1": [ -226: 1, -226: 1, -226: 2, -226: 3, -226: 4, -226: 5, -226: 6, -226: 1, -226: 2, -226: 3, -226: 4, -226: 5, -226: 7 -226: ], -226: "aid2": [ -226: 6, -226: 2, -226: 3, -226: 4, -226: 5, -226: 6, -226: 7, -226: 8, -226: 9, -226: 10, -226: 11, -226: 12, -226: 13 -226: ], -226: "order": [ -226: 2, -226: 1, -226: 2, -226: 1, -226: 2, -226: 1, -226: 1, -226: 1, -226: 1, -226: 1, -226: 1, -226: 1, -226: 1 -226: ] -226: }, -226: "coords": [ -226: { -226: "type": [ -226: 1 -226: ], -226: "aids": [ -226: 1, -226: 2, -226: 3, -226: 4, -226: 5, -226: 6, -226: 7, -226: 8, -226: 9, -226: 10, -226: 11, -226: 12, -226: 13 -226: ], -226: "conformers": [ -226: { -226: "x": [ -226: 1.5846, -226: 1.5703, -226: 2.4295, -226: 3.3031, -226: 3.3175, -226: 0.0, -226: -1.0005, -226: 2.313816216007316, -226: 0.669250157347277, -226: 2.4146659588503769, -226: 4.189331679349326, -226: 4.052466878708012, -226: - -1.4648575597102014 -226: ? ^ -226: + -1.4648575597102012 -226: ? ^ -226: ], -226: "y": [ -226: 1.5846, -226: 1.5703, -226: 2.4295, -226: 3.3031, -226: 3.3175, -226: 0.0, -226: -1.0005, -226: 2.313816216007316, -226: 0.669250157347277, -226: 2.4146659588503769, -226: 4.189331679349326, -226: 4.052466878708012, -226: - -1.4648575597102014 -226: ? ^ -226: + -1.4648575597102012 -226: ? ^ -226: ], -226: "style": { -226: "annotation": [ -226: 8, -226: 8, -226: 8, -226: 8, -226: 8, -226: 8 -226: ], -226: "aid1": [ -226: 1, -226: 1, -226: 2, -226: 3, -226: 4, -226: 5 -226: ], -226: "aid2": [ -226: 6, -226: 2, -226: 3, -226: 4, -226: 5, -226: 6 -226: ] -226: } -226: } -226: ] -226: } -226: ], -226: "charge": 0 -226: } -226: ] -226: } -226: -226: -226: ---------------------------------------------------------------------- -226: Ran 141 tests in 2.384s -226: -226: FAILED (failures=1) -226: -226: CMake Error at pybindtest_obconv_writers.cmake:20 (MESSAGE): -226: 1 -226: -226: -216/229 Test #226: pybindtest_obconv_writers ........***Failed Error regular expression found in output. Regex=[FAIL] 5.07 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -..........................................................................................F.................................................. -====================================================================== -FAIL: test_default (__main__.TestPCJSON.test_default) ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 2761, in test_default - self.assertWriters(self.fmt, """\ - ~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^ - { - ^ - ...<165 lines>... - ] - ^ - }""") - ^^^^^ - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 258, in assertWriters - test_write_string(self, mol, conv, expected_output, normalize) - ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 165, in test_write_string - test_case.assertMultiLineEqual(output.replace("\r\n", "\n"), expected_output.replace("\r\n", "\n")) - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1070 chars]]\n}' != '{\n [1926 chars]102012\n ],\n "y": [[1070 chars]]\n}' - { - "PC_Compounds": [ - { - "atoms": { - "aids": [ - 1, - 2, - 3, - 4, - 5, - 6, - 7, - 8, - 9, - 10, - 11, - 12, - 13 - ], - "element": [ - 6, - 6, - 6, - 6, - 6, - 6, - 8, - 1, - 1, - 1, - 1, - 1, - 1 - ] - }, - "bonds": { - "aid1": [ - 1, - 1, - 2, - 3, - 4, - 5, - 6, - 1, - 2, - 3, - 4, - 5, - 7 - ], - "aid2": [ - 6, - 2, - 3, - 4, - 5, - 6, - 7, - 8, - 9, - 10, - 11, - 12, - 13 - ], - "order": [ - 2, - 1, - 2, - 1, - 2, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] - }, - "coords": [ - { - "type": [ - 1 - ], - "aids": [ - 1, - 2, - 3, - 4, - 5, - 6, - 7, - 8, - 9, - 10, - 11, - 12, - 13 - ], - "conformers": [ - { - "x": [ - 1.5846, - 1.5703, - 2.4295, - 3.3031, - 3.3175, - 0.0, - -1.0005, - 2.313816216007316, - 0.669250157347277, - 2.4146659588503769, - 4.189331679349326, - 4.052466878708012, -- -1.4648575597102014 -? ^ -+ -1.4648575597102012 -? ^ - ], - "y": [ - 1.5846, - 1.5703, - 2.4295, - 3.3031, - 3.3175, - 0.0, - -1.0005, - 2.313816216007316, - 0.669250157347277, - 2.4146659588503769, - 4.189331679349326, - 4.052466878708012, -- -1.4648575597102014 -? ^ -+ -1.4648575597102012 -? ^ - ], - "style": { - "annotation": [ - 8, - 8, - 8, - 8, - 8, - 8 - ], - "aid1": [ - 1, - 1, - 2, - 3, - 4, - 5 - ], - "aid2": [ - 6, - 2, - 3, - 4, - 5, - 6 - ] - } - } - ] - } - ], - "charge": 0 - } - ] - } - - ----------------------------------------------------------------------- -Ran 141 tests in 2.384s - -FAILED (failures=1) - -CMake Error at pybindtest_obconv_writers.cmake:20 (MESSAGE): - 1 - - - -test 228 - Start 228: pybindtest_pcjsonformat - -228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" -228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -228: Test timeout computed to be: 1500 -228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -227: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testcdjsonformat.py:5: SyntaxWarning: invalid escape sequence '\P' -227: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -227: .......... -227: ---------------------------------------------------------------------- -227: Ran 10 tests in 0.044s -227: -227: OK -227: -217/229 Test #227: pybindtest_cdjsonformat .......... Passed 2.91 sec -test 229 - Start 229: pybindtest_roundtrip - -229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" -229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -229: Test timeout computed to be: 1500 -229: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -228: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpcjsonformat.py:5: SyntaxWarning: invalid escape sequence '\P' -228: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -228: ................. -228: ---------------------------------------------------------------------- -228: Ran 17 tests in 0.343s -228: -228: OK -228: -218/229 Test #228: pybindtest_pcjsonformat .......... Passed 4.07 sec -183: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -183: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -183: electro ( -0.634, 0.010, 0.105) ( -0.634, 0.010, 0.105) ( 