| Offset 1, 2 lines modified | Offset 1, 2 lines modified | ||
| 1 | · | 1 | ·a679537116e86c808b8927a0857fc53f·1037392·science·optional·chemical-structures_2.2.dfsg.0-13_all.deb |
| Offset 1, 3 lines modified | Offset 1, 3 lines modified | ||
| 1 | -rw-r--r--···0········0········0········4·2018-06-03·17:25:29.000000·debian-binary | 1 | -rw-r--r--···0········0········0········4·2018-06-03·17:25:29.000000·debian-binary |
| 2 | -rw-r--r--···0········0········0···1226 | 2 | -rw-r--r--···0········0········0···122648·2018-06-03·17:25:29.000000·control.tar.xz |
| 3 | -rw-r--r--···0········0········0···914 | 3 | -rw-r--r--···0········0········0···914552·2018-06-03·17:25:29.000000·data.tar.xz |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Methylfuran-2,5-dione | 1 | 3-Methylfuran-2,5-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2892···-0.0706···-0.0501·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2892···-0.0706···-0.0501·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.8250···-0.7022···-0.4675·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.8250···-0.7022···-0.4675·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.0037····0.0599····0.0569·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.0037····0.0599····0.0569·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.6954···-0.4119···-0.2921·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.6954···-0.4119···-0.2921·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5456····1.1597····0.7960·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5456····1.1597····0.7960·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Furan-2,5-dione | 1 | Furan-2,5-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0170···-0.2480···-0.1760·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0170···-0.2480···-0.1760·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0939···-0.8766···-0.5914·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0939···-0.8766···-0.5914·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2741···-0.1093···-0.0635·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2741···-0.1093···-0.0635·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8107····0.9876····0.6738·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8107····0.9876····0.6738·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5885····0.9444····0.6331·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5885····0.9444····0.6331·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,1,3,3,3-Hexafluoropropan-2-ol | 1 | 1,1,1,3,3,3-Hexafluoropropan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2805···-0.2019···-0.0897·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2805···-0.2019···-0.0897·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1236····0.5355···-0.0907·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1236····0.5355···-0.0907·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2494···-0.5729···-0.1548·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2494···-0.5729···-0.1548·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.6504···-0.6208···-1.3169·F···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.6504···-0.6208···-1.3169·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3024···-1.3021····0.6858·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3024···-1.3021····0.6858·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Aminoethanol | 1 | 2-Aminoethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.7552···-0.0306···-0.1530·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.7552···-0.0306···-0.1530·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4613····0.6226····0.1059·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4613····0.6226····0.1059·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7449···-0.3203···-0.0121·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7449···-0.3203···-0.0121·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8967····0.4407····0.2607·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8967····0.4407····0.2607·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7678···-0.4065···-1.0785·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7678···-0.4065···-1.0785·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylbutan-2-ol | 1 | 2-Methylbutan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6481···-0.7059····0.7817·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6481···-0.7059····0.7817·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4250····0.1142····0.3555·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4250····0.1142····0.3555·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6735···-0.8419···-0.1678·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6735···-0.8419···-0.1678·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9729···-0.1413···-0.4992·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9729···-0.1413···-0.4992·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8348····1.1183···-0.7305·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8348····1.1183···-0.7305·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpropan-1-ol | 1 | 2-Methylpropan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2516···-1.6159····0.2792·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2516···-1.6159····0.2792·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5147···-0.5510····0.2176·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5147···-0.5510····0.2176·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0575···-0.2933····1.1362·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0575···-0.2933····1.1362·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.2102···-0.4318···-0.6234·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.2102···-0.4318···-0.6234·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2853····0.3208····0.0451·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2853····0.3208····0.0451·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpropan-2-ol | 1 | 2-Methylpropan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8998···-0.7498···-0.7709·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8998···-0.7498···-0.7709·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3863···-0.3842····0.1279·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3863···-0.3842····0.1279·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5905···-1.0965····0.9386·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5905···-1.0965····0.9386·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8454····0.5728····0.4064·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8454····0.5728····0.4064·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1194···-0.2164···-0.1156·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1194···-0.2164···-0.1156·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Thioethanol | 1 | 2-Thioethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6567····0.1588···-0.3249·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6567····0.1588···-0.3249·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8730···-1.0847····0.1868·S···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8730···-1.0847····0.1868·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7520···-0.0959····0.2129·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7520···-0.0959····0.2129·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.6611····0.8949···-0.1803·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.6611····0.8949···-0.1803·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6613····0.1278···-1.4324·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6613····0.1278···-1.4324·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-Butan-2-ol | 1 | (2R)-Butan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.0020····0.0848····0.1741·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0020····0.0848····0.1741·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6134····0.6611····0.0148·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6134····0.6611····0.0148·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4694···-0.4270···-0.0119·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4694···-0.4270···-0.0119·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8537····0.1847····0.2049·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8537····0.1847····0.2049·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7579····0.8800····0.2069·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7579····0.8800····0.2069·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol | 1 | (2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.1681···-0.3031···-0.2981·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1681···-0.3031···-0.2981·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9372····0.6373···-0.2415·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····1.9372····0.6373···-0.2415·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6677···-0.1430····0.1973·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····0.6677···-0.1430····0.1973·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6532····0.5806···-0.2099·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6532····0.5806···-0.2099·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.8578···-0.3717····0.0863·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-1.8578···-0.3717····0.0863·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Butan-2-ol | 1 | (2S)-Butan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.9062····0.0661···-0.1094·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9062····0.0661···-0.1094·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5185····0.6572····0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5185····0.6572····0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5676···-0.4232···-0.1399·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5676···-0.4232···-0.1399·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9577····0.2013···-0.0966·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9577····0.2013···-0.0966·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5101···-1.3827····0.9016·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5101···-1.3827····0.9016·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Heptan-2-ol | 1 | (2S)-Heptan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.2144···-0.1050····2.3279·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.2144···-0.1050····2.3279·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.6766···-0.0824····1.3716·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.6766···-0.0824····1.3716·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.0217····0.8034····0.8217·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.0217····0.8034····0.8217·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.9907···-0.9642····0.7975·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.9907···-0.9642····0.7975·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1797···-0.0591····1.5836·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1797···-0.0591····1.5836·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Hexan-2-ol | 1 | (2S)-Hexan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.5100····0.1961····2.2641·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5100····0.1961····2.2641·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.0231····0.1753····1.2809·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.0231····0.1753····1.2809·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.3219····1.0873····0.7472·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.3219····1.0873····0.7472·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.4387···-0.6768····0.7266·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.4387···-0.6768····0.7266·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5204····0.0736····1.4141·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5204····0.0736····1.4141·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Octan-2-ol | 1 | (2S)-Octan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·27·26··0··0··1··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.5568····0.2603····2.9796·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.5568····0.2603····2.9796·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.0914····0.2581····1.9858·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.0914····0.2581····1.9858·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.3852····1.1895····1.4837·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.3852····1.1895····1.4837·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.5340···-0.5711····1.4179·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.5340···-0.5711····1.4179·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.5883····0.1270····2.0833·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.5883····0.1270····2.0833·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Pentan-2-ol | 1 | (2S)-Pentan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·18·17··0··0··1··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.1472····0.0000····1.6236·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1472····0.0000····1.6236·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.5601····0.0871····0.7005·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.5601····0.0871····0.7005·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7977····1.0606····0.2513·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7977····1.0606····0.2513·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.9195···-0.6867····0.0089·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.9195···-0.6867····0.0089·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0800···-0.0532····0.9768·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0800···-0.0532····0.9768·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R)-Butane-1,2,3,4-tetrol | 1 | (2S,3R)-Butane-1,2,3,4-tetrol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·18·17··0··0··1··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.9956····0.1370···-0.0154·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9956····0.1370···-0.0154·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5316····0.4343···-0.4393·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.5316····0.4343···-0.4393·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4955···-0.3985····0.3843·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4955···-0.3985····0.3843·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9515···-0.1606···-0.1024·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9515···-0.1606···-0.1024·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.6128···-0.8269···-0.8175·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.6128···-0.8269···-0.8175·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,2,2-Trifluoroethanol | 1 | 2,2,2-Trifluoroethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.8780····0.2569····0.3510·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.8780····0.2569····0.3510·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3957···-0.3971···-0.2936·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3957···-0.3971···-0.2936·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.9737···-0.5305····0.2566·F···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.9737···-0.5305····0.2566·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7549····0.5223····1.6678·F···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7549····0.5223····1.6678·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2425····1.4261···-0.2143·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2425····1.4261···-0.2143·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S)-Heptan-3-ol | 1 | (3S)-Heptan-3-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.0606····0.2181····2.4997·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.0606····0.2181····2.4997·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.5480····0.1864····1.5299·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.5480····0.1864····1.5299·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.8240····1.0976····0.9826·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.8240····1.0976····0.9826·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.9567···-0.6655····0.9701·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.9567···-0.6655····0.9701·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0503····0.0719····1.7033·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0503····0.0719····1.7033·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S)-Hexan-3-ol | 1 | (3S)-Hexan-3-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.7815···-0.2224····1.6224·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.7815···-0.2224····1.6224·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.1645···-0.0869····0.7251·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.1645···-0.0869····0.7251·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.4627····0.8633····0.2624·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.4627····0.8633····0.2624·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.4280···-0.8882····0.0218·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.4280···-0.8882····0.0218·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.6911···-0.1031····1.0656·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.6911···-0.1031····1.0656·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S)-Octan-3-ol | 1 | (3S)-Octan-3-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·27·26··0··0··1··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.8106···-0.1826····2.4567·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.8106···-0.1826····2.4567·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.2540····0.0049····1.5297·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.2540····0.0049····1.5297·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.5052····1.0204····1.1957·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.5052····1.0204····1.1957·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.6363···-0.6908····0.7709·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.6363···-0.6908····0.7709·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7658···-0.1611····1.7395·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7658···-0.1611····1.7395·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (4R)-Octan-4-ol | 1 | (4R)-Octan-4-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·27·26··0··0··1··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.7678···-0.1294····2.3312·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.7678···-0.1294····2.3312·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.1897····0.0581····1.4174·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.1897····0.0581····1.4174·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.4697····1.0546····1.0507·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.4697····1.0546····1.0507·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.5204···-0.6703····0.6650·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.5204···-0.6703····0.6650·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7035···-0.0426····1.6788·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7035···-0.0426····1.6788·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Hex-3-en-1-ol | 1 | (Z)-Hex-3-en-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8553···-1.6319····2.9004·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8553···-1.6319····2.9004·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0574···-0.4837····2.7934·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0574···-0.4837····2.7934·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1109····0.1710····1.4125·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1109····0.1710····1.4125·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6271···-0.6044····0.3820·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6271···-0.6044····0.3820·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5607···-0.3527···-0.9278·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5607···-0.3527···-0.9278·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | But-2-yne-1,4-diol | 1 | But-2-yne-1,4-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5894····0.1905···-0.0962·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5894····0.1905···-0.0962·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5970····0.1796····0.0190·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5970····0.1796····0.0190·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0311····0.2080···-0.2498·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0311····0.2080···-0.2498·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0389····0.1774····0.1704·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0389····0.1774····0.1704·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7260····0.1340····0.9670·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7260····0.1340····0.9670·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butan-1-ol | 1 | Butan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4555····0.1604····1.6032·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4555····0.1604····1.6032·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9879····0.1408····0.6107·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9879····0.1408····0.6107·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3603····1.0120····0.0552·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3603····1.0120····0.0552·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.3544···-0.7558····0.0932·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.3544···-0.7558····0.0932·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.4796····0.1480····0.7156·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.4796····0.1480····0.7156·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexanol | 1 | Cyclohexanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1127····1.3491···-0.1590·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1127····1.3491···-0.1590·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1979····0.6687····0.2687·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1979····0.6687····0.2687·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0364···-0.9436····0.4042·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0364···-0.9436····0.4042·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2349····0.3218···-0.4091·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2349····0.3218···-0.4091·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4371····2.2674····0.8697·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4371····2.2674····0.8697·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopentanol | 1 | Cyclopentanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1272····1.0993···-0.2216·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1272····1.0993···-0.2216·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2887····0.1219····0.0357·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2887····0.1219····0.0357·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7099···-1.2816···-0.0948·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7099···-1.2816···-0.0948·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7808···-1.1552····0.1940·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7808···-1.1552····0.1940·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1727····0.2654···-0.1938·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1727····0.2654···-0.1938·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Decan-1-ol | 1 | Decan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·33·32··0··0··0··0··0··0··0··0999·V2000 | 3 | ·33·32··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1296···-0.2733····0.0175·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1296···-0.2733····0.0175·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8051····0.4684···-0.0614·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8051····0.4684···-0.0614·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3714···-0.4904····0.0241·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3714···-0.4904····0.0241·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.6956····0.2521···-0.0527·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.6956····0.2521···-0.0527·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.8721···-0.7066····0.0339·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.8721···-0.7066····0.0339·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethane-1,2-diol | 1 | Ethane-1,2-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4087···-0.1601····0.8271·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4087···-0.1601····0.8271·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7738···-0.0776···-0.0721·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7738···-0.0776···-0.0721·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0666····0.8491···-0.6054·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0666····0.8491···-0.6054·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1311···-1.2072···-0.8175·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1311···-1.2072···-0.8175·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6178···-1.1967···-1.6161·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6178···-1.1967···-1.6161·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethanol | 1 | Ethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6265···-0.0377····0.8456·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6265···-0.0377····0.8456·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0112···-0.0453···-0.0626·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0112···-0.0453···-0.0626·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3253····0.8031···-0.6847·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3253····0.8031···-0.6847·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2501···-0.9612···-0.6189·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2501···-0.9612···-0.6189·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4621····0.0306····0.2947·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4621····0.0306····0.2947·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptan-1-ol | 1 | Heptan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.2932···-0.3062····2.3211·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.2932···-0.3062····2.3211·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.7467···-0.1789····1.3781·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.7467···-0.1789····1.3781·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.0602····0.7798····0.9436·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.0602····0.7798····0.9436·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.0818···-0.9708····0.6949·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.0818···-0.9708····0.6949·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.2517···-0.2288····1.5988·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.2517···-0.2288····1.5988·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptan-4-ol | 1 | Heptan-4-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.3422···-0.1639····1.8230·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.3422···-0.1639····1.8230·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.7004···-0.0502····0.9402·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.7004···-0.0502····0.9402·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.9929····0.8826····0.4399·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.9929····0.8826····0.4399·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.9366···-0.8750····0.2545·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.9366···-0.8750····0.2545·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.2374···-0.0424····1.3234·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.2374···-0.0424····1.3234·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexan-1-ol | 1 | Hexan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.9147····0.1502····1.6834·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.9147····0.1502····1.6834·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.2753···-0.0269····0.8094·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.2753···-0.0269····0.8094·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.5901····0.6742····0.0249·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.5901····0.6742····0.0249·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.4903···-1.0404····0.4453·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.4903···-1.0404····0.4453·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.8132····0.1428····1.1555·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.8132····0.1428····1.1555·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methanol | 1 | Methanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 | 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8475····0.0347····1.0345·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8475····0.0347····1.0345·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3505····0.0067····0.0608·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3505····0.0067····0.0608·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6351····0.8928···-0.5201·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6351····0.8928···-0.5201·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6629···-0.8934···-0.4828·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6629···-0.8934···-0.4828·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0108···-0.0082····0.3644·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0108···-0.0082····0.3644·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Nonan-1-ol | 1 | Nonan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·30·29··0··0··0··0··0··0··0··0999·V2000 | 3 | ·30·29··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.7492···-0.1536····0.0076·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7492···-0.1536····0.0076·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4256····0.5895···-0.0712·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4256····0.5895···-0.0712·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2482···-0.3681····0.0139·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2482···-0.3681····0.0139·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0755····0.3755···-0.0630·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0755····0.3755···-0.0630·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.2526···-0.5824····0.0236·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.2526···-0.5824····0.0236·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octan-1-ol | 1 | Octan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.9991····0.1387····2.3724·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.9991····0.1387····2.3724·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.4145····0.1068····1.4442·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.4145····0.1068····1.4442·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.7000····0.9826····0.8462·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.7000····0.9826····0.8462·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.7316···-0.7848····0.8871·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.7316···-0.7848····0.8871·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.9300····0.0867····1.7306·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.9300····0.0867····1.7306·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentan-1-ol | 1 | Pentan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.8762····1.1272····0.0877·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.8762····1.1272····0.0877·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3856····1.0373···-0.8907·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3856····1.0373···-0.8907·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7320····1.8747···-1.5096·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7320····1.8747···-1.5096·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.7526····0.1122···-1.3550·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.7526····0.1122···-1.3550·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8792····1.0369···-0.7614·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8792····1.0369···-0.7614·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentan-3-ol | 1 | Pentan-3-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.8555····0.0233····2.0042·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.8555····0.0233····2.0042·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3636····0.0789····1.0245·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3636····0.0789····1.0245·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.6066····1.0580····0.5903·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.6066····1.0580····0.5903·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.8219···-0.6853····0.3833·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.8219···-0.6853····0.3833·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8706···-0.1212····1.1540·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8706···-0.1212····1.1540·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propan-1-ol | 1 | Propan-1-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8959····0.0379····1.5638·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8959····0.0379····1.5638·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4355···-0.0086····0.5688·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4355···-0.0086····0.5688·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8351····0.8303···-0.0167·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8351····0.8303···-0.0167·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.7823···-0.9343····0.0903·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.7823···-0.9343····0.0903·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0723····0.0420····0.6617·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0723····0.0420····0.6617·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propan-2-ol | 1 | Propan-2-ol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9689···-0.0280····1.0596·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9689···-0.0280····1.0596·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3704···-0.0608····0.1401·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3704···-0.0608····0.1401·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6286····0.8284···-0.4503·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6286····0.8284···-0.4503·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.6847···-0.9430···-0.4316·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.6847···-0.9430···-0.4316·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1224···-0.1250····0.4444·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1224···-0.1250····0.4444·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propane-1,2,3-triol | 1 | Propane-1,2,3-triol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5547····0.9680····0.2537·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5547····0.9680····0.2537·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2315···-0.0564···-0.0143·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2315···-0.0564···-0.0143·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4519···-0.2170···-1.0842·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4519···-0.2170···-1.0842·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0169···-1.0226····0.6297·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0169···-1.0226····0.6297·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0689···-0.7804····1.5458·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0689···-0.7804····1.5458·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpropanal | 1 | 2-Methylpropanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2163···-0.1716····0.6875·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2163···-0.1716····0.6875·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2454····0.0035····0.3221·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2454····0.0035····0.3221·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8984···-1.2667···-0.1905·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8984···-1.2667···-0.1905·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4234···-2.3727···-0.0854·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4234···-2.3727···-0.0854·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4096····1.1070···-0.7099·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4096····1.1070···-0.7099·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Methylbutanal | 1 | (2R)-2-Methylbutanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.2806···-0.5643····0.2161·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2806···-0.5643····0.2161·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.5807···-1.2105···-0.2368·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.5807···-1.2105···-0.2368·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.7394···-2.4076···-0.2807·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.7394···-2.4076···-0.2807·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2503····0.3104···-0.9202·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2503····0.3104···-0.9202·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5564····0.2425····1.4731·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5564····0.2425····1.4731·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Methylbutanal | 1 | 3-Methylbutanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.4716···-0.4188····0.9542·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.4716···-0.4188····0.9542·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.9200···-0.7539····0.6962·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.9200···-0.7539····0.6962·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.4120···-1.8186····0.9924·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.4120···-1.8186····0.9924·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1183····0.4482···-0.1564·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1183····0.4482···-0.1564·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.5397····0.0288····0.2271·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.5397····0.0288····0.2271·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acetaldehyde | 1 | Acetaldehyde |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 | 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2745····0.0113····0.6817·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2745····0.0113····0.6817·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6078····0.0357···-0.1902·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6078····0.0357···-0.1902·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8410····0.9421···-0.7638·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8410····0.9421···-0.7638·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8538···-0.8300···-0.8190·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8538···-0.8300···-0.8190·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8217···-0.0405····0.2530·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8217···-0.0405····0.2530·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butanal | 1 | Butanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6602····0.3668····0.4978·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6602····0.3668····0.4978·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1906····0.0401····0.6372·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1906····0.0401····0.6372·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4666···-0.1459···-0.7200·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4666···-0.1459···-0.7200·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9471···-0.3938···-0.5715·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9471···-0.3938···-0.5715·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.5465···-1.2181···-1.2224·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.5465···-1.2181···-1.2224·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Formaldehyde | 1 | Formaldehyde |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··4··3··0··0··0··0··0··0··0··0999·V2000 | 3 | ··4··3··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4838···-0.1559····0.9735·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4838···-0.1559····0.9735·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0131····0.0003····0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0131····0.0003····0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6839····0.1854···-0.8390·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6839····0.1854···-0.8390·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1808···-0.0298···-0.1359·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1808···-0.0298···-0.1359·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ··1··2··1··0··0··0··0 | 8 | ··1··2··1··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptanal | 1 | Heptanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.5683···-1.6382····1.5175·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.5683···-1.6382····1.5175·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.6120···-2.6844····1.2145·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.6120···-2.6844····1.2145·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.7044···-3.7215····1.8295·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.7044···-3.7215····1.8295·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9836···-1.0692····0.2360·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9836···-1.0692····0.2360·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0132····0.0398····0.5323·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0132····0.0398····0.5323·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexanal | 1 | Hexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.3844···-1.2029····0.9992·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.3844···-1.2029····0.9992·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.5690···-2.0265····0.5586·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.5690···-2.0265····0.5586·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.8219···-3.1165····1.0170·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.8219···-3.1165····1.0170·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7015···-0.5559···-0.1937·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7015···-0.5559···-0.1937·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7517···-0.4272····1.7015·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7517···-0.4272····1.7015·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octanal | 1 | Octanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-2.6897···-1.6093····1.1484·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-2.6897···-1.6093····1.1484·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-4.1773···-1.6382····0.8997·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-4.1773···-1.6382····0.8997·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-4.8266···-2.6586····0.9059·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-4.8266···-2.6586····0.9059·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0015···-0.6281····0.2147·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0015···-0.6281····0.2147·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.5270···-1.3151····2.2053·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.5270···-1.3151····2.2053·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentanal | 1 | Pentanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.9528···-0.7400····0.9096·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.9528···-0.7400····0.9096·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.1485···-1.5291····0.4370·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.1485···-1.5291····0.4370·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.4711···-2.5902····0.9190·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.4711···-2.5902····0.9190·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1910···-0.1544···-0.2668·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1910···-0.1544···-0.2668·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3202····0.0690····1.5734·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3202····0.0690····1.5734·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Prop-2-enal | 1 | Prop-2-enal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6175····1.6789····0.0565·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6175····1.6789····0.0565·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0921····0.5940····0.1657·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0921····0.5940····0.1657·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3301····0.3617···-0.1788·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3301····0.3617···-0.1788·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8838···-0.8395···-0.0488·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8838···-0.8395···-0.0488·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.6715···-0.2700····0.5331·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.6715···-0.2700····0.5331·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propanal | 1 | Propanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6325···-0.3077····0.4121·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6325···-0.3077····0.4121·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9951···-0.3131···-0.4824·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9951···-0.3131···-0.4824·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2412····0.5838···-1.0657·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2412····0.5838···-1.0657·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2837···-1.1839···-1.0848·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2837···-1.1839···-1.0848·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4727···-0.3604···-0.1273·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4727···-0.3604···-0.1273·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1R,2S)-1,2-Dimethylcyclopentane | 1 | (1R,2S)-1,2-Dimethylcyclopentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·21·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.1683····0.6021····2.4007·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1683····0.6021····2.4007·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4218····0.7574····1.4785·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4218····0.7574····1.4785·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.9616····1.7107····1.6300·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.9616····1.7107····1.6300·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.4794····0.8469····0.2381·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ····0.4794····0.8469····0.2381·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6915····1.9130···-0.0100·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6915····1.9130···-0.0100·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1R,3S)-1,3-Dimethylcyclopentane | 1 | (1R,3S)-1,3-Dimethylcyclopentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·21·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.7072···-0.7713····2.2590·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7072···-0.7713····2.2590·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1126···-0.7330····1.3281·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1126···-0.7330····1.3281·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5630···-1.6085····1.3750·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5630···-1.6085····1.3750·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0212···-0.8045····0.0945·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ····1.0212···-0.8045····0.0945·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0504···-0.4829····0.3831·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0504···-0.4829····0.3831·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1S,2S)-1-Ethyl-2-methylcyclopentane | 1 | (1S,2S)-1-Ethyl-2-methylcyclopentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·24·24··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·24··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.2736····1.8798····0.2811·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2736····1.8798····0.2811·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8938····0.4923····0.3490·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8938····0.4923····0.3490·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7275···-0.4970····0.2564·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.7275···-0.4970····0.2564·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4325····0.2544···-0.4344·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4325····0.2544···-0.4344·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0009····1.7248···-0.5411·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0009····1.7248···-0.5411·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylbutane | 1 | 2-Methylbutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4330···-0.1024····1.1134·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4330···-0.1024····1.1134·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8913···-0.1504····0.1598·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8913···-0.1504····0.1598·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1972····0.7201···-0.4360·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1972····0.7201···-0.4360·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.2361···-1.0483···-0.3695·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.2361···-1.0483···-0.3695·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3870···-0.1753····0.3808·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3870···-0.1753····0.3808·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylheptane | 1 | 2-Methylheptane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.4914···-0.2207····2.1082·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.4914···-0.2207····2.1082·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.9155···-0.0969····1.1823·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.9155···-0.0969····1.1823·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.1330····0.9064····0.7921·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.1330····0.9064····0.7921·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.3052···-0.8206····0.4540·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.3052···-0.8206····0.4540·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.4360···-0.2922····1.4253·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.4360···-0.2922····1.4253·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylhexane | 1 | 2-Methylhexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3957···-3.2048····0.9294·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3957···-3.2048····0.9294·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5281···-2.8804····0.4329·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5281···-2.8804····0.4329·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8521···-3.6950···-0.2277·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8521···-3.6950···-0.2277·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2953···-2.7631····1.2102·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2953···-2.7631····1.2102·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3186···-1.5931···-0.3459·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3186···-1.5931···-0.3459·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpentane | 1 | 2-Methylpentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9773···-0.2289····1.2389·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9773···-0.2289····1.2389·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3624···-0.2171····0.3297·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3624···-0.2171····0.3297·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.6416····0.6769···-0.2443·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.6416····0.6769···-0.2443·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.6420···-1.0929···-0.2702·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.6420···-1.0929···-0.2702·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8816···-0.2251····0.6687·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8816···-0.2251····0.6687·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpropane | 1 | 2-Methylpropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0233···-0.3654····0.7557·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0233···-0.3654····0.7557·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4126···-0.2558···-0.1498·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4126···-0.2558···-0.1498·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6559····0.7188···-0.5942·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6559····0.7188···-0.5942·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.7317···-1.0294···-0.8601·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.7317···-1.0294···-0.8601·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0694···-0.3719····0.1653·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0694···-0.3719····0.1653·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3-Dimethylbutane | 1 | 2,3-Dimethylbutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4378···-0.3183····1.3410·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4378···-0.3183····1.3410·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8813····0.0231····0.4595·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8813····0.0231····0.4595·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1541····1.0722····0.2818·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1541····1.0722····0.2818·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.2330···-0.5557···-0.4102·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.2330···-0.5557···-0.4102·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3816···-0.1434····0.6538·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3816···-0.1434····0.6538·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3,4-Trimethylpentane | 1 | 2,3,4-Trimethylpentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0217····0.3066····1.0701·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0217····0.3066····1.0701·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5074····0.4484····1.1441·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5074····0.4484····1.1441·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0961····0.4665···-0.2742·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0961····0.4665···-0.2742·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1235···-0.9014···-0.9569·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1235···-0.9014···-0.9569·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2539···-0.8304···-2.4266·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2539···-0.8304···-2.4266·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Ethylhexane | 1 | 3-Ethylhexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.2726···-0.3269····2.0818·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.2726···-0.3269····2.0818·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6598···-0.4469····1.1796·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6598···-0.4469····1.1796·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.2013····0.0250····0.3489·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.2013····0.0250····0.3489·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.6026···-1.5256····0.9594·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.6026···-1.5256····0.9594·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2858····0.1564····1.3670·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2858····0.1564····1.3670·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Ethylpentane | 1 | 3-Ethylpentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.6966···-0.2925····2.1609·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6966···-0.2925····2.1609·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2231···-0.2249····1.1743·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2231···-0.2249····1.1743·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7959····0.4990····0.5804·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7959····0.4990····0.5804·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.3232···-1.2064····0.6800·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.3232···-1.2064····0.6800·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7658····0.1628····1.2799·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7658····0.1628····1.2799·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Methylpentane | 1 | 3-Methylpentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9240····0.1045····0.9829·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9240····0.1045····0.9829·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4858···-0.1254···-0.0030·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4858···-0.1254···-0.0030·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8447····0.6373···-0.7069·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8447····0.6373···-0.7069·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8844···-1.0932···-0.3324·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8844···-1.0932···-0.3324·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0326···-0.1411····0.0879·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0326···-0.1411····0.0879·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3R)-3-Ethyl-2,5-dimethylhexane | 1 | (3R)-3-Ethyl-2,5-dimethylhexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·32·31··0··0··1··0··0··0··0··0999·V2000 | 3 | ·32·31··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.4521····0.5507···-1.3809·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4521····0.5507···-1.3809·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1987····0.9347···-0.6140·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1987····0.9347···-0.6140·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5453···-0.3125····0.0091·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····0.5453···-0.3125····0.0091·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8218····0.0419····0.5995·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8218····0.0419····0.5995·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.8435····0.3281···-0.5014·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.8435····0.3281···-0.5014·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3R,4S)-3,4-Dimethylhexane | 1 | (3R,4S)-3,4-Dimethylhexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.5318···-0.8263····1.8103·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5318···-0.8263····1.8103·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.0042···-0.4530····0.9234·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.0042···-0.4530····0.9234·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.2838····0.6012····0.7946·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.2838····0.6012····0.7946·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.3947···-1.0013····0.0546·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.3947···-1.0013····0.0546·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5083···-0.6212····1.0673·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5083···-0.6212····1.0673·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S)-2,3-Dimethylpentane | 1 | (3S)-2,3-Dimethylpentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·23·22··0··0··1··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.9168···-0.3284····1.4435·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9168···-0.3284····1.4435·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3037···-0.2953····0.5331·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3037···-0.2953····0.5331·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.6485····0.5586···-0.0656·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.6485····0.5586···-0.0656·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.5202···-1.2075···-0.0387·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.5202···-1.2075···-0.0387·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8259···-0.1809····0.8737·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8259···-0.1809····0.8737·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S)-3-Methylheptane | 1 | (3S)-3-Methylheptane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.3145···-0.7388····2.1165·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.3145···-0.7388····2.1165·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.7153···-0.3677····1.2754·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.7153···-0.3677····1.2754·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.9772····0.6884····1.1266·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.9772····0.6884····1.1266·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.0371···-0.9121····0.3776·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.0371···-0.9121····0.3776·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.2361···-0.5444····1.5344·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.2361···-0.5444····1.5344·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (4S)-2,4-Dimethylhexane | 1 | (4S)-2,4-Dimethylhexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.4063····1.2319····1.8945·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4063····1.2319····1.8945·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7222····1.2208····1.0362·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7222····1.2208····1.0362·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7376····2.2245····0.5904·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7376····2.2245····0.5904·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1360····0.5238····0.2899·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1360····0.5238····0.2899·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3184····0.8128····1.4531·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3184····0.8128····1.4531·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butane | 1 | Butane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3057····0.0325····1.5718·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3057····0.0325····1.5718·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8362···-0.0107····0.5808·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8362···-0.0107····0.5808·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.2241····0.8345···-0.0034·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.2241····0.8345···-0.0034·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1844···-0.9306····0.0926·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1844···-0.9306····0.0926·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3284····0.0288····0.6851·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3284····0.0288····0.6851·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclodecane | 1 | Cyclodecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·30·30··0··0··0··0··0··0··0··0999·V2000 | 3 | ·30·30··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5322···-0.7036····2.3327·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5322···-0.7036····2.3327·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9959···-0.6885····1.3653·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9959···-0.6885····1.3653·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2356····0.3021····0.9028·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2356····0.3021····0.9028·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5066···-0.7766····1.6090·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5066···-0.7766····1.6090·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0106···-1.1376····0.6768·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0106···-1.1376····0.6768·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cycloheptane | 1 | Cycloheptane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5868···-0.8063····1.9578·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5868···-0.8063····1.9578·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0033···-0.5774····1.0440·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0033···-0.5774····1.0440·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2983···-1.3448····0.3012·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2983···-1.3448····0.3012·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4800···-0.6886····1.3629·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4800···-0.6886····1.3629·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6258···-1.4300····2.1740·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6258···-1.4300····2.1740·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexane | 1 | Cyclohexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8130···-1.6542···-0.2911·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8130···-1.6542···-0.2911·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0564···-0.9569····0.1168·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0564···-0.9569····0.1168·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2091···-0.9615····1.2146·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2091···-0.9615····1.2146·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3450···-1.4543···-0.2175·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3450···-1.4543···-0.2175·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3345···-2.0102···-1.1752·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3345···-2.0102···-1.1752·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclononane | 1 | Cyclononane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·27·27··0··0··0··0··0··0··0··0999·V2000 | 3 | ·27·27··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.5681····1.2874····1.0501·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.5681····1.2874····1.0501·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.0791····1.4621····0.0701·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.0791····1.4621····0.0701·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.5801····2.4438····0.1565·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.5801····2.4438····0.1565·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0404····1.4855···-1.0483·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0404····1.4855···-1.0483·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2320····2.3262···-1.7399·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2320····2.3262···-1.7399·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclooctane | 1 | Cyclooctane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·24·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9576····0.8607···-1.2886·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9576····0.8607···-1.2886·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3865···-0.0886···-1.3350·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3865···-0.0886···-1.3350·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8671···-0.6822···-2.1385·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8671···-0.6822···-2.1385·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5251···-0.8483···-0.0215·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5251···-0.8483···-0.0215·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8917···-1.7622···-0.0610·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8917···-1.7622···-0.0610·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopentane | 1 | Cyclopentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0158····1.1966····1.6303·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0158····1.1966····1.6303·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4838····1.0045····0.6464·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4838····1.0045····0.6464·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2609····1.7808····0.5293·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2609····1.7808····0.5293·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.5565····1.0664···-0.4664·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.5565····1.0664···-0.4664·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1278····1.5277···-1.3759·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1278····1.5277···-1.3759·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Decane | 1 | Decane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 | 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····5.9038····0.3672····2.8182·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····5.9038····0.3672····2.8182·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····5.3265····0.3306····1.8856·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····5.3265····0.3306····1.8856·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····5.5760····1.2315····1.3094·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····5.5760····1.2315····1.3094·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····5.6862···-0.5331····1.3106·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····5.6862···-0.5331····1.3106·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.8428····0.2379····2.1614·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.8428····0.2379····2.1614·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Dodecane | 1 | Dodecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·38·37··0··0··0··0··0··0··0··0999·V2000 | 3 | ·38·37··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····6.4632···-0.0894····4.3779·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····6.4632···-0.0894····4.3779·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····6.0361···-0.0952····3.3671·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····6.0361···-0.0952····3.3671·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····6.4471····0.7714····2.8321·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····6.4471····0.7714····2.8321·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····6.4059···-0.9961····2.8596·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····6.4059···-0.9961····2.8596·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····4.5251···-0.0595····3.4091·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····4.5251···-0.0595····3.4091·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Eicosane | 1 | Eicosane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·62·61··0··0··0··0··0··0··0··0999·V2000 | 3 | ·62·61··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···11.7461····0.0751····5.1520·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···11.7461····0.0751····5.1520·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···11.1512···-0.0042····4.2333·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···11.1512···-0.0042····4.2333·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···11.4824····0.7957····3.5576·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···11.4824····0.7957····3.5576·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···11.4089···-0.9596····3.7569·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···11.4089···-0.9596····3.7569·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····9.6712····0.0909····4.5272·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····9.6712····0.0909····4.5272·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethane | 1 | Ethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1851···-0.0038····0.9875·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1851···-0.0038····0.9875·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7516···-0.0224···-0.0208·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7516···-0.0224···-0.0208·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1669····0.8330···-0.5693·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1669····0.8330···-0.5693·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1155···-0.9329···-0.5145·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1155···-0.9329···-0.5145·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7516····0.0225····0.0209·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7516····0.0225····0.0209·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptane | 1 | Heptane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.2437····0.0161····1.9623·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.2437····0.0161····1.9623·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.6254····0.0036····1.0557·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.6254····0.0036····1.0557·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.9077····0.8776····0.4537·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.9077····0.8776····0.4537·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.9030···-0.8903····0.4814·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.9030···-0.8903····0.4814·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1521····0.0126····1.3955·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1521····0.0126····1.3955·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexadecane | 1 | Hexadecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 | 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····9.1795···-0.6077····4.6689·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····9.1795···-0.6077····4.6689·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····8.6383···-0.5381····3.7168·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····8.6383···-0.5381····3.7168·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····8.9996····0.3603····3.1988·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····8.9996····0.3603····3.1988·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····8.9315···-1.4042····3.1086·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····8.9315···-1.4042····3.1086·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····7.1432···-0.4918····3.9369·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····7.1432···-0.4918····3.9369·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexane | 1 | Hexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.6652···-0.3458····1.6728·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.6652···-0.3458····1.6728·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.0567···-0.2765····0.7621·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.0567···-0.2765····0.7621·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.4151····0.5917····0.1931·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.4151····0.5917····0.1931·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.2662···-1.1698····0.1587·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.2662···-1.1698····0.1587·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5859···-0.1587····1.0919·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5859···-0.1587····1.0919·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methane | 1 | Methane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5288····0.1610····0.9360·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5288····0.1610····0.9360·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0000····0.0000····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0000····0.0000····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2051····0.8240···-0.6786·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2051····0.8240···-0.6786·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3346···-0.9314···-0.4496·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3346···-0.9314···-0.4496·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0685···-0.0537····0.1922·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0685···-0.0537····0.1922·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methylcyclohexane | 1 | Methylcyclohexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102383D |
| 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9103···-0.4431····2.5543·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9103···-0.4431····2.5543·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2938···-0.4651····1.6352·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2938···-0.4651····1.6352·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2685···-1.4194····1.6776·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2685···-1.4194····1.6776·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1942···-0.4449····0.4061·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1942···-0.4449····0.4061·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1272····0.1110····0.6235·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1272····0.1110····0.6235·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methylcyclopentane | 1 | Methylcyclopentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4981····0.7116····2.4077·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4981····0.7116····2.4077·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1095····0.8650····1.4973·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1095····0.8650····1.4973·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6304····1.8284····1.6507·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6304····1.8284····1.6507·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7688····0.9137····0.2508·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7688····0.9137····0.2508·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9761····1.9508···-0.0684·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9761····1.9508···-0.0684·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Nonane | 1 | Nonane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 | 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····5.4113····0.1309····2.4163·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····5.4113····0.1309····2.4163·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.7952····0.0205····1.5150·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.7952····0.0205····1.5150·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····5.1125····0.7943····0.8034·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····5.1125····0.7943····0.8034·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····5.0392···-0.9524····1.0678·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····5.0392···-0.9524····1.0678·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.3226····0.1312····1.8394·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.3226····0.1312····1.8394·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octane | 1 | Octane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.8022····0.0235····2.2370·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.8022····0.0235····2.2370·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.2088···-0.0201····1.3150·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.2088···-0.0201····1.3150·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.5255····0.8186····0.6807·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.5255····0.8186····0.6807·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.4833···-0.9456····0.7914·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.4833···-0.9456····0.7914·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7273····0.0339····1.6122·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7273····0.0339····1.6122·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentadecane | 1 | Pentadecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·47·46··0··0··0··0··0··0··0··0999·V2000 | 3 | ·47·46··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····8.7882····0.1946····0.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····8.7882····0.1946····0.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····7.4858····0.9622····0.0008·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····7.4858····0.9622····0.0008·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····6.2876····0.0267····0.0211·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····6.2876····0.0267····0.0211·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.9793····0.8001···-0.0038·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.9793····0.8001···-0.0038·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.7826···-0.1371····0.0168·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.7826···-0.1371····0.0168·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentane | 1 | Pentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9637····0.0333····1.7193·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9637····0.0333····1.7193·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4014····0.0260····0.7769·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4014····0.0260····0.7769·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7064····0.9130····0.2058·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7064····0.9130····0.2058·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.7265···-0.8550····0.2075·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.7265···-0.8550····0.2075·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9104····0.0091····1.0271·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9104····0.0091····1.0271·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propane | 1 | Propane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8999···-0.1221····1.0853·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8999···-0.1221····1.0853·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2550···-0.0642····0.1994·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2550···-0.0642····0.1994·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5569····0.8253···-0.3694·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5569····0.8253···-0.3694·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.4758···-0.9397···-0.4255·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.4758···-0.9397···-0.4255·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2066···-0.0094····0.5835·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2066···-0.0094····0.5835·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tetracosane | 1 | Tetracosane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·74·73··0··0··0··0··0··0··0··0999·V2000 | 3 | ·74·73··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···13.7267····0.5243····6.8199·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···13.7267····0.5243····6.8199·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···13.1808····0.5050····5.8681·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···13.1808····0.5050····5.8681·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···13.4683····1.4037····5.3064·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···13.4683····1.4037····5.3064·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···13.5417···-0.3629····5.3002·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···13.5417···-0.3629····5.3002·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···11.6870····0.4420····6.0931·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···11.6870····0.4420····6.0931·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tetradecane | 1 | Tetradecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·44·43··0··0··0··0··0··0··0··0999·V2000 | 3 | ·44·43··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····8.1646····0.1391····0.0102·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····8.1646····0.1391····0.0102·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····6.8589····0.9013···-0.0014·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····6.8589····0.9013···-0.0014·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····5.6646···-0.0395····0.0087·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····5.6646···-0.0395····0.0087·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····4.3533····0.7290···-0.0029·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····4.3533····0.7290···-0.0029·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.1601···-0.2127····0.0074·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.1601···-0.2127····0.0074·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tridecane | 1 | Tridecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·41·40··0··0··0··0··0··0··0··0999·V2000 | 3 | ·41·40··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····7.5353····0.1162····0.0039·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····7.5353····0.1162····0.0039·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····6.2331····0.8844···-0.0169·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····6.2331····0.8844···-0.0169·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····5.0346···-0.0507····0.0058·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····5.0346···-0.0507····0.0058·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.7266····0.7233···-0.0152·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.7266····0.7233···-0.0152·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.5295···-0.2133····0.0078·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.5295···-0.2133····0.0078·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Undecane | 1 | Undecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·35·34··0··0··0··0··0··0··0··0999·V2000 | 3 | ·35·34··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····6.5535····0.7107····2.8494·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····6.5535····0.7107····2.8494·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····5.9376····0.6640····1.9424·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····5.9376····0.6640····1.9424·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····6.1054····1.5942····1.3833·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····6.1054····1.5942····1.3833·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····6.3224···-0.1596····1.3263·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····6.3224···-0.1596····1.3263·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····4.4764····0.4720····2.2801·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····4.4764····0.4720····2.2801·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylbut-2-ene | 1 | 2-Methylbut-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1746····1.5276····0.0339·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1746····1.5276····0.0339·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3433····0.2931····0.0084·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3433····0.2931····0.0084·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1114···-0.9784····0.0041·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1114···-0.9784····0.0041·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9947····0.3633···-0.0092·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9947····0.3633···-0.0092·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9032···-0.8044···-0.0356·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9032···-0.8044···-0.0356·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylbuta-1,3-diene | 1 | 2-Methylbuta-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6145···-0.8858····0.2451·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6145···-0.8858····0.2451·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4975···-0.1744····0.0579·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4975···-0.1744····0.0579·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8081···-0.8344····0.1072·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8081···-0.8344····0.1072·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9760···-0.2208···-0.0652·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9760···-0.2208···-0.0652·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5524····1.2891···-0.2024·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5524····1.2891···-0.2024·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3E)-Penta-1,3-diene | 1 | (3E)-Penta-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.6198···-0.1332···-0.2259·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6198···-0.1332···-0.2259·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4409····0.4845···-0.2667·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4409····0.4845···-0.2667·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1936···-0.2019····0.0326·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1936···-0.2019····0.0326·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9886····0.4230···-0.0098·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9886····0.4230···-0.0098·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7332···-1.1828····0.0312·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7332···-1.1828····0.0312·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3Z)-Penta-1,3-diene | 1 | (3Z)-Penta-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3008···-0.7597···-0.0779·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3008···-0.7597···-0.0779·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1153···-0.1553···-0.1049·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1153···-0.1553···-0.1049·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1166···-0.8265····0.2789·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1166···-0.8265····0.2789·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3158···-0.2326····0.2565·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3158···-0.2326····0.2565·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.4351···-1.7929····0.2309·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.4351···-1.7929····0.2309·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3Z)-3-Ethylhepta-1_3-diene | 1 | (3Z)-3-Ethylhepta-1_3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0684····0.0736····0.0121·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0684····0.0736····0.0121·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4161···-1.2489···-0.5085·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4161···-1.2489···-0.5085·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.6266···-1.7868···-0.3807·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.6266···-1.7868···-0.3807·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1936····0.4166····0.3194·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1936····0.4166····0.3194·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3723···-0.4767····0.1744·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3723···-0.4767····0.1744·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-But-2-ene | 1 | (E)-But-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8401···-0.4555···-0.3434·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8401···-0.4555···-0.3434·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5388····0.2471···-0.3058·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5388····0.2471···-0.3058·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5388···-0.2470····0.3062·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5388···-0.2470····0.3062·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8401····0.4556····0.3435·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8401····0.4556····0.3435·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5014···-1.2169····0.8178·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5014···-1.2169····0.8178·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Hept-2-ene | 1 | (E)-Hept-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.7000····0.2238····1.0762·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.7000····0.2238····1.0762·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2337····0.2830····1.2635·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2337····0.2830····1.2635·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3741···-0.3857····0.4933·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3741···-0.3857····0.4933·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0985···-0.3406····0.6984·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0985···-0.3406····0.6984·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8268···-0.0775···-0.6116·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8268···-0.0775···-0.6116·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Hept-3-ene | 1 | (E)-Hept-3-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.2550···-0.0473····1.7149·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.2550···-0.0473····1.7149·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.5664····0.2310····0.3960·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.5664····0.2310····0.3960·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0916····0.3302····0.5672·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0916····0.3302····0.5672·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2269···-0.3448···-0.1909·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2269···-0.3448···-0.1909·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2472···-0.2473···-0.0166·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2472···-0.2473···-0.0166·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Hex-2-ene | 1 | (E)-Hex-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.1465····0.2137····0.7223·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1465····0.2137····0.7223·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6803····0.2892····0.9052·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6803····0.2892····0.9052·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8159···-0.3757····0.1373·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8159···-0.3757····0.1373·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6569···-0.3122····0.3362·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6569···-0.3122····0.3362·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3722····0.0216···-0.9653·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3722····0.0216···-0.9653·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Hex-3-ene | 1 | (E)-Hex-3-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.6215···-0.0316····1.4963·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6215···-0.0316····1.4963·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9019····0.2555····0.1960·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9019····0.2555····0.1960·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4279····0.3087····0.3928·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4279····0.3087····0.3928·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4319···-0.3385···-0.3946·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4319···-0.3385···-0.3946·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9061···-0.2833···-0.2005·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9061···-0.2833···-0.2005·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Oct-2-ene | 1 | (E)-Oct-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.3349····0.1947····1.2591·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.3349····0.1947····1.2591·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.8687····0.2543····1.4469·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.8687····0.2543····1.4469·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0084···-0.4097····0.6735·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0084···-0.4097····0.6735·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.5358···-0.3641····0.8790·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.5358···-0.3641····0.8790·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1932···-0.1027···-0.4311·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1932···-0.1027···-0.4311·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Oct-3-ene | 1 | (E)-Oct-3-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.1192····0.0443····1.3583·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.1192····0.0443····1.3583·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6930···-0.2893····1.7406·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6930···-0.2893····1.7406·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8102···-0.3334····0.5436·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8102···-0.3334····0.5436·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6591····0.3355····0.4665·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6591····0.3355····0.4665·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2188····0.2950···-0.7337·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2188····0.2950···-0.7337·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Oct-4-ene | 1 | (E)-Oct-4-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.6058···-0.0452····1.5201·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6058···-0.0452····1.5201·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9000····0.2601····0.2065·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9000····0.2601····0.2065·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4249····0.3174····0.3906·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4249····0.3174····0.3906·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4282···-0.3445···-0.3920·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4282···-0.3445···-0.3920·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9034···-0.2868···-0.2096·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9034···-0.2868···-0.2096·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Pent-2-ene | 1 | (E)-Pent-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0473····0.0133····1.1082·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0473····0.0133····1.1082·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3310····0.2937···-0.1954·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3310····0.2937···-0.1954·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1427····0.3546···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1427····0.3546···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0040···-0.3232···-0.7599·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0040···-0.3232···-0.7599·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.4706···-0.2518···-0.5785·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.4706···-0.2518···-0.5785·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-But-2-ene | 1 | (Z)-But-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2015···-2.1320····0.0939·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2015···-2.1320····0.0939·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1865···-1.0366····0.0472·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1865···-1.0366····0.0472·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9799···-0.3891····0.0009·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9799···-0.3891····0.0009·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.9190···-0.9551····0.0098·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.9190···-0.9551····0.0098·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1195····1.0819···-0.0639·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1195····1.0819···-0.0639·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Cycloheptene | 1 | (Z)-Cycloheptene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2135···-1.3100····0.9749·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2135···-1.3100····0.9749·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6509···-1.3731····0.0212·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6509···-1.3731····0.0212·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8668···-2.3815···-0.3853·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8668···-2.3815···-0.3853·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8409···-1.2636····0.2927·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8409···-1.2636····0.2927·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4032···-1.2795···-0.6617·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4032···-1.2795···-0.6617·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Cyclooctene | 1 | (Z)-Cyclooctene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.6693···-1.8060····1.0500·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.6693···-1.8060····1.0500·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9089···-1.0776····0.7052·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9089···-1.0776····0.7052·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0950···-1.6938····0.2623·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0950···-1.6938····0.2623·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3779···-0.3326····1.9176·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3779···-0.3326····1.9176·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2233····0.1825····2.4202·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2233····0.1825····2.4202·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Hept-2-ene | 1 | (Z)-Hept-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.8831····0.1025····2.0776·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.8831····0.1025····2.0776·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.3391····0.0233····1.0825·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.3391····0.0233····1.0825·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3979···-0.0041···-0.0685·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3979···-0.0041···-0.0685·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.6680···-0.0415····0.9781·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.6680···-0.0415····0.9781·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.2799···-0.0177····1.8884·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.2799···-0.0177····1.8884·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Hept-3-ene | 1 | (Z)-Hept-3-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4025····0.2193····2.0851·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4025····0.2193····2.0851·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0316····0.1487····1.0802·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0316····0.1487····1.0802·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9148···-0.1134···-0.0347·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9148···-0.1134···-0.0347·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3486····0.2984····0.9167·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3486····0.2984····0.9167·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9868····0.4911····1.7877·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9868····0.4911····1.7877·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Hex-2-ene | 1 | (Z)-Hex-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2498····0.1056····2.0383·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2498····0.1056····2.0383·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.6950····0.0382····1.0375·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.6950····0.0382····1.0375·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2590····0.0198···-0.1030·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2590····0.0198···-0.1030·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0229···-0.0213····0.9184·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0229···-0.0213····0.9184·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.6442···-0.0048····1.8224·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.6442···-0.0048····1.8224·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Hex-3-ene | 1 | (Z)-Hex-3-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0533····0.1504····1.8748·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0533····0.1504····1.8748·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5925····0.0564····0.8839·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5925····0.0564····0.8839·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5119···-0.2323···-0.2475·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5119···-0.2323···-0.2475·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7284····0.2015····0.7512·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7284····0.2015····0.7512·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3440····0.4139····1.6339·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3440····0.4139····1.6339·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Oct-2-ene | 1 | (Z)-Oct-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.9465····0.0275····1.3344·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.9465····0.0275····1.3344·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9967···-0.0665····0.1956·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9967···-0.0665····0.1956·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.2739···-0.0258····1.1966·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.2739···-0.0258····1.1966·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.9642···-0.1816···-0.1022·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.9642···-0.1816···-0.1022·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.4493····0.0927····0.6395·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.4493····0.0927····0.6395·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Oct-3-ene | 1 | (Z)-Oct-3-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2242····0.1759····2.1111·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2242····0.1759····2.1111·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.6746····0.1133····1.1128·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.6746····0.1133····1.1128·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2626···-0.0413···-0.0297·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2626···-0.0413···-0.0297·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0022····0.1763····0.9816·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0022····0.1763····0.9816·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.6322····0.2900····1.8723·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.6322····0.2900····1.8723·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Oct-4-ene | 1 | (Z)-Oct-4-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4025····0.2193····2.0851·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4025····0.2193····2.0851·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0316····0.1487····1.0802·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0316····0.1487····1.0802·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9148···-0.1134···-0.0347·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9148···-0.1134···-0.0347·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3486····0.2984····0.9167·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3486····0.2984····0.9167·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9868····0.4911····1.7877·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9868····0.4911····1.7877·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Pent-2-ene | 1 | (Z)-Pent-2-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3831····0.0979····1.7918·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3831····0.0979····1.7918·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0823····0.0421····0.7995·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0823····0.0421····0.7995·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8513····0.0525···-0.3585·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8513····0.0525···-0.3585·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4116···-0.0275····0.7053·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4116···-0.0275····0.7053·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0153···-0.0310····1.6214·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0153···-0.0310····1.6214·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | But-1-ene | 1 | But-1-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5190···-0.3950···-0.4362·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5190···-0.3950···-0.4362·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4541····0.5344····0.1050·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4541····0.5344····0.1050·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7661···-0.2166····0.5083·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7661···-0.2166····0.5083·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9914····0.1304····0.1333·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9914····0.1304····0.1333·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5973···-1.0899····1.1504·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5973···-1.0899····1.1504·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohepta-1,3-diene | 1 | Cyclohepta-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0604····1.7684···-0.1443·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0604····1.7684···-0.1443·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.2796····1.2223···-0.1429·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.2796····1.2223···-0.1429·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.6853···-0.0390····0.0342·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.6853···-0.0390····0.0342·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8563···-1.2445····0.2700·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8563···-1.2445····0.2700·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0870····2.8556···-0.3046·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0870····2.8556···-0.3046·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohepta-1,3,5-triene | 1 | Cyclohepta-1,3,5-triene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1496····1.6411····0.0404·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1496····1.6411····0.0404·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.0658····1.0786···-0.5112·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.0658····1.0786···-0.5112·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4756···-0.1843···-0.3396·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4756···-0.1843···-0.3396·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7470···-1.1802····0.4922·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7470···-1.1802····0.4922·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0989····2.7096····0.2860·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0989····2.7096····0.2860·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohepta-1,4-diene | 1 | Cyclohepta-1,4-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8194····1.3429····0.2126·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8194····1.3429····0.2126·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6034····0.2770····0.0491·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6034····0.2770····0.0491·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2047···-1.1182···-0.2782·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2047···-1.1182···-0.2782·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0265···-1.5984····0.4054·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0265···-1.5984····0.4054·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2057···-0.9843····0.3000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2057···-0.9843····0.3000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexa-1,3-diene | 1 | Cyclohexa-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3324····1.5380····0.0876·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3324····1.5380····0.0876·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.0551····1.1646···-0.1173·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.0551····1.1646···-0.1173·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4228···-0.1229···-0.1008·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4228···-0.1229···-0.1008·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4497···-1.2184····0.1506·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4497···-1.2184····0.1506·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5588····2.5993····0.2301·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5588····2.5993····0.2301·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexa-1,4-diene | 1 | Cyclohexa-1,4-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1884····1.3996····0.0107·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1884····1.3996····0.0107·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3838····0.5173····0.0294·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3838····0.5173····0.0294·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0602···-0.9329····0.0161·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0602···-0.9329····0.0161·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1883···-1.3995···-0.0105·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1883···-1.3995···-0.0105·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3838···-0.5173···-0.0294·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3838···-0.5173···-0.0294·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexene | 1 | Cyclohexene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7914···-0.8798····2.0325·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7914···-0.8798····2.0325·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2637···-0.7244····1.0722·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2637···-0.7244····1.0722·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4749···-1.5468····0.9975·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4749···-1.5468····0.9975·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2505···-0.8036···-0.0830·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2505···-0.8036···-0.0830·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1615···-0.2137····0.1456·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1615···-0.2137····0.1456·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cycloocta-1,3-diene | 1 | Cycloocta-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6981···-0.5915···-0.3673·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6981···-0.5915···-0.3673·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9111···-1.5966····0.0192·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9111···-1.5966····0.0192·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.5243···-0.8245···-1.0524·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.5243···-0.8245···-1.0524·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1075···-2.6068···-0.3665·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1075···-2.6068···-0.3665·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1944···-1.5538····0.9631·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1944···-1.5538····0.9631·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cycloocta-1,3,5-triene | 1 | Cycloocta-1,3,5-triene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0364····1.3106····0.6892·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0364····1.3106····0.6892·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9474····1.2555···-0.4867·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9474····1.2555···-0.4867·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.6447····0.1613···-0.8032·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.6447····0.1613···-0.8032·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0523····2.3306····1.1213·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0523····2.3306····1.1213·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0208····2.1622···-1.0971·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0208····2.1622···-1.0971·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cycloocta-1,3,5,7-tetraene | 1 | Cycloocta-1,3,5,7-tetraene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1915····1.6543····0.3519·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1915····1.6543····0.3519·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.8652····1.3365···-0.6014·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.8652····1.3365···-0.6014·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.5734····0.2049···-0.6151·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.5734····0.2049···-0.6151·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0181····2.5652····0.9389·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0181····2.5652····0.9389·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0758····2.1289···-1.3308·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0758····2.1289···-1.3308·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopenta-1,3-diene | 1 | Cyclopenta-1,3-diene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6431····1.1413···-0.0261·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6431····1.1413···-0.0261·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1860···-0.0970····0.0068·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1860···-0.0970····0.0068·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8165····1.0243···-0.0285·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8165····1.0243···-0.0285·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1554···-0.2847····0.0030·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1554···-0.2847····0.0030·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0901···-1.1241····0.0283·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0901···-1.1241····0.0283·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopentene | 1 | Cyclopentene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1251···-1.1151····1.6446·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1251···-1.1151····1.6446·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3114···-0.8420····0.6676·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3114···-0.8420····0.6676·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1193···-1.5728····0.4862·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1193···-1.5728····0.4862·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7444···-0.8896···-0.4479·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7444···-0.8896···-0.4479·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7423···-1.1721···-0.0654·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7423···-1.1721···-0.0654·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethene | 1 | Ethene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 | 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1610····0.0661····1.0239·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1610····0.0661····1.0239·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6579···-0.0045····0.0640·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6579···-0.0045····0.0640·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3352···-0.0830···-0.7814·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3352···-0.0830···-0.7814·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6578····0.0045···-0.0638·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6578····0.0045···-0.0638·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3355····0.0830····0.7813·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3355····0.0830····0.7813·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hept-1-ene | 1 | Hept-1-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.5447····0.3197····1.6321·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5447····0.3197····1.6321·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6862···-0.3784····0.8986·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6862···-0.3784····0.8986·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2111···-0.3070····1.0831·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2111···-0.3070····1.0831·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.5009···-0.1041···-0.2474·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.5009···-0.1041···-0.2474·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0071···-0.0523···-0.0638·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0071···-0.0523···-0.0638·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hex-1-ene | 1 | Hex-1-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9350····0.3196····1.4241·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9350····0.3196····1.4241·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.0762···-0.3530····0.6674·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.0762···-0.3530····0.6674·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6026···-0.3080····0.8708·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6026···-0.3080····0.8708·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1243···-0.0432···-0.4395·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1243···-0.0432···-0.4395·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6317···-0.0272···-0.2413·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6317···-0.0272···-0.2413·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oct-1-ene | 1 | Oct-1-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.2064····0.4477····1.6548·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.2064····0.4477····1.6548·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.0999···-0.2786····1.5528·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.0999···-0.2786····1.5528·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.2481···-0.2974····0.3326·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.2481···-0.2974····0.3326·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7810···-0.0989····0.6841·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7810···-0.0989····0.6841·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0933···-0.1443···-0.5585·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0933···-0.1443···-0.5585·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pent-1-ene | 1 | Pent-1-ene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4136····0.3858····1.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4136····0.3858····1.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5551···-0.2907····0.2718·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5551···-0.2907····0.2718·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0816···-0.2467····0.4756·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0816···-0.2467····0.4756·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6469····0.0192···-0.8339·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6469····0.0192···-0.8339·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.1459····0.0354···-0.6377·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.1459····0.0354···-0.6377·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propene | 1 | Propene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8605···-0.1342····1.4357·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8605···-0.1342····1.4357·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2616···-0.0256····0.5369·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2616···-0.0256····0.5369·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8426····0.1350···-0.3673·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8426····0.1350···-0.3673·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0649···-0.0847····0.5477·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0649···-0.0847····0.5477·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6126···-0.2487····1.4835·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6126···-0.2487····1.4835·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acetylene | 1 | Acetylene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··4··3··0··0··0··0··0··0··0··0999·V2000 | 3 | ··4··3··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5788····0.0124····0.1370·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5788····0.0124····0.1370·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5788···-0.0124···-0.1371·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5788···-0.0124···-0.1371·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6143····0.0346····0.3825·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6143····0.0346····0.3825·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.6143···-0.0345···-0.3824·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.6143···-0.0345···-0.3824·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ··1··2··3··0··0··0··0 | 8 | ··1··2··3··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | But-1-yne | 1 | But-1-yne |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.0197····0.5133···-0.1442·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.0197····0.5133···-0.1442·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.1369····0.5141···-0.5576·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.1369····0.5141···-0.5576·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3304····0.5166····0.3576·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3304····0.5166····0.3576·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3010····0.6871····1.4524·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3010····0.6871····1.4524·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8676····1.3833···-0.0769·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8676····1.3833···-0.0769·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | But-2-yne | 1 | But-2-yne |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5799····0.0205····0.1380·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5799····0.0205····0.1380·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5799···-0.0203···-0.1378·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5799···-0.0203···-0.1378·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.9718····0.0693····0.4691·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.9718····0.0693····0.4691·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1109····0.3532····1.5206·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1109····0.3532····1.5206·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.4939····0.8048···-0.1572·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.4939····0.8048···-0.1572·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propyne | 1 | Propyne |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 | 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.4792···-0.0012···-0.1132·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.4792···-0.0012···-0.1132·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.6388···-0.0043···-0.3870·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.6388···-0.0043···-0.3870·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9151····0.0024····0.2161·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9151····0.0024····0.2161·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.6742···-0.0070···-0.6314·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.6742···-0.0070···-0.6314·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0638····0.2714····1.2701·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0638····0.2714····1.2701·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Bromopyrrolidine-2,5-dione | 1 | 1-Bromopyrrolidine-2,5-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9264···-0.7627····0.0333·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9264···-0.7627····0.0333·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8995····0.7606····0.2305·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8995····0.7606····0.2305·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5446····1.1776····0.0187·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5446····1.1776····0.0187·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2692····0.0384···-0.4731·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2692····0.0384···-0.4731·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5041···-1.1626···-0.2802·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5041···-1.1626···-0.2802·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N,N-Dimethylacetamide | 1 | N,N-Dimethylacetamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9527····1.6785····0.1842·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9527····1.6785····0.1842·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3507····0.3320····0.3123·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3507····0.3320····0.3123·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1871···-0.7462···-0.2590·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1871···-0.7462···-0.2590·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0755····0.2170····0.1466·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0755····0.2170····0.1466·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6908···-1.1557····0.0562·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6908···-1.1557····0.0562·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N,N-Dimethylformamide | 1 | N,N-Dimethylformamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.3288····1.4336····0.5340·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.3288····1.4336····0.5340·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.4852····1.8015····0.5727·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.4852····1.8015····0.5727·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0158····0.0536····0.3333·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0158····0.0536····0.3333·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3302···-0.2339···-0.2075·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3302···-0.2339···-0.2075·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0661···-0.8673···-0.1482·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0661···-0.8673···-0.1482·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acetamide | 1 | Acetamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1199···-0.1136···-0.0489·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1199···-0.1136···-0.0489·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2215····0.5374····0.1539·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2215····0.5374····0.1539·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3670···-0.2369···-0.0457·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3670···-0.2369···-0.0457·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3958····1.7054····0.4839·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3958····1.7054····0.4839·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.9381····0.5946····0.1371·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.9381····0.5946····0.1371·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethyl·carbamate | 1 | Ethyl·carbamate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5545····2.4389····0.7254·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5545····2.4389····0.7254·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3583····1.4130····0.5065·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3583····1.4130····0.5065·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2746····0.2880····0.0596·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2746····0.2880····0.0596·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5451···-0.8527···-0.2090·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5451···-0.8527···-0.2090·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3885···-1.9485···-0.6852·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3885···-1.9485···-0.6852·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oxamide | 1 | Oxamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7263····0.0488····0.2268·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7263····0.0488····0.2268·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.7262···-0.0486···-0.2266·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.7262···-0.0486···-0.2266·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2793···-1.0351····0.8827·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2793···-1.0351····0.8827·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2794····1.0349···-0.8829·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2794····1.0349···-0.8829·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4338····1.0372····0.0420·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4338····1.0372····0.0420·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butan-1-amine | 1 | Butan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2861····0.5732···-0.0818·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2861····0.5732···-0.0818·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1207···-0.3850····0.0181·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1207···-0.3850····0.0181·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2093····0.3455···-0.0814·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2093····0.3455···-0.0814·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3745···-0.6321····0.0210·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3745···-0.6321····0.0210·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.6673····0.0689···-0.1421·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.6673····0.0689···-0.1421·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Decan-1-amine | 1 | Decan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·34·33··0··0··0··0··0··0··0··0999·V2000 | 3 | ·34·33··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3361···-0.2337····0.0423·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3361···-0.2337····0.0423·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0154····0.4977···-0.0658·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0154····0.4977···-0.0658·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1527···-0.4596····0.0351·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1527···-0.4596····0.0351·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4735····0.2723···-0.0694·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4735····0.2723···-0.0694·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.6414···-0.6862····0.0257·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.6414···-0.6862····0.0257·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptan-1-amine | 1 | Heptan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.2172····0.0435···-0.0343·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.2172····0.0435···-0.0343·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.8888····0.7655···-0.0474·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.8888····0.7655···-0.0474·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7239···-0.2111···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7239···-0.2111···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3896····0.5170···-0.0363·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3896····0.5170···-0.0363·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7738···-0.4612···-0.0155·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7738···-0.4612···-0.0155·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexan-1-amine | 1 | Hexan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.5253····0.7069···-0.0725·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5253····0.7069···-0.0725·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3600···-0.2509····0.0318·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3600···-0.2509····0.0318·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0297····0.4774···-0.0734·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0297····0.4774···-0.0734·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1405···-0.4875····0.0271·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1405···-0.4875····0.0271·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4692····0.2448···-0.0735·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4692····0.2448···-0.0735·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Nonan-1-amine | 1 | Nonan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·31·30··0··0··0··0··0··0··0··0999·V2000 | 3 | ·31·30··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9693···-0.1062····0.0221·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9693···-0.1062····0.0221·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6385····0.6218···-0.0731·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6385····0.6218···-0.0731·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4706···-0.3465····0.0212·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4706···-0.3465····0.0212·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8604····0.3821···-0.0711·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8604····0.3821···-0.0711·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0281···-0.5868····0.0205·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0281···-0.5868····0.0205·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octan-1-amine | 1 | Octan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·28·27··0··0··0··0··0··0··0··0999·V2000 | 3 | ·28·27··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.6030···-0.1399····0.0308·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.6030···-0.1399····0.0308·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2758····0.5975···-0.0480·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2758····0.5975···-0.0480·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1016···-0.3654····0.0192·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1016···-0.3654····0.0192·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2247····0.3738···-0.0556·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2247····0.3738···-0.0556·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3986···-0.5898····0.0094·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3986···-0.5898····0.0094·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentan-1-amine | 1 | Pentan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9727···-0.0896····0.0128·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9727···-0.0896····0.0128·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6509····0.6376···-0.0895·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6509····0.6376···-0.0895·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4778···-0.3243····0.0107·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4778···-0.3243····0.0107·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8502····0.4091···-0.0902·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8502····0.4091···-0.0902·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0161···-0.5681····0.0104·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0161···-0.5681····0.0104·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propan-1-amine | 1 | Propan-1-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.7329···-0.1804···-0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.7329···-0.1804···-0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4125····0.5504···-0.1069·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4125····0.5504···-0.1069·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7571···-0.4229···-0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7571···-0.4229···-0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0476····0.2829···-0.1676·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0476····0.2829···-0.1676·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.8295···-0.7194····0.9441·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.8295···-0.7194····0.9441·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Azepine | 1 | 1H-Azepine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6061····1.3744····0.4725·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6061····1.3744····0.4725·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5180····0.4015···-0.0684·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5180····0.4015···-0.0684·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2669···-0.9115···-0.1633·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2669···-0.9115···-0.1633·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0335···-1.5835····0.1979·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0335···-1.5835····0.1979·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1914···-1.0436····0.1984·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1914···-1.0436····0.1984·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1R,2S)-Cyclohexane-1,2-diamine | 1 | (1R,2S)-Cyclohexane-1,2-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·22··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·22··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.0399····1.3374····1.2140·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0399····1.3374····1.2140·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1357····0.7367····0.4607·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1357····0.7367····0.4607·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9114···-0.7646····0.2261·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.9114···-0.7646····0.2261·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3968···-1.0214···-0.5559·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3968···-1.0214···-0.5559·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5683···-0.3784····0.2032·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5683···-0.3784····0.2032·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1S,2S)-Cyclohexane-1,2-diamine | 1 | (1S,2S)-Cyclohexane-1,2-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·22··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·22··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.0151····1.5897····1.0442·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0151····1.5897····1.0442·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1606····0.9662····0.3127·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1606····0.9662····0.3127·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9461···-0.5426····0.1062·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.9461···-0.5426····0.1062·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3557···-0.7647···-0.6996·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3557···-0.7647···-0.6996·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5348···-0.1376····0.0631·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5348···-0.1376····0.0631·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentane-1,5-diamine | 1 | Pentane-1,5-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5394···-0.1361···-0.0224·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5394···-0.1361···-0.0224·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1964····0.5832····0.0375·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1964····0.5832····0.0375·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0501···-0.4157····0.0468·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0501···-0.4157····0.0468·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2951····0.2910····0.1045·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2951····0.2910····0.1045·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.4366···-0.7198····0.1123·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.4366···-0.7198····0.1123·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propan-2-amine | 1 | Propan-2-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4882···-0.5609····0.1302·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4882···-0.5609····0.1302·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0198···-0.3747····0.2579·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0198···-0.3747····0.2579·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.9249···-0.3525····1.0038·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.9249···-0.3525····1.0038·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8481····0.0561···-0.5686·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8481····0.0561···-0.5686·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3189···-1.1534····0.9852·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3189···-1.1534····0.9852·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N,N,N',N'-Tetramethylethane-1,2-diamine | 1 | N,N,N',N'-Tetramethylethane-1,2-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7609···-0.0105····0.1672·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7609···-0.0105····0.1672·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.7578····0.0164···-0.1781·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.7578····0.0164···-0.1781·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3704····1.2557····0.3356·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3704····1.2557····0.3356·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3679···-1.2624···-0.3221·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3679···-1.2624···-0.3221·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7762···-2.2349····0.6923·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7762···-2.2349····0.6923·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Butan-2-amine | 1 | (2S)-Butan-2-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8427····0.5424····0.2271·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8427····0.5424····0.2271·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5692···-0.2934····0.1712·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.5692···-0.2934····0.1712·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6554····0.6271····0.0499·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6554····0.6271····0.0499·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9574···-0.0860····0.3373·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9574···-0.0860····0.3373·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7393···-0.0880····0.2934·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7393···-0.0880····0.2934·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexanamine | 1 | Cyclohexanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0631····1.2351····1.1437·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0631····1.2351····1.1437·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2875····0.6738····0.4396·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2875····0.6738····0.4396·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1368···-0.8183····0.1928·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1368···-0.8183····0.1928·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1365···-1.1631···-0.5935·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1365···-1.1631···-0.5935·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3635···-0.5335····0.0748·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3635···-0.5335····0.0748·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopentanamine | 1 | Cyclopentanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8055····0.9836····0.7502·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8055····0.9836····0.7502·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1474···-0.4278····0.2800·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1474···-0.4278····0.2800·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1259···-1.0195···-0.3523·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1259···-1.0195···-0.3523·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2812···-0.2044····0.2451·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2812···-0.2044····0.2451·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7048····1.1593····0.6094·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7048····1.1593····0.6094·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Azane | 1 | Azane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··4··3··0··0··0··0··0··0··0··0999·V2000 | 3 | ··4··3··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1492···-0.1858····0.1205·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1492···-0.1858····0.1205·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1519····0.5078····0.7741·H···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1519····0.5078····0.7741·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6635···-0.5950···-0.2930·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6635···-0.5950···-0.2930·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6661····0.2730···-0.6015·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6661····0.2730···-0.6015·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ··1··2··1··0··0··0··0 | 8 | ··1··2··1··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Azepane | 1 | Azepane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5658····1.3525···-0.6185·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5658····1.3525···-0.6185·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4817····0.5918····0.2685·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4817····0.5918····0.2685·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4787···-0.9070···-0.0184·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4787···-0.9070···-0.0184·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1278···-1.5307···-0.3343·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1278···-1.5307···-0.3343·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0382···-0.9600····0.4586·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0382···-0.9600····0.4586·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N-Ethylethanamine | 1 | N-Ethylethanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0495····0.7471···-0.3584·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0495····0.7471···-0.3584·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0951···-0.3263····0.0171·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0951···-0.3263····0.0171·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3222····0.0651···-0.1879·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3222····0.0651···-0.1879·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.4724····0.3519···-0.0185·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.4724····0.3519···-0.0185·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7972····1.7176····0.1235·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7972····1.7176····0.1235·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N-Methylmethanamine | 1 | N-Methylmethanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1490····0.4305···-0.1587·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1490····0.4305···-0.1587·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2087···-0.6762····0.0915·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2087···-0.6762····0.0915·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2056···-0.2772···-0.0178·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2056···-0.2772···-0.0178·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1760····0.0561···-0.0634·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1760····0.0561···-0.0634·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0284····1.2861····0.5239·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0284····1.2861····0.5239·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethanamine | 1 | Ethanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0593····0.4207···-0.0982·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0593····0.4207···-0.0982·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1005···-0.5506···-0.0033·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1005···-0.5506···-0.0033·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3957····0.1478···-0.1612·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3957····0.1478···-0.1612·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0553····0.9765···-1.0454·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0553····0.9765···-1.0454·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0460····1.1607····0.7140·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0460····1.1607····0.7140·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methanamine | 1 | Methanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 | 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8344···-0.3886····0.0126·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8344···-0.3886····0.0126·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5678····0.0457···-0.0300·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5678····0.0457···-0.0300·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2457···-0.1168····0.8811·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2457···-0.1168····0.8811·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3434····0.0411···-0.7314·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3434····0.0411···-0.7314·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1230···-0.4442····0.7809·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1230···-0.4442····0.7809·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Morpholine | 1 | Morpholine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4324····0.4017···-0.0629·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4324····0.4017···-0.0629·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2943····1.0322···-0.8712·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2943····1.0322···-0.8712·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9888···-0.1176····1.1773·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9888···-0.1176····1.1773·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0542···-1.0649····1.0392·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0542···-1.0649····1.0392·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2582···-0.4995····0.2797·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2582···-0.4995····0.2797·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Piperazine | 1 | Piperazine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4131····0.4102···-0.1768·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4131····0.4102···-0.1768·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2535····0.9966···-0.9854·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2535····0.9966···-0.9854·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9850···-0.1525····1.1255·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9850···-0.1525····1.1255·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1315···-1.1141····0.9683·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1315···-1.1141····0.9683·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3057···-0.5423····0.1706·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3057···-0.5423····0.1706·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Piperidine | 1 | Piperidine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3289····0.4452···-0.2926·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3289····0.4452···-0.2926·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1585····1.0191···-1.0825·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1585····1.0191···-1.0825·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8659···-0.0846····1.0552·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8659···-0.0846····1.0552·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2440···-1.1076····0.8737·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2440···-1.1076····0.8737·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4000···-0.5196····0.0730·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4000···-0.5196····0.0730·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyrrolidine | 1 | Pyrrolidine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3880····1.1129····0.0674·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3880····1.1129····0.0674·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1632···-0.2012···-0.0177·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1632···-0.2012···-0.0177·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1242···-1.3238····0.0264·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1242···-1.3238····0.0264·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0918····0.7388····0.1744·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0918····0.7388····0.1744·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2202···-0.7089···-0.1457·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2202···-0.7089···-0.1457·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpropan-2-amine | 1 | 2-Methylpropan-2-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0092····0.1092····0.1018·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0092····0.1092····0.1018·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2277···-0.4097···-0.6423·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2277···-0.4097···-0.6423·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6311···-1.0354····0.9057·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6311···-1.0354····0.9057·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0280····0.6300···-0.9150·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0280····0.6300···-0.9150·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3342····1.2207····1.0436·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3342····1.2207····1.0436·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N,N-Diethylethanamine | 1 | N,N-Diethylethanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2543····0.6631···-0.8218·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2543····0.6631···-0.8218·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4405····0.0967····0.3248·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4405····0.0967····0.3248·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0015···-0.0219···-0.0424·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0015···-0.0219···-0.0424·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7585···-0.8861····0.9107·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7585···-0.8861····0.9107·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3055···-2.3299····0.8214·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3055···-2.3299····0.8214·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,4-Diazabicyclo[2.2.2]octane | 1 | 1,4-Diazabicyclo[2.2.2]octane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.0402····0.9259····0.8014·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0402····0.9259····0.8014·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2323···-0.6035····0.8359·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2323···-0.6035····0.8359·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1595···-1.2699····0.0287·N···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.1595···-1.2699····0.0287·N···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1784···-0.9116····0.6013·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1784···-0.9116····0.6013·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3705····0.6178····0.5670·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3705····0.6178····0.5670·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N,N-Dimethylmethanamine | 1 | N,N-Dimethylmethanamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4169···-0.0003···-0.0928·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4169···-0.0003···-0.0928·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0161···-0.2083···-0.3983·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0161···-0.2083···-0.3983·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6732···-1.1111····0.5729·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6732···-1.1111····0.5729·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7470····1.0679···-0.5635·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7470····1.0679···-0.5635·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5917····0.5077····0.8683·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5917····0.5077····0.8683·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Aminopropanoic·acid | 1 | (2R)-2-Aminopropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··1··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.3883····1.4822···-0.2217·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3883····1.4822···-0.2217·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3269····0.3981····0.0489·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.3269····0.3981····0.0489·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7238···-0.0715····0.1945·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7238···-0.0715····0.1945·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1940···-0.0137···-0.6834·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1940···-0.0137···-0.6834·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7409···-1.0147····0.5215·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7409···-1.0147····0.5215·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R)-2-Amino-3-hydroxybutanoic·acid | 1 | (2R,3R)-2-Amino-3-hydroxybutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.4254····0.1360···-1.0569·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4254····0.1360···-1.0569·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3079···-0.4938···-0.2300·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.3079···-0.4938···-0.2300·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6470····0.6144····0.3084·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6470····0.6144····0.3084·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2068····1.0906···-0.5306·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2068····1.0906···-0.5306·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0686····1.7108····0.8245·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0686····1.7108····0.8245·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-5-(diaminomethylideneamino)pentanoic·acid | 1 | (2R)-2-Amino-5-(diaminomethylideneamino)pentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.3944···-0.1631···-2.3312·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3944···-0.1631···-2.3312·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8020···-1.2175···-1.4737·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····1.8020···-1.2175···-1.4737·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.9218···-2.1638···-1.0562·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.9218···-2.1638···-1.0562·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.7241···-3.4593···-1.3891·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.7241···-3.4593···-1.3891·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.9517···-1.9149···-0.4569·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.9517···-1.9149···-0.4569·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-carbamoylpropanoic·acid | 1 | (2R)-2-Amino-3-carbamoylpropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.6472····0.0996···-1.6388·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6472····0.0996···-1.6388·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0020···-0.3536···-0.8450·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0020···-0.3536···-0.8450·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3050···-0.8043···-1.4984·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3050···-0.8043···-1.4984·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.6345···-0.6965···-2.6631·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.6345···-0.6965···-2.6631·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.2179···-1.3704···-0.6726·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.2179···-1.3704···-0.6726·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Aminobutanedioic·acid | 1 | (2R)-2-Aminobutanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.1742····0.4056···-0.7750·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1742····0.4056···-0.7750·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2895···-0.1723···-0.4019·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.2895···-0.1723···-0.4019·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6418···-0.3840···-1.5969·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6418···-0.3840···-1.5969·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8076····0.3564···-2.5477·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8076····0.3564···-2.5477·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3684···-1.5241···-1.5968·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3684···-1.5241···-1.5968·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-sulfanylpropanoic·acid | 1 | (2S)-2-Amino-3-sulfanylpropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.3326···-0.0188···-0.2303·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ···-0.3326···-0.0188···-0.2303·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0292···-1.4488····0.1685·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0292···-1.4488····0.1685·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8849···-2.1730···-0.3080·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8849···-2.1730···-0.3080·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7067···-1.9743····1.1714·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7067···-1.9743····1.1714·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2857····0.9498····0.7831·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2857····0.9498····0.7831·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Aminopentanedioic·acid | 1 | (2R)-2-Aminopentanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.0108···-0.4503···-1.2505·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0108···-0.4503···-1.2505·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6729···-0.8281···-0.6188·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.6729···-0.8281···-0.6188·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2728···-1.4184···-1.5941·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2728···-1.4184···-1.5941·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0710····0.4205····0.0417·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0710····0.4205····0.0417·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8520····0.9316····0.6410·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8520····0.9316····0.6410·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-4-carbamoylbutanoic·acid | 1 | (2R)-2-Amino-4-carbamoylbutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8008···-0.6106···-1.7225·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8008···-0.6106···-1.7225·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8485···-0.9522···-0.5752·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.8485···-0.9522···-0.5752·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2131····0.3042····0.0314·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2131····0.3042····0.0314·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9863····1.0840····0.1765·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9863····1.0840····0.1765·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5179····0.7482···-0.6750·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5179····0.7482···-0.6750·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-(3H-imidazol-4-yl)propanoic·acid | 1 | (2R)-2-Amino-3-(3H-imidazol-4-yl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.4457····0.7813···-0.1587·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4457····0.7813···-0.1587·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9208····0.7662···-0.0945·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.9208····0.7662···-0.0945·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4541···-0.6462····0.3027·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4541···-0.6462····0.3027·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6365···-0.8346····1.3816·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6365···-0.8346····1.3816·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0544···-1.4016···-0.2436·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0544···-1.4016···-0.2436·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R)-2-Amino-3-methylpentanoic·acid | 1 | (2R,3R)-2-Amino-3-methylpentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.1122····0.4082···-1.5752·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1122····0.4082···-1.5752·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6849···-0.4678···-1.0221·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.6849···-0.4678···-1.0221·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8451···-1.2813···-0.5780·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8451···-1.2813···-0.5780·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5357···-2.1390···-0.1707·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5357···-2.1390···-0.1707·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.3431···-0.7532····0.1149·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.3431···-0.7532····0.1149·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-4-methylpentanoic·acid | 1 | (2R)-2-Amino-4-methylpentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.3187···-1.0012···-0.6160·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3187···-1.0012···-0.6160·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8142···-0.7269···-0.6797·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.8142···-0.7269···-0.6797·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4364····0.5577····0.0670·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4364····0.5577····0.0670·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0406····0.6416····0.9942·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0406····0.6416····0.9942·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6994····1.4512···-0.5361·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6994····1.4512···-0.5361·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2,6-Diaminohexanoic·acid | 1 | (2R)-2,6-Diaminohexanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.1044····1.3839···-1.5603·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ····0.1044····1.3839···-1.5603·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3284····2.0735···-2.1591·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3284····2.0735···-2.1591·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5481····0.5760···-0.3327·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5481····0.5760···-0.3327·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5247···-0.4045····0.1152·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5247···-0.4045····0.1152·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9713····2.3397···-1.2106·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9713····2.3397···-1.2106·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-4-methylsulfanylbutanoic·acid | 1 | (2R)-2-Amino-4-methylsulfanylbutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.9697····0.3116···-1.5774·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9697····0.3116···-1.5774·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0768···-0.6043···-0.7435·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····1.0768···-0.6043···-0.7435·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2827····0.2572····0.2500·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2827····0.2572····0.2500·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9654····0.9897····0.7276·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9654····0.9897····0.7276·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4806····0.8624···-0.2832·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4806····0.8624···-0.2832·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-phenylpropanoic·acid | 1 | (2R)-2-Amino-3-phenylpropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.6758···-0.8464···-1.4812·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6758···-0.8464···-1.4812·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2050···-0.6253···-1.1127·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.2050···-0.6253···-1.1127·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4440···-0.4062···-2.3730·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4440···-0.4062···-2.3730·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9785····0.5716···-0.1744·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9785····0.5716···-0.1744·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.8001····0.6255····0.5743·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.8001····0.6255····0.5743·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-Pyrrolidine-2-carboxylic·acid | 1 | (2R)-Pyrrolidine-2-carboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·17··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.7296····0.3568···-1.5739·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.7296····0.3568···-1.5739·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3641···-0.2119···-0.6798·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3641···-0.2119···-0.6798·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.9361···-1.6129···-0.8185·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.9361···-1.6129···-0.8185·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5796···-2.4994···-1.5763·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5796···-2.4994···-1.5763·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0112···-1.9128···-0.0522·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0112···-1.9128···-0.0522·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-hydroxypropanoic·acid | 1 | (2R)-2-Amino-3-hydroxypropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.1662····0.3165···-0.7199·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1662····0.3165···-0.7199·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2406···-0.0400···-0.1996·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.2406···-0.0400···-0.1996·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6247···-1.2345····0.5939·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6247···-1.2345····0.5939·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.4075···-1.0079····1.1701·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.4075···-1.0079····1.1701·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1402···-1.5133····1.1730·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1402···-1.5133····1.1730·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3S)-2-Amino-3-hydroxybutanoic·acid | 1 | (2R,3S)-2-Amino-3-hydroxybutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8046···-0.5216····1.1434·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8046···-0.5216····1.1434·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6943····0.1938····0.6635·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.6943····0.1938····0.6635·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0994····1.5875····0.1845·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0994····1.5875····0.1845·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0612···-0.5619···-0.4711·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0612···-0.5619···-0.4711·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1404···-2.0152···-0.2009·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1404···-2.0152···-0.2009·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-(1H-indol-3-yl)propanoic·acid | 1 | (2R)-2-Amino-3-(1H-indol-3-yl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·27·28··0··0··1··0··0··0··0··0999·V2000 | 3 | ·27·28··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.4607···-0.9134···-0.9499·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4607···-0.9134···-0.9499·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1422···-0.7973···-1.6226·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····1.1422···-0.7973···-1.6226·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2714···-1.3367···-3.0486·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2714···-1.3367···-3.0486·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.3102···-0.9926···-3.8400·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.3102···-0.9926···-3.8400·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5018···-2.0619···-3.6435·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5018···-2.0619···-3.6435·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-(4-hydroxyphenyl)propanoic·acid | 1 | (2R)-2-Amino-3-(4-hydroxyphenyl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·24··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·24··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.9996···-0.8520···-1.1613·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9996···-0.8520···-1.1613·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5360···-0.8627···-0.7400·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····1.5360···-0.8627···-0.7400·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1172····0.5725···-0.3737·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1172····0.5725···-0.3737·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8362····0.9896····0.3596·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8362····0.9896····0.3596·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1776····1.2336···-1.2630·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1776····1.2336···-1.2630·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-methylbutanoic·acid | 1 | (2R)-2-Amino-3-methylbutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.3750····0.3158···-0.8848·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3750····0.3158···-0.8848·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5909···-0.4016···-0.5296·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.5909···-0.4016···-0.5296·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2976···-1.6282···-0.0889·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2976···-1.6282···-0.0889·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0122···-1.3807····0.5629·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0122···-1.3807····0.5629·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6569···-2.2595····0.3452·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6569···-2.2595····0.3452·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (S)-2-Amino-3-(4-nitrophenyl)propanoic·acid | 1 | (S)-2-Amino-3-(4-nitrophenyl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·25·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·25·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.5177···-0.7268····0.1667·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5177···-0.7268····0.1667·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6681···-2.0918···-0.0424·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6681···-2.0918···-0.0424·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5628···-2.9429····0.0696·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5628···-2.9429····0.0696·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6924···-2.4111····0.3906·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6924···-2.4111····0.3906·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8341···-1.0463····0.5961·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8341···-1.0463····0.5961·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Aminopropanoic·acid | 1 | (2S)-2-Aminopropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·12··0··0··1··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.0243···-0.2947····1.1111·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0243···-0.2947····1.1111·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6374···-0.3449····0.1925·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6374···-0.3449····0.1925·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.9612····0.4308···-0.3469·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.9612····0.4308···-0.3469·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1575···-0.3232····0.2919·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ····0.1575···-0.3232····0.2919·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1277···-1.2452····0.8595·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1277···-1.2452····0.8595·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R)-2-Amino-3-methylpentanoic·acid | 1 | (2S,3R)-2-Amino-3-methylpentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.3704····0.2036···-0.1560·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3704····0.2036···-0.1560·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1238···-0.6709···-0.0993·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.1238···-0.6709···-0.0993·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1356····0.2259···-0.1513·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1356····0.2259···-0.1513·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3725···-0.6002···-0.5198·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3725···-0.6002···-0.5198·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.5449····0.2958···-0.8573·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.5449····0.2958···-0.8573·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-5-(diaminomethylideneamino)pentanoic·acid | 1 | (2S)-2-Amino-5-(diaminomethylideneamino)pentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.1546···-2.9876···-0.9867·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1546···-2.9876···-0.9867·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6306···-1.6150···-1.2818·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.6306···-1.6150···-1.2818·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.1550···-1.6431···-1.2914·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.1550···-1.6431···-1.2914·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.9204···-1.9739···-0.4046·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.9204···-1.9739···-0.4046·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.7239···-1.2262···-2.4449·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.7239···-1.2262···-2.4449·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-carbamoylpropanoic·acid | 1 | (2S)-2-Amino-3-carbamoylpropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.7197···-0.9249····0.2173·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7197···-0.9249····0.2173·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8110···-0.7107···-0.5626·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8110···-0.7107···-0.5626·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1675···-0.4749···-1.8459·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1675···-0.4749···-1.8459·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3099···-0.6466···-0.2965·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ····0.3099···-0.6466···-0.2965·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1127···-1.9587····0.2445·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1127···-1.9587····0.2445·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Aminobutanedioic·acid | 1 | (2S)-2-Aminobutanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.5287···-1.2865····0.8318·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.5287···-1.2865····0.8318·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1393···-0.4940···-0.2270·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.1393···-0.4940···-0.2270·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6219···-0.8441···-0.3598·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6219···-0.8441···-0.3598·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8653···-2.0060···-1.0081·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8653···-2.0060···-1.0081·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.6012···-0.2457····0.0434·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.6012···-0.2457····0.0434·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-Amino-3-sulfanylpropanoic·acid | 1 | (2R)-2-Amino-3-sulfanylpropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.3293···-1.0929····0.8173·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.3293···-1.0929····0.8173·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0416···-0.3832····0.0326·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.0416···-0.3832····0.0326·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4410···-0.7711···-0.2587·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4410···-0.7711···-0.2587·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8111···-0.2074···-0.9957·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8111···-0.2074···-0.9957·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4741···-1.7320···-0.5242·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4741···-1.7320···-0.5242·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Aminopentanedioic·acid | 1 | (2S)-2-Aminopentanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.2857···-2.0687···-0.1363·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2857···-2.0687···-0.1363·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5731···-0.7202···-0.7010·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.5731···-0.7202···-0.7010·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1451····0.3876····0.2695·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1451····0.3876····0.2695·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.4601····0.1419····1.3045·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.4601····0.1419····1.3045·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6800····1.3244····0.0107·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6800····1.3244····0.0107·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-4-carbamoylbutanoic·acid | 1 | (2S)-2-Amino-4-carbamoylbutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.5093···-1.2396···-0.5315·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ····0.5093···-1.2396···-0.5315·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9425···-1.3340···-0.1631·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9425···-1.3340···-0.1631·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0881····0.1750···-0.4602·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0881····0.1750···-0.4602·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3286····0.6134····0.9751·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3286····0.6134····0.9751·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9853····1.9768····1.0600·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9853····1.9768····1.0600·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-(3H-imidazol-4-yl)propanoic·acid | 1 | (2S)-2-Amino-3-(3H-imidazol-4-yl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.4888···-1.7961···-0.7976·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4888···-1.7961···-0.7976·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8739···-0.3737···-0.9397·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.8739···-0.3737···-0.9397·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3693···-0.2916···-1.2260·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3693···-0.2916···-1.2260·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.1918···-0.7892···-0.2718·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.1918···-0.7892···-0.2718·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.9171····0.1842···-2.2018·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.9171····0.1842···-2.2018·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3S)-2-Amino-3-methylpentanoic·acid | 1 | (2S,3S)-2-Amino-3-methylpentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.3147····0.1585····0.3837·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3147····0.1585····0.3837·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0507···-0.6715····0.1943·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.0507···-0.6715····0.1943·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1767····0.2554····0.0159·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1767····0.2554····0.0159·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4473···-0.5783···-0.1844·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4473···-0.5783···-0.1844·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.7012····0.2210····0.0902·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.7012····0.2210····0.0902·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-4-methylpentanoic·acid | 1 | (2S)-2-Amino-4-methylpentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.4933···-1.5633···-0.2822·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4933···-1.5633···-0.2822·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6727···-0.6586···-0.9307·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.6727···-0.6586···-0.9307·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1380···-0.4346···-0.9497·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1380···-0.4346···-0.9497·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.4552···-0.2733···-0.0168·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.4552···-0.2733···-0.0168·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.3607····0.3567···-1.5172·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.3607····0.3567···-1.5172·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2,6-Diaminohexanoic·acid | 1 | (2S)-2,6-Diaminohexanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.6901···-2.2518···-0.0992·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6901···-2.2518···-0.0992·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4672···-1.1131···-1.0195·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.4672···-1.1131···-1.0195·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7527···-0.6528···-1.7034·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7527···-0.6528···-1.7034·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.5889···-0.0275···-2.8902·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.5889···-0.0275···-2.8902·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8486····0.0836···-0.2835·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8486····0.0836···-0.2835·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-4-methylsulfanylbutanoic·acid | 1 | (2S)-2-Amino-4-methylsulfanylbutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.9849···-0.7447···-0.7111·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ····0.9849···-0.7447···-0.7111·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4054···-0.3273···-0.7365·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4054···-0.3273···-0.7365·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0911····0.3753···-0.1576·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0911····0.3753···-0.1576·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3447····0.6127····1.3198·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3447····0.6127····1.3198·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6619····1.9483····2.0344·S···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6619····1.9483····2.0344·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-phenylpropanoic·acid | 1 | (2S)-2-Amino-3-phenylpropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.0491···-2.0557···-0.1423·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0491···-2.0557···-0.1423·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4642···-0.6924···-0.5480·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····1.4642···-0.6924···-0.5480·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9722····0.4308····0.3819·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9722····0.4308····0.3819·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5172····0.5482····0.3558·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5172····0.5482····0.3558·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1568····1.0801···-0.7661·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1568····1.0801···-0.7661·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-Pyrrolidine-2-carboxylic·acid | 1 | (2S)-Pyrrolidine-2-carboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·17··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.1310···-1.0765····1.6357·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1310···-1.0765····1.6357·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1573···-0.6390····0.6082·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1573···-0.6390····0.6082·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2040···-1.3853···-0.2044·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2040···-1.3853···-0.2044·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1519···-1.7831···-1.3546·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1519···-1.7831···-1.3546·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3585···-1.6418····0.4525·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3585···-1.6418····0.4525·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-hydroxypropanoic·acid | 1 | (2S)-2-Amino-3-hydroxypropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.0401···-1.1597····1.0041·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0401···-1.1597····1.0041·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2929···-0.3650····0.2881·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.2929···-0.3650····0.2881·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7720···-0.4385····0.2254·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7720···-0.4385····0.2254·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0502···-1.3420···-0.0917·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0502···-1.3420···-0.0917·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1285····0.2593···-0.3934·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1285····0.2593···-0.3934·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R)-2-Amino-3-hydroxybutanoic·acid | 1 | (2S,3R)-2-Amino-3-hydroxybutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.2317····0.0594···-2.0686·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2317····0.0594···-2.0686·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2696···-0.5636···-0.6752·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2696···-0.5636···-0.6752·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0303····0.5211····0.4176·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0303····0.5211····0.4176·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3509····1.0516····0.3693·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3509····1.0516····0.3693·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5981···-1.6627···-0.5500·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5981···-1.6627···-0.5500·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-(1H-indol-3-yl)propanoic·acid | 1 | (2S)-2-Amino-3-(1H-indol-3-yl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·27·28··0··0··1··0··0··0··0··0999·V2000 | 3 | ·27·28··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-1.2761····1.1145···-1.7676·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.2761····1.1145···-1.7676·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1814····1.0854···-2.0341·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.1814····1.0854···-2.0341·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3863····0.9241···-3.5348·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3863····0.9241···-3.5348·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0023····0.0374···-4.2729·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0023····0.0374···-4.2729·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1196····1.8994···-4.1188·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1196····1.8994···-4.1188·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-(4-hydroxyphenyl)propanoic·acid | 1 | (2S)-2-Amino-3-(4-hydroxyphenyl)propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·24··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·24··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.1707···-2.1798····0.2280·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1707···-2.1798····0.2280·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4908···-0.9837···-0.5822·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.4908···-0.9837···-0.5822·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.9459···-0.9623···-1.0456·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.9459···-0.9623···-1.0456·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.9148···-1.4973···-0.5363·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.9148···-1.4973···-0.5363·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.1851···-0.2638···-2.1775·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.1851···-0.2638···-2.1775·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Amino-3-methylbutanoic·acid | 1 | (2S)-2-Amino-3-methylbutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.1098···-0.8050···-0.2167·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ····0.1098···-0.8050···-0.2167·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3894···-1.5532···-0.2573·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3894···-1.5532···-0.2573·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2208····0.6568····0.2775·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2208····0.6568····0.2775·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1531····1.3088····0.3087·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1531····1.3088····0.3087·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8408····0.7212····1.6653·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8408····0.7212····1.6653·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Aminoacetic·acid | 1 | 2-Aminoacetic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1068···-1.0521····1.1509·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1068···-1.0521····1.1509·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0877···-0.0798····0.6477·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0877···-0.0798····0.6477·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2870····0.7082····1.3331·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2870····0.7082····1.3331·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5185····0.1919····0.3951·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5185····0.1919····0.3951·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0168····0.1266····1.2568·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0168····0.1266····1.2568·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloro-2-ethenylbenzene | 1 | 1-Chloro-2-ethenylbenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1288····0.2445····0.2973·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1288····0.2445····0.2973·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.1376···-0.7282···-0.6946·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.1376···-0.7282···-0.6946·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9358···-1.2067···-1.2089·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9358···-1.2067···-1.2089·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2707···-0.7133···-0.7320·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2707···-0.7133···-0.7320·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3016····0.2666····0.2668·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3016····0.2666····0.2668·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloro-2-methoxybenzene | 1 | 1-Chloro-2-methoxybenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5030····0.0962····0.1142·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5030····0.0962····0.1142·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8597···-1.1816···-0.3043·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8597···-1.1816···-0.3043·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8761···-2.0930···-0.6727·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8761···-2.0930···-0.6727·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4646···-1.7286···-0.6236·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4646···-1.7286···-0.6236·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8393···-0.4556···-0.2076·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8393···-0.4556···-0.2076·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloro-3-methoxybenzene | 1 | 1-Chloro-3-methoxybenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9082···-0.0535····0.0635·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9082···-0.0535····0.0635·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1702···-1.3719···-0.3026·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1702···-1.3719···-0.3026·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1486···-2.2478···-0.6506·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1486···-2.2478···-0.6506·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1693···-1.7972···-0.6330·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1693···-1.7972···-0.6330·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4651···-0.4907···-0.2730·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4651···-0.4907···-0.2730·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloro-4-methoxybenzene | 1 | 1-Chloro-4-methoxybenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9848····0.9002····0.3227·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9848····0.9002····0.3227·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2540···-0.4577····0.1521·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2540···-0.4577····0.1521·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2277···-1.3669···-0.0790·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2277···-1.3669···-0.0790·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0890···-0.9240···-0.1424·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0890···-0.9240···-0.1424·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3620····0.4374····0.0286·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3620····0.4374····0.0286·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Phenylbutan-1-one | 1 | 1-Phenylbutan-1-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·23·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2889····0.1778···-0.3932·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2889····0.1778···-0.3932·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6734····0.0684···-0.3560·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6734····0.0684···-0.3560·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.2751···-1.1855···-0.4040·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.2751···-1.1855···-0.4040·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.4906···-2.3300···-0.4957·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.4906···-2.3300···-0.4957·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1042···-2.2252···-0.5417·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1042···-2.2252···-0.5417·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-1,2-Benzodiazepine | 1 | 1H-1,2-Benzodiazepine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8708····0.0023···-0.0256·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8708····0.0023···-0.0256·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2472···-1.3209···-0.2096·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2472···-1.3209···-0.2096·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2875···-2.3268···-0.1726·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2875···-2.3268···-0.1726·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0469···-2.0080····0.0389·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0469···-2.0080····0.0389·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4343···-0.6742····0.2231·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4343···-0.6742····0.2231·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-1,4-Benzodiazepine | 1 | 1H-1,4-Benzodiazepine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9784····0.1783····0.0271·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9784····0.1783····0.0271·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3781···-1.1408···-0.1461·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3781···-1.1408···-0.1461·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4347···-2.1608···-0.1051·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4347···-2.1608···-0.1051·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0934···-1.8634····0.0983·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0934···-1.8634····0.0983·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3186···-0.5349····0.2693·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3186···-0.5349····0.2693·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1S,2R)-1,2-Diphenylethane-1,2-diol | 1 | (1S,2R)-1,2-Diphenylethane-1,2-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·30·31··0··0··1··0··0··0··0··0999·V2000 | 3 | ·30·31··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8187····2.9624····1.0897·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8187····2.9624····1.0897·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6104····2.7638···-0.0372·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6104····2.7638···-0.0372·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1100····2.0432···-1.1148·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1100····2.0432···-1.1148·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8219····1.5174···-1.0713·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8219····1.5174···-1.0713·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0236····1.7173····0.0543·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0236····1.7173····0.0543·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,2-Xylene | 1 | 1,2-Xylene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6831···-0.2810····0.0126·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6831···-0.2810····0.0126·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4117···-1.6500····0.0492·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4117···-1.6500····0.0492·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8984···-2.1119····0.0537·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8984···-2.1119····0.0537·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9531···-1.2066····0.0216·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9531···-1.2066····0.0216·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6940····0.1578···-0.0148·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6940····0.1578···-0.0148·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3-Xylene | 1 | 1,3-Xylene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7707····0.2781····0.0542·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7707····0.2781····0.0542·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5327···-1.0976····0.0441·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5327···-1.0976····0.0441·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7761···-1.5704···-0.0452·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7761···-1.5704···-0.0452·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8365···-0.6734···-0.1227·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8365···-0.6734···-0.1227·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5988····0.6947···-0.1115·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5988····0.6947···-0.1115·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3,5-Trichloro-2-methoxybenzene | 1 | 1,3,5-Trichloro-2-methoxybenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2156···-0.2730···-0.2876·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2156···-0.2730···-0.2876·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1403···-1.6663···-0.3657·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1403···-1.6663···-0.3657·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1095···-2.2842···-0.4518·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1095···-2.2842···-0.4518·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2851···-1.5300···-0.4605·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2851···-1.5300···-0.4605·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2096···-0.1366···-0.3826·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2096···-0.1366···-0.3826·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3,5-Trimethylbenzene | 1 | 1,3,5-Trimethylbenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4319····1.3270···-0.0547·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4319····1.3270···-0.0547·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9318····1.0355···-0.0317·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9318····1.0355···-0.0317·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3662···-0.2887····0.0222·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3662···-0.2887····0.0222·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4314···-1.3235····0.0481·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4314···-1.3235····0.0481·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9335···-1.0379····0.0214·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9335···-1.0379····0.0214·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,4-Xylene | 1 | 1,4-Xylene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3109····0.4641····0.0001·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3109····0.4641····0.0001·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0583···-0.9008····0.0489·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0583···-0.9008····0.0489·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2544···-1.3749····0.0501·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2544···-1.3749····0.0501·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3108···-0.4642····0.0001·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3108···-0.4642····0.0001·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0582····0.9008···-0.0487·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0582····0.9008···-0.0487·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Bromophenol | 1 | 2-Bromophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2427····1.6660····0.0636·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2427····1.6660····0.0636·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0584····1.1647····0.0493·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0584····1.1647····0.0493·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2291···-0.2012···-0.0030·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2291···-0.2012···-0.0030·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1583···-1.0898···-0.0415·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1583···-1.0898···-0.0415·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1482···-0.5833···-0.0272·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1482···-0.5833···-0.0272·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Chloro-4-nitroaniline | 1 | 2-Chloro-4-nitroaniline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2614····0.5420····0.0677·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2614····0.5420····0.0677·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0767···-0.8331····0.0816·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0767···-0.8331····0.0816·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2180···-1.3624····0.0361·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2180···-1.3624····0.0361·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3203···-0.4964···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3203···-0.4964···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1611····1.4184····0.0113·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1611····1.4184····0.0113·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Chloro-5-methylphenol | 1 | 2-Chloro-5-methylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7800····0.4120····0.1085·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7800····0.4120····0.1085·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0594···-0.9505···-0.0447·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0594···-0.9505···-0.0447·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0285···-1.8664···-0.2355·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0285···-1.8664···-0.2355·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3029···-1.4423···-0.2773·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3029···-1.4423···-0.2773·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5871···-0.0710···-0.1232·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5871···-0.0710···-0.1232·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Chlorophenol | 1 | 2-Chlorophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2430····1.6504····0.0629·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2430····1.6504····0.0629·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0565····1.1567····0.0488·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0565····1.1567····0.0488·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2800···-0.2165···-0.0034·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2800···-0.2165···-0.0034·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1874···-1.0972···-0.0417·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1874···-1.0972···-0.0417·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1217···-0.5971···-0.0275·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1217···-0.5971···-0.0275·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Hydroxybenzaldehyde | 1 | 2-Hydroxybenzaldehyde |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0830····1.0397···-0.0713·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0830····1.0397···-0.0713·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4800····0.8546···-0.0423·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4800····0.8546···-0.0423·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.9904···-0.4264····0.0536·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.9904···-0.4264····0.0536·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1371···-1.5328····0.1212·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1371···-1.5328····0.1212·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2339···-1.3553····0.0923·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2339···-1.3553····0.0923·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Phenylacetic·acid | 1 | 2-Phenylacetic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7829····1.1489···-0.3319·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7829····1.1489···-0.3319·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.0622····0.7819···-0.7336·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.0622····0.7819···-0.7336·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.5507···-0.4864···-0.4379·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.5507···-0.4864···-0.4379·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.7573···-1.3902····0.2609·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.7573···-1.3902····0.2609·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.4772···-1.0285····0.6650·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.4772···-1.0285····0.6650·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Phenylethanol | 1 | 2-Phenylethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1214····1.0428····0.6575·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1214····1.0428····0.6575·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7580····1.1807····0.4241·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7580····1.1807····0.4241·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0681····0.2035···-0.2952·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0681····0.2035···-0.2952·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7562···-0.9110···-0.7774·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7562···-0.9110···-0.7774·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1196···-1.0453···-0.5416·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1196···-1.0453···-0.5416·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Pyridin-2-ylpyridine | 1 | 2-Pyridin-2-ylpyridine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9604····0.2022····0.4147·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9604····0.2022····0.4147·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.3308···-1.0885····0.0306·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.3308···-1.0885····0.0306·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3418···-1.9735···-0.3803·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3418···-1.9735···-0.3803·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0124···-1.5598···-0.4006·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0124···-1.5598···-0.4006·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6936···-0.2536···-0.0052·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6936···-0.2536···-0.0052·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2,2-Dimethyl-3H-benzofuran-7-yl)·N-methylcarbamate | 1 | (2,2-Dimethyl-3H-benzofuran-7-yl)·N-methylcarbamate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·31·32··0··0··0··0··0··0··0··0999·V2000 | 3 | ·31·32··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6597····3.4318···-0.8347·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6597····3.4318···-0.8347·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8432····2.0304···-0.4286·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8432····2.0304···-0.4286·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.2119····1.7848····0.9261·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.2119····1.7848····0.9261·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.6909····2.5887····1.7028·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.6909····2.5887····1.7028·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1604····0.5452····1.5157·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1604····0.5452····1.5157·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3-Dimethylphenol | 1 | 2,3-Dimethylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.5185····0.3693···-0.0185·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.5185····0.3693···-0.0185·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8795····0.2664····0.0317·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8795····0.2664····0.0317·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4931···-0.9880····0.0697·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4931···-0.9880····0.0697·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7326···-2.1491····0.0565·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7326···-2.1491····0.0565·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6521···-2.0758···-0.0002·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6521···-2.0758···-0.0002·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3,4,5,6-Pentachlorophenol | 1 | 2,3,4,5,6-Pentachlorophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1333····0.7581····0.0259·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1333····0.7581····0.0259·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4341···-0.6014···-0.0588·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4341···-0.6014···-0.0588·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4118···-1.5526···-0.0978·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4118···-1.5526···-0.0978·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9215···-1.1455···-0.0521·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9215···-1.1455···-0.0521·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2379····0.2105····0.0326·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2379····0.2105····0.0326·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,4-Diaminotoluene | 1 | 2,4-Diaminotoluene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8220····1.1220····0.1328·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8220····1.1220····0.1328·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5422····0.8051····0.0967·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5422····0.8051····0.0967·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.9541···-0.5323···-0.0606·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.9541···-0.5323···-0.0606·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0183···-1.5255···-0.1821·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0183···-1.5255···-0.1821·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3706···-1.2216···-0.1521·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3706···-1.2216···-0.1521·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,4-Dimethylphenol | 1 | 2,4-Dimethylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4287····0.8762···-0.0617·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4287····0.8762···-0.0617·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9397····0.6204···-0.0069·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9397····0.6204···-0.0069·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3680···-0.7183····0.0744·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3680···-0.7183····0.0744·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4408···-1.7680····0.0977·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4408···-1.7680····0.0977·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9169···-1.4841····0.0413·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9169···-1.4841····0.0413·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,4,6-Trichlorophenol | 1 | 2,4,6-Trichlorophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9280···-0.8100···-0.0921·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9280···-0.8100···-0.0921·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2743···-1.4721····0.1330·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2743···-1.4721····0.1330·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4445···-0.7306····0.2668·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4445···-0.7306····0.2668·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4317····0.6601····0.1783·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4317····0.6601····0.1783·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2302····1.3235···-0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2302····1.3235···-0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,4,6-Trimethylaniline | 1 | 2,4,6-Trimethylaniline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·23·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3928····1.0562····0.0954·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3928····1.0562····0.0954·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2889···-0.0265···-0.0107·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2889···-0.0265···-0.0107·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7908···-1.3241···-0.1073·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7908···-1.3241···-0.1073·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5806···-1.5680···-0.0984·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5806···-1.5680···-0.0984·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4640···-0.4963····0.0081·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4640···-0.4963····0.0081·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,4,6-Trinitrotoluene | 1 | 2,4,6-Trinitrotoluene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0583···-2.4401····0.0952·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0583···-2.4401····0.0952·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0230···-0.9556····0.0300·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0230···-0.9556····0.0300·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1958···-0.2596···-0.0607·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1958···-0.2596···-0.0607·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2345····1.1351···-0.0821·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2345····1.1351···-0.0821·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.2043····1.6614···-0.1312·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.2043····1.6614···-0.1312·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,5-Dimethylphenol | 1 | 2,5-Dimethylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5937····1.3912···-0.0236·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5937····1.3912···-0.0236·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.7759····1.1312···-0.0199·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.7759····1.1312···-0.0199·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1968···-0.2119····0.0099·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1968···-0.2119····0.0099·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2681···-1.2596····0.0343·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2681···-1.2596····0.0343·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0958···-0.9718····0.0272·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0958···-0.9718····0.0272·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,6-Diaminotoluene | 1 | 2,6-Diaminotoluene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2603····1.5367····0.0738·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2603····1.5367····0.0738·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1016····1.2136···-0.0041·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1016····1.2136···-0.0041·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5176···-0.1321···-0.0358·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5176···-0.1321···-0.0358·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.4645···-1.1384····0.0370·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.4645···-1.1384····0.0370·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.8250···-0.8029····0.1044·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.8250···-0.8029····0.1044·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,6-Dimethylphenol | 1 | 2,6-Dimethylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0990····1.5195···-0.0264·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0990····1.5195···-0.0264·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2653····1.2380···-0.0095·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2653····1.2380···-0.0095·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6778···-0.1094····0.0069·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6778···-0.1094····0.0069·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2650···-1.1545····0.0075·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2650···-1.1545····0.0075·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.6222···-0.8323···-0.0115·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.6222···-0.8323···-0.0115·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Bromophenol | 1 | 2-Bromophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2486····1.6092····0.0613·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2486····1.6092····0.0613·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0231····1.0695····0.0454·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0231····1.0695····0.0454·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2924···-0.2808···-0.0058·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2924···-0.2808···-0.0058·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1875···-1.1467···-0.0437·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1875···-1.1467···-0.0437·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1218···-0.6415···-0.0293·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1218···-0.6415···-0.0293·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Chlorophenol | 1 | 3-Chlorophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2385····1.6111····0.0614·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2385····1.6111····0.0614·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0576····1.0982····0.0466·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0576····1.0982····0.0466·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2970···-0.2699···-0.0054·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2970···-0.2699···-0.0054·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1950···-1.1354···-0.0432·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1950···-1.1354···-0.0432·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1154···-0.6371···-0.0290·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1154···-0.6371···-0.0290·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Pyridin-3-ylpyridine | 1 | 3-Pyridin-3-ylpyridine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.0229····0.1761····0.4194·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.0229····0.1761····0.4194·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.3198···-1.0843····0.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.3198···-1.0843····0.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3249···-1.9677···-0.3953·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3249···-1.9677···-0.3953·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0022···-1.5425···-0.4095·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0022···-1.5425···-0.4095·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6907···-0.2404···-0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6907···-0.2404···-0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3,4-Dimethylphenol | 1 | 3,4-Dimethylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0911····0.7867···-0.0198·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0911····0.7867···-0.0198·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.4564····0.5077···-0.0135·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.4564····0.5077···-0.0135·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.8894···-0.8232····0.0201·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.8894···-0.8232····0.0201·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9687···-1.8772····0.0478·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9687···-1.8772····0.0478·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3883···-1.5841····0.0411·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3883···-1.5841····0.0411·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3,5-Dimethylphenol | 1 | 3,5-Dimethylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0627····1.2908···-0.0527·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0627····1.2908···-0.0527·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.3012····1.0097···-0.0183·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.3012····1.0097···-0.0183·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.7180···-0.3260····0.0444·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.7180···-0.3260····0.0444·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7912···-1.3746····0.0709·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7912···-1.3746····0.0709·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5709···-1.0769····0.0331·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5709···-1.0769····0.0331·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Bromo-5-methyl-2-propan-2-yl-phenol | 1 | 4-Bromo-5-methyl-2-propan-2-yl-phenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·25·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0922····0.5221···-0.1010·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0922····0.5221···-0.1010·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1281····0.1878···-0.7243·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1281····0.1878···-0.7243·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6638···-1.1096···-0.6519·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6638···-1.1096···-0.6519·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9819···-2.1003····0.0501·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9819···-2.1003····0.0501·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2148···-1.7470····0.6533·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2148···-1.7470····0.6533·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Bromophenol | 1 | 4-Bromophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1805····1.5355····0.0587·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1805····1.5355····0.0587·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1235····1.0768····0.0461·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1235····1.0768····0.0461·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3417···-0.2945···-0.0062·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3417···-0.2945···-0.0062·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2340···-1.1579···-0.0439·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2340···-1.1579···-0.0439·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0803···-0.6655···-0.0300·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0803···-0.6655···-0.0300·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Chloro-2-methylphenol | 1 | 4-Chloro-2-methylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3093····0.2151···-0.0595·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3093····0.2151···-0.0595·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5752···-1.1269···-0.3075·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5752···-1.1269···-0.3075·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5459···-2.0626···-0.3909·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5459···-2.0626···-0.3909·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7673···-1.6511···-0.2245·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7673···-1.6511···-0.2245·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0424···-0.2972····0.0259·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0424···-0.2972····0.0259·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Chloro-3-methylphenol | 1 | 4-Chloro-3-methylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7117····0.4158····0.0958·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7117····0.4158····0.0958·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9877···-0.9284···-0.1707·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9877···-0.9284···-0.1707·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0382···-1.8500···-0.3739·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0382···-1.8500···-0.3739·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3619···-1.4417···-0.3138·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3619···-1.4417···-0.3138·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6444···-0.0937···-0.0465·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6444···-0.0937···-0.0465·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Chloroaniline | 1 | 4-Chloroaniline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4607····0.7767····0.1353·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4607····0.7767····0.1353·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7259···-0.5832···-0.0048·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7259···-0.5832···-0.0048·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6886···-1.5055···-0.1170·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6886···-1.5055···-0.1170·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6275···-1.0670···-0.0894·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6275···-1.0670···-0.0894·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9064····0.3006····0.0546·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9064····0.3006····0.0546·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Chlorophenol | 1 | 4-Chlorophenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1875····1.5797····0.0604·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1875····1.5797····0.0604·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1165····1.0862····0.0464·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1165····1.0862····0.0464·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3357···-0.2825···-0.0057·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3357···-0.2825···-0.0057·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2329···-1.1493···-0.0436·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2329···-1.1493···-0.0436·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0778···-0.6525···-0.0295·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0778···-0.6525···-0.0295·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Dimethylaminobenzaldehyde | 1 | 4-Dimethylaminobenzaldehyde |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·22·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.3521····0.7170····0.6755·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.3521····0.7170····0.6755·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.7261····0.5252····0.7520·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.7261····0.5252····0.7520·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.3379···-0.4789····0.0003·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.3379···-0.4789····0.0003·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.5627···-1.2914···-0.8304·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.5627···-1.2914···-0.8304·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1885···-1.1059···-0.9127·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1885···-1.1059···-0.9127·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Methoxybenzaldehyde | 1 | 4-Methoxybenzaldehyde |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6221····0.9121····0.0883·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6221····0.9121····0.0883·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7858···-0.4723···-0.0242·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7858···-0.4723···-0.0242·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6619···-1.2959···-0.1012·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6619···-1.2959···-0.1012·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6174···-0.7566···-0.0672·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6174···-0.7566···-0.0672·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7705····0.6305····0.0459·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7705····0.6305····0.0459·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Methylbenzoic·acid | 1 | 4-Methylbenzoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2862···-0.7578····0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2862···-0.7578····0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0557···-1.4008····0.0164·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0557···-1.4008····0.0164·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1263···-0.6535····0.0192·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1263···-0.6535····0.0192·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0619····0.7423····0.0073·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0619····0.7423····0.0073·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1719····1.3804···-0.0091·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1719····1.3804···-0.0091·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Octylphenol | 1 | 4-Octylphenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·37·37··0··0··0··0··0··0··0··0999·V2000 | 3 | ·37·37··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-2.7728····2.6694····1.6488·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-2.7728····2.6694····1.6488·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.6286····1.2892····1.8118·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.6286····1.2892····1.8118·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.7630····0.4806····1.8799·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.7630····0.4806····1.8799·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-5.0335····1.0352····1.7894·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-5.0335····1.0352····1.7894·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-5.1638····2.4202····1.6274·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-5.1638····2.4202····1.6274·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Pyridin-4-ylpyridine | 1 | 4-Pyridin-4-ylpyridine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.0398····0.1780····0.4228·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.0398····0.1780····0.4228·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.3551···-1.0806····0.0395·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.3551···-1.0806····0.0395·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3729···-1.9212···-0.3590·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3729···-1.9212···-0.3590·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0378···-1.5235···-0.3866·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0378···-1.5235···-0.3866·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6985···-0.2250····0.0083·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6985···-0.2250····0.0083·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-[Bis(4-dimethylaminophenyl)methylene]-2,5-cyclohexadien-1-iminium | 1 | 4-[Bis(4-dimethylaminophenyl)methylene]-2,5-cyclohexadien-1-iminium |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·52·54··0··0··0··0··0··0··0··0999·V2000 | 3 | ·52·54··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4302···-1.7376···-1.0750·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4302···-1.7376···-1.0750·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.2374···-2.8462···-1.2107·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.2374···-2.8462···-1.2107·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.9645···-4.0167···-0.4684·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.9645···-4.0167···-0.4684·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8666···-4.0303····0.4204·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8666···-4.0303····0.4204·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0523···-2.9240····0.5295·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0523···-2.9240····0.5295·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 5-Chloro-2-(2,4-dichlorophenoxy)phenol | 1 | 5-Chloro-2-(2,4-dichlorophenoxy)phenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.1776···-1.1939····1.0424·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.1776···-1.1939····1.0424·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.4902···-1.6455····1.0461·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.4902···-1.6455····1.0461·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.5384···-0.7268····0.9967·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.5384···-0.7268····0.9967·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.2943····0.6423····0.9414·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.2943····0.6423····0.9414·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9787····1.0984····0.9316·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9787····1.0984····0.9316·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | 1 | 5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·30·32··0··0··0··0··0··0··0··0999·V2000 | 3 | ·30·32··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1026···-1.3235···-0.7370·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1026···-1.3235···-0.7370·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4850···-2.6535···-0.6555·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4850···-2.6535···-0.6555·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6229···-3.5914···-0.0912·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6229···-3.5914···-0.0912·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6329···-3.2041····0.3463·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6329···-3.2041····0.3463·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0401···-1.8627····0.2345·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0401···-1.8627····0.2345·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | [(E)-2-Chloroethenyl]benzene | 1 | [(E)-2-Chloroethenyl]benzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2526····1.3935···-0.2568·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2526····1.3935···-0.2568·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4552····0.0506····0.0789·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4552····0.0506····0.0789·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6297···-0.8320····0.0602·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6297···-0.8320····0.0602·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8959···-0.3802···-0.2878·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8959···-0.3802···-0.2878·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0908····0.9564···-0.6208·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0908····0.9564···-0.6208·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | [(E)-2-Phenylethenyl]benzene | 1 | [(E)-2-Phenylethenyl]benzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·26·27··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·27··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1196···-0.6595···-0.0025·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1196···-0.6595···-0.0025·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1186····0.6614···-0.0002·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1186····0.6614···-0.0002·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4612····1.2268···-0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4612····1.2268···-0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.4617···-1.2258····0.0010·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.4617···-1.2258····0.0010·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6281····2.6157····0.0313·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6281····2.6157····0.0313·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N,N-Dimethylaniline | 1 | N,N-Dimethylaniline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1597····0.8228····0.3167·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1597····0.8228····0.3167·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4252····0.2942····0.5314·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4252····0.2942····0.5314·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.6105···-1.0814····0.6118·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.6105···-1.0814····0.6118·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5171···-1.9298····0.4799·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5171···-1.9298····0.4799·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2470···-1.4131····0.2640·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2470···-1.4131····0.2640·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Aniline | 1 | Aniline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5251···-0.0943····2.5454·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5251···-0.0943····2.5454·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9621···-0.0477····1.6081·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9621···-0.0477····1.6081·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4251···-0.1474····1.6228·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4251···-0.1474····1.6228·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9532···-0.2727····2.5738·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9532···-0.2727····2.5738·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1474···-0.0887····0.4382·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1474···-0.0887····0.4382·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Anisole | 1 | Anisole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7657····1.3376···-0.0352·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7657····1.3376···-0.0352·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.0607····0.8409···-0.0245·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.0607····0.8409···-0.0245·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.2904···-0.5328····0.0066·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.2904···-0.5328····0.0066·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2184···-1.4154····0.0268·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2184···-1.4154····0.0268·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0898···-0.9415····0.0167·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0898···-0.9415····0.0167·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzaldehyde | 1 | Benzaldehyde |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0120····1.2282···-0.0066·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0120····1.2282···-0.0066·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3666····1.0429···-0.0101·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3666····1.0429···-0.0101·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8984···-0.2419···-0.0049·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8984···-0.2419···-0.0049·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0509···-1.3463····0.0038·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0509···-1.3463····0.0038·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3264···-1.1659····0.0074·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3264···-1.1659····0.0074·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzamide | 1 | Benzamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3720····1.0472····1.0322·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3720····1.0472····1.0322·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.1960····0.7912···-0.0584·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.1960····0.7912···-0.0584·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6945····0.1482···-1.1846·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6945····0.1482···-1.1846·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3589···-0.2417···-1.2292·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3589···-0.2417···-1.2292·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4633····0.0235···-0.1344·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4633····0.0235···-0.1344·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene-1,2-diamine | 1 | Benzene-1,2-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2651····0.8542····0.3507·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2651····0.8542····0.3507·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1142····0.8545····0.1056·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1142····0.8545····0.1056·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7660···-0.3655···-0.1814·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7660···-0.3655···-0.1814·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0154···-1.5466···-0.2431·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0154···-1.5466···-0.2431·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3522···-1.5255···-0.0076·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3522···-1.5255···-0.0076·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene-1,2-diol | 1 | Benzene-1,2-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1953····1.2190···-0.1042·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1953····1.2190···-0.1042·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7084···-0.0613····0.0543·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7084···-0.0613····0.0543·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8549···-1.1556····0.1540·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8549···-1.1556····0.1540·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5295···-0.9681····0.0946·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5295···-0.9681····0.0946·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0528····0.3372···-0.0671·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0528····0.3372···-0.0671·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene-1,3-diamine | 1 | Benzene-1,3-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8868····0.8268····0.2708·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8868····0.8268····0.2708·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5116····0.8155····0.2061·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5116····0.8155····0.2061·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1792···-0.3846···-0.0646·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1792···-0.3846···-0.0646·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4511···-1.5626···-0.2851·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4511···-1.5626···-0.2851·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9355···-1.5336···-0.2228·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9355···-1.5336···-0.2228·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene-1,3-diol | 1 | Benzene-1,3-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1096····1.1192···-0.0641·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1096····1.1192···-0.0641·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6156···-0.1529····0.1632·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6156···-0.1529····0.1632·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7719···-1.2551····0.2481·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7719···-1.2551····0.2481·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6095···-1.0707····0.1010·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6095···-1.0707····0.1010·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1534····0.1987···-0.1293·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1534····0.1987···-0.1293·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene-1,4-diamine | 1 | Benzene-1,4-diamine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6434····1.1445····0.4779·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6434····1.1445····0.4779·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.7320····1.1511····0.3017·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.7320····1.1511····0.3017·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3940···-0.0105···-0.1183·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3940···-0.0105···-0.1183·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6580···-1.1772···-0.3649·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6580···-1.1772···-0.3649·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7175···-1.1838···-0.1893·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7175···-1.1838···-0.1893·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene-1,4-diol | 1 | Benzene-1,4-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8565····1.1092···-0.0954·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8565····1.1092···-0.0954·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3847···-0.1477····0.1631·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3847···-0.1477····0.1631·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5277···-1.2526····0.2578·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5277···-1.2526····0.2578·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8565···-1.1091····0.0955·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8565···-1.1091····0.0955·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3847····0.1477···-0.1631·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3847····0.1477···-0.1631·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzene | 1 | Benzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2194···-0.1652····2.1600·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2194···-0.1652····2.1600·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6825···-0.0924····1.2088·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6825···-0.0924····1.2088·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7074···-0.0352····1.1973·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7074···-0.0352····1.1973·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2644···-0.0630····2.1394·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2644···-0.0630····2.1394·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3898····0.0572···-0.0114·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3898····0.0572···-0.0114·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzoic·acid | 1 | Benzoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0083···-0.1519····2.5938·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0083···-0.1519····2.5938·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3573···-0.1117····1.7140·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3573···-0.1117····1.7140·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0245···-0.0810····1.8722·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0245···-0.0810····1.8722·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4610···-0.0985····2.8765·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4610···-0.0985····2.8765·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8560···-0.0275····0.7591·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8560···-0.0275····0.7591·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzonitrile | 1 | Benzonitrile |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3836····0.7695···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3836····0.7695···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1194···-0.5954···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1194···-0.5954···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2068···-1.0367····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2068···-1.0367····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2622···-0.1202····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2622···-0.1202····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9822····1.2416···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9822····1.2416···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzoyl·chloride | 1 | Benzoyl·chloride |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3568····1.2042···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3568····1.2042···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6314····0.6502····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6314····0.6502····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7929···-0.7314···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7929···-0.7314···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6759···-1.5609····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6759···-1.5609····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6015···-1.0139···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6015···-1.0139···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bromobenzene | 1 | Bromobenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1571····1.3641····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1571····1.3641····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1410····0.8590····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1410····0.8590····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3515···-0.5180····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3515···-0.5180····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2746···-1.4015····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2746···-1.4015····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0286···-0.9095····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0286···-0.9095····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chlorobenzene | 1 | Chlorobenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1693····1.3630····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1693····1.3630····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1269····0.8599····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1269····0.8599····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3431···-0.5148····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3431···-0.5148····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2634···-1.3928····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2634···-1.3928····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0370···-0.9006····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0370···-0.9006····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethoxybenzene | 1 | Ethoxybenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4755····1.3266····0.1275·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4755····1.3266····0.1275·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0951····1.4568····0.1282·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0951····1.4568····0.1282·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.0668····0.0690····0.0282·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.0668····0.0690····0.0282·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.2717···-1.0649···-0.0710·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.2717···-1.0649···-0.0710·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8839···-0.9604···-0.0724·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8839···-0.9604···-0.0724·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Nitrobenzene | 1 | Nitrobenzene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8535····1.7126····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8535····1.7126····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6260····0.5506···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6260····0.5506···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0160···-0.7019···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0160···-0.7019···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3866···-0.7760····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3866···-0.7760····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1720····0.3885···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1720····0.3885···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Phenol | 1 | Phenol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5178····0.1668····2.0795·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5178····0.1668····2.0795·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9614····0.0926····1.1394·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9614····0.0926····1.1394·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6460····0.0099···-0.0679·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6460····0.0099···-0.0679·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.7404····0.0191···-0.0773·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.7404····0.0191···-0.0773·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9420···-0.0847···-1.2655·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9420···-0.0847···-1.2655·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Phenylmethanol | 1 | Phenylmethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6755····1.0692····0.1662·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6755····1.0692····0.1662·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7935····0.7650···-0.6028·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7935····0.7650···-0.6028·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8455···-0.4261···-1.3187·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8455···-0.4261···-1.3187·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7763···-1.3143···-1.2662·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7763···-1.3143···-1.2662·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3459···-1.0113···-0.5035·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3459···-1.0113···-0.5035·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Toluene | 1 | Toluene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1901···-0.1807····0.0692·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1901···-0.1807····0.0692·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9669···-1.5526····0.0622·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9669···-1.5526····0.0622·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3307···-2.0489···-0.0038·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3307···-2.0489···-0.0038·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4066···-1.1694···-0.0623·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4066···-1.1694···-0.0623·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1873····0.2032···-0.0556·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1873····0.2032···-0.0556·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Triphenylmethane | 1 | Triphenylmethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·35·37··0··0··0··0··0··0··0··0999·V2000 | 3 | ·35·37··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2858····3.1524···-1.3881·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2858····3.1524···-1.3881·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0723····1.8828···-0.9480·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0723····1.8828···-0.9480·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3820····1.4090····0.2836·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3820····1.4090····0.2836·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2011····2.2259····1.0678·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2011····2.2259····1.0678·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5596····3.4932····0.6241·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5596····3.4932····0.6241·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Triphenylmethanol | 1 | Triphenylmethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·36·38··0··0··0··0··0··0··0··0999·V2000 | 3 | ·36·38··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1231····3.1883···-1.3885·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1231····3.1883···-1.3885·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2245····1.9399···-0.8855·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2245····1.9399···-0.8855·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3873····1.4457····0.2688·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3873····1.4457····0.2688·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3610····2.2202····0.9051·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3610····2.2202····0.9051·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7033····3.4704····0.4011·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7033····3.4704····0.4011·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tris(4-aminophenyl)methanol | 1 | Tris(4-aminophenyl)methanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·42·44··0··0··0··0··0··0··0··0999·V2000 | 3 | ·42·44··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1085····3.2261···-1.1930·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1085····3.2261···-1.1930·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2439····1.9766···-0.7026·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2439····1.9766···-0.7026·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3610····1.4595····0.4448·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3610····1.4595····0.4448·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3387····2.2189····1.0936·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3387····2.2189····1.0936·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6979····3.4716····0.6156·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6979····3.4716····0.6156·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tris(4-cyanophenyl)methane | 1 | Tris(4-cyanophenyl)methane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·38·40··0··0··0··0··0··0··0··0999·V2000 | 3 | ·38·40··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.3358····3.1118···-1.3934·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.3358····3.1118···-1.3934·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0417····1.8618···-0.9176·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0417····1.8618···-0.9176·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3735····1.4255····0.3416·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3735····1.4255····0.3416·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1773····2.2589····1.1253·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1773····2.2589····1.1253·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5642····3.5088····0.6592·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5642····3.5088····0.6592·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tris(4-cyanophenyl)methanol | 1 | Tris(4-cyanophenyl)methanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·39·41··0··0··0··0··0··0··0··0999·V2000 | 3 | ·39·41··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1671····3.1576···-1.3680·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1671····3.1576···-1.3680·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2042····1.9295···-0.8350·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2042····1.9295···-0.8350·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3795····1.4569····0.3429·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3795····1.4569····0.3429·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3530····2.2314····0.9808·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3530····2.2314····0.9808·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7304····3.4628····0.4580·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7304····3.4628····0.4580·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tris(4-dimethylaminophenyl)methanol | 1 | Tris(4-dimethylaminophenyl)methanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·60·62··0··0··0··0··0··0··0··0999·V2000 | 3 | ·60·62··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0666····3.2741···-0.8556·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0666····3.2741···-0.8556·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2936····2.0239···-0.3744·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2936····2.0239···-0.3744·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3033····1.4972····0.7722·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3033····1.4972····0.7722·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2781····2.2535····1.4274·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2781····2.2535····1.4274·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6416····3.5061····0.9544·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6416····3.5061····0.9544·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Urea | 1 | Urea |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2273····0.0929···-0.0461·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2273····0.0929···-0.0461·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1190····0.4808····0.0540·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1190····0.4808····0.0540·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1275···-0.4954····0.0006·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1275···-0.4954····0.0006·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4136····1.6699····0.1879·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4136····1.6699····0.1879·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4898···-0.8552···-0.1536·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4898···-0.8552···-0.1536·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.7999···-0.7473···-0.0806·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7999···-0.7473···-0.0806·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6113····0.2435···-0.1372·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.6113····0.2435···-0.1372·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2539···-0.5045····0.0168·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····0.2539···-0.5045····0.0168·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9628····0.4740···-0.0988·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9628····0.4740···-0.0988·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3118···-0.2868····0.1029·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3118···-0.2868····0.1029·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102393D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.8440···-0.6073····0.2445·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.8440···-0.6073····0.2445·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6217····0.3173····0.0407·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.6217····0.3173····0.0407·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2851···-0.4596····0.2230·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····0.2851···-0.4596····0.2230·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9422····0.4962····0.0592·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9422····0.4962····0.0592·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.2760···-0.2791····0.2637·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-2.2760···-0.2791····0.2637·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R,4R)-2,3,4,5-Tetrahydroxypentanal | 1 | (2S,3R,4R)-2,3,4,5-Tetrahydroxypentanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.1000···-0.8515····0.2674·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1000···-0.8515····0.2674·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0310····0.1993···-0.1205·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.0310····0.1993···-0.1205·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4095···-0.3579····0.0887·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4095···-0.3579····0.0887·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4740····0.7502···-0.1809·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4740····0.7502···-0.1809·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.7992····0.0931···-0.5641·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.7992····0.0931···-0.5641·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R)-2,3,4-Trihydroxybutanal | 1 | (2R,3R)-2,3,4-Trihydroxybutanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.3922···-0.3198···-0.0299·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ····0.3922···-0.3198···-0.0299·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4805····0.9678···-0.0680·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4805····0.9678···-0.0680·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4128···-0.0947····0.3606·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4128···-0.0947····0.3606·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6811···-0.8086···-1.3163·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6811···-0.8086···-1.3163·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2990···-1.3994····0.8381·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2990···-1.3994····0.8381·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3R)-1,3,4-Trihydroxybutan-2-one | 1 | (3R)-1,3,4-Trihydroxybutan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.6461····0.6457···-0.1382·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.6461····0.6457···-0.1382·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4354···-0.3921····0.2028·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.4354···-0.3921····0.2028·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1950····1.8008···-1.0244·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1950····1.8008···-1.0244·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.7826····0.5596····0.2813·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.7826····0.5596····0.2813·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1344···-1.6278····0.9396·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1344···-1.6278····0.9396·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one | 1 | (3S,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.9375···-0.9867···-0.1572·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ···-0.9375···-0.9867···-0.1572·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.0821···-0.4099····0.6855·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.0821···-0.4099····0.6855·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.7103···-0.0568····2.1205·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.7103···-0.0568····2.1205·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3739···-1.8580···-1.1651·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3739···-1.8580···-1.1651·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3257···-1.6693····0.4796·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3257···-1.6693····0.4796·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.6912···-0.9164····0.1759·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6912···-0.9164····0.1759·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6018····0.1491···-0.0960·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.6018····0.1491···-0.0960·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1857···-0.4946···-0.0291·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.1857···-0.4946···-0.0291·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9388····0.5836···-0.0671·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9388····0.5836···-0.0671·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3397···-0.0628····0.1346·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3397···-0.0628····0.1346·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.7999···-0.9338···-0.2391·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7999···-0.9338···-0.2391·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7103····0.1618···-0.1504·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.7103····0.1618···-0.1504·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3090···-0.4975····0.0168·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····0.3090···-0.4975····0.0168·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8577····0.5220···-0.1542·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8577····0.5220···-0.1542·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.2289···-0.2121···-0.0536·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ···-2.2289···-0.2121···-0.0536·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2,3-Dihydroxypropanal | 1 | (2R)-2,3-Dihydroxypropanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··1··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.4770····1.5571····0.2702·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.4770····1.5571····0.2702·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4242····0.3314····0.1441·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.4242····0.3314····0.1441·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4661···-0.9353····0.1725·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4661···-0.9353····0.1725·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2714····0.3400···-0.9758·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2714····0.3400···-0.9758·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2501···-2.0941····0.4869·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2501···-2.0941····0.4869·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2R,3R,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-1.3181···-0.9167···-0.1950·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ···-1.3181···-0.9167···-0.1950·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.8015···-0.4783···-0.1805·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.8015···-0.4783···-0.1805·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4016····0.3429···-0.2383·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4016····0.3429···-0.2383·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0223···-1.8241···-1.2300·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0223···-1.8241···-1.2300·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.6991···-1.5406···-0.3305·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.6991···-1.5406···-0.3305·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2S,3R,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.7673···-0.8576···-0.0850·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7673···-0.8576···-0.0850·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6429····0.1923····0.0912·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.6429····0.1923····0.0912·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.9632···-0.4748····0.5338·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.9632···-0.4748····0.5338·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.9384···-1.0852···-1.1562·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.9384···-1.0852···-1.1562·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.5133···-1.8024····0.4263·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.5133···-1.8024····0.4263·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3S,4R)-2,3,4,5-Tetrahydroxypentanal | 1 | (2S,3S,4R)-2,3,4,5-Tetrahydroxypentanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.0528···-0.7310····0.5309·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0528···-0.7310····0.5309·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0178····0.2628···-0.0546·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.0178····0.2628···-0.0546·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4273···-0.2733····0.1526·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4273···-0.2733····0.1526·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4822····0.8192···-0.1957·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4822····0.8192···-0.1957·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.8774····0.1927···-0.2833·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.8774····0.1927···-0.2833·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2S,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.8731···-0.5398····0.0070·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ···-0.8731···-0.5398····0.0070·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.1931····0.0809····0.5590·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-2.1931····0.0809····0.5590·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.3328···-0.9372····0.5846·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.3328···-0.9372····0.5846·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0472···-1.0996···-1.2739·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