0.00, 0.00, 0.00) -183: 46 ( -0.949, 8.842, 2.170) ( -0.948, 8.848, 2.157) ( 0.07, 0.07, 0.57) -183: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -183: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -183: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -183: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -183: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.054, -0.019, -0.027) ( 0.054, -0.019, -0.027) ( 0.00, 0.00, 0.00) -183: 47 ( 3.127, -7.668, -2.910) ( 3.129, -7.675, -2.873) ( 0.04, 0.09, 1.26) -183: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -183: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -183: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -183: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -183: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -183: electro ( 0.137, 0.646, -0.030) ( 0.137, 0.646, -0.030) ( 0.00, 0.00, 0.00) -183: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -183: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -183: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -183: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -183: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -183: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -183: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -183: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -183: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -183: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -183: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -183: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -183: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -183: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -183: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -183: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -183: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -183: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -183: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 13.213, -8.643, 4.216) ( 13.227, -8.641, 4.183) ( 0.11, 0.02, 0.79) -183: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -183: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -183: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) -183: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) -183: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -183: electro ( 0.672, 1.344, -0.779) ( 0.672, 1.344, -0.779) ( 0.00, 0.00, 0.00) -183: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -183: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -183: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -183: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -183: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -183: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -183: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -183: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -183: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -183: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -183: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -183: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -183: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -183: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -183: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -183: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -183: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -183: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -183: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -183: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -183: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -183: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -183: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -183: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -183: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -183: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -183: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -183: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) -183: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -183: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -183: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -183: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -183: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -183: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 36 # gradients -219/229 Test #183: test_ffmmff94_5 .................. Passed 634.35 sec -224: /build/reproducible-path/openbabel-3.1.1+dfsg/test/test_pybel.py:5: SyntaxWarning: invalid escape sequence '\P' -224: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -224: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:5: SyntaxWarning: invalid escape sequence '\P' -224: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -224: .........................============================== -224: *** Open Babel Warning in WriteMolecule -224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -224: .....============================== -224: *** Open Babel Error in SMARTSError -224: SMARTS Error: -224: [#NOEL][#NOEL] -224: ^ -224: -224: .... -224: ---------------------------------------------------------------------- -224: Ran 34 tests in 417.377s -224: -224: OK -224: -220/229 Test #224: pybindtest__pybel ................ Passed 417.54 sec -17: /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -18: 129 -221/229 Test #83: test_regressions_221 .............Subprocess killed***Exception: 1201.98 sec - -17: /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -18: 126 -222/229 Test #82: test_regressions_1 ...............Subprocess killed***Exception: 1415.80 sec - -17: /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -18: 123 -223/229 Test #18: test_builder_2 ...................***Timeout 1514.19 sec - Starting filterset.sdf -56 -137 -135 -134 -133 -129 -126 -123 - -224/229 Test #17: test_builder_1 ...................***Timeout 1514.67 sec - Starting forcefield.sdf - -/Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -/Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -/Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -/Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -/Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -/Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -/Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr - -225/229 Test #213: inchiSteffen_PubChem.smi_Test ....***Timeout 1500.22 sec -============================== -*** Open Babel Warning in InChI code - #6 :Accepted unusual valence(s): C(3); -============================== -*** Open Babel Warning in InChI code - #8 :Salt was disconnected; -============================== -*** Open Babel Warning in InChI code - #30 :Salt was disconnected; - -226/229 Test #215: pytest_sym .......................***Timeout 1500.22 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu - -227/229 Test #223: pybindtest_bindings ..............***Timeout 1505.65 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu - -228/229 Test #218: pytest_distgeom ..................***Timeout 1520.42 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu - -229: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py:7: SyntaxWarning: invalid escape sequence '\P' -229: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: FFFFFFFFFFFFF============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: F============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7k_3z3.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xx4_13i.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3at3_atk.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xg5_ec2.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3wwr_3aj.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3ook_ook.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4ywa_4j9.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4jit_3zf.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7j_3z1.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2nt7_902.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2hwq_dry.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/5c26_50h.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3dp1_2rb.sdf -229: -229: ====================================================================== -229: FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -229: Verify PDB ligand properties are mainted through conversion -229: ---------------------------------------------------------------------- -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip -229: ret = result.get(timeout=10) #surely 10 seconds is long enough -229: File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get -229: raise TimeoutError -229: multiprocessing.context.TimeoutError -229: -229: During handling of the above exception, another exception occurred: -229: -229: Traceback (most recent call last): -229: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip -229: self.assertTrue(False,"Timeout or segfault with %s"%fname) -229: ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -229: AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4upq_i5u.sdf -229: -229: ---------------------------------------------------------------------- -229: Ran 1 test in 1180.708s -229: -229: FAILED (failures=14) -229: 674 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7k_3z3.sdf -229: Timeout or segfault -229: 680 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xx4_13i.sdf -229: Timeout or segfault -229: 683 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3at3_atk.sdf -229: Timeout or segfault -229: 719 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xg5_ec2.sdf -229: Timeout or segfault -229: 1100 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3wwr_3aj.sdf -229: Timeout or segfault -229: 1682 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3ook_ook.sdf -229: Timeout or segfault -229: 1687 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4ywa_4j9.sdf -229: Timeout or segfault -229: 1688 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4jit_3zf.sdf -229: Timeout or segfault -229: 1689 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7j_3z1.sdf -229: Timeout or segfault -229: 1690 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2nt7_902.sdf -229: Timeout or segfault -229: 2417 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2hwq_dry.sdf -229: Timeout or segfault -229: 2496 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/5c26_50h.sdf -229: Timeout or segfault -229: 2497 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3dp1_2rb.sdf -229: Timeout or segfault -229: 7296 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4upq_i5u.sdf -229: Timeout or segfault -229: -229: CMake Error at pybindtest_roundtrip.cmake:20 (MESSAGE): -229: 1 -229: -229: -229/229 Test #229: pybindtest_roundtrip .............***Failed Error regular expression found in output. Regex=[FAIL]1184.90 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/aarch64-linux-gnu -/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py:7: SyntaxWarning: invalid escape sequence '\P' - "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -FFFFFFFFFFFFF============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -F============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond -============================== -*** Open Babel Error in TetStereoToWedgeHash - Failed to set stereochemistry as unable to find an available bond - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7k_3z3.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xx4_13i.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3at3_atk.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xg5_ec2.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3wwr_3aj.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3ook_ook.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4ywa_4j9.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4jit_3zf.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7j_3z1.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2nt7_902.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2hwq_dry.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/5c26_50h.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3dp1_2rb.sdf - -====================================================================== -FAIL: testRoundtrip (__main__.TestSuite.testRoundtrip) () -Verify PDB ligand properties are mainted through conversion ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 209, in testRoundtrip - ret = result.get(timeout=10) #surely 10 seconds is long enough - File "/usr/lib/python3.13/multiprocessing/pool.py", line 770, in get - raise TimeoutError -multiprocessing.context.TimeoutError - -During handling of the above exception, another exception occurred: - -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py", line 217, in testRoundtrip - self.assertTrue(False,"Timeout or segfault with %s"%fname) - ~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -AssertionError: False is not true : Timeout or segfault with /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4upq_i5u.sdf - ----------------------------------------------------------------------- -Ran 1 test in 1180.708s - -FAILED (failures=14) -674 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7k_3z3.sdf -Timeout or segfault -680 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xx4_13i.sdf -Timeout or segfault -683 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3at3_atk.sdf -Timeout or segfault -719 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2xg5_ec2.sdf -Timeout or segfault -1100 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3wwr_3aj.sdf -Timeout or segfault -1682 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3ook_ook.sdf -Timeout or segfault -1687 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4ywa_4j9.sdf -Timeout or segfault -1688 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4jit_3zf.sdf -Timeout or segfault -1689 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4x7j_3z1.sdf -Timeout or segfault -1690 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2nt7_902.sdf -Timeout or segfault -2417 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/2hwq_dry.sdf -Timeout or segfault -2496 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/5c26_50h.sdf -Timeout or segfault -2497 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/3dp1_2rb.sdf -Timeout or segfault -7296 /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdb_ligands_sdf/4upq_i5u.sdf -Timeout or segfault - -CMake Error at pybindtest_roundtrip.cmake:20 (MESSAGE): - 1 - - - - -94% tests passed, 14 tests failed out of 229 - -Total Test time (real) = 1824.92 sec - -The following tests FAILED: - 4 - test_align_4 (Failed) - 5 - test_align_5 (Subprocess aborted) - 17 - test_builder_1 (Timeout) - 18 - test_builder_2 (Timeout) - 82 - test_regressions_1 (Subprocess killed) - 83 - test_regressions_221 (Subprocess killed) - 149 - test_tautomer_22 (Subprocess aborted) - 154 - test_tautomer_27 (Subprocess aborted) - 213 - inchiSteffen_PubChem.smi_Test (Timeout) - 215 - pytest_sym (Timeout) - 218 - pytest_distgeom (Timeout) - 223 - pybindtest_bindings (Timeout) - 226 - pybindtest_obconv_writers (Failed) - 229 - pybindtest_roundtrip (Failed) -Errors while running CTest -make[2]: *** [Makefile:74: test] Error 8 -make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -dh_auto_test: error: cd builddir && make -j12 test ARGS\+=--verbose ARGS\+=-j12 returned exit code 2 -make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) -make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' +dh: command-omitted: The call to "debian/rules override_dh_auto_test" was omitted due to "DEB_BUILD_OPTIONS=nocheck" create-stamp debian/debhelper-build-stamp dh_testroot -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_prep -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir @@ -173792,7 +11155,6 @@ -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obspectrophore -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrms -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obgui --- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/roundtrip -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.13/dist-packages/openbabel/_openbabel.so -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.13/dist-packages/openbabel/__init__.py -- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.13/dist-packages/openbabel/openbabel.py @@ -173861,18 +11223,18 @@ dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir -dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-14_arm64.deb'. -dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-14_arm64.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-14_arm64.deb'. -dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-14_arm64.deb'. -dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-14_arm64.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-14_all.deb'. -dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-14_arm64.deb'. -dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-14_arm64.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-14_arm64.deb'. -dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-14_arm64.deb'. dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-14_arm64.deb'. -dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-14_arm64.deb'. +dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-14_arm64.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-14_arm64.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-14_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -173880,12 +11242,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1956304/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/860644 and its subdirectories -I: Current time: Wed Nov 12 03:28:06 -12 2025 -I: pbuilder-time-stamp: 1762961286 +I: removing directory /srv/workspace/pbuilder/1956304 and its subdirectories +I: Current time: Wed Dec 16 12:21:25 +14 2026 +I: pbuilder-time-stamp: 1797373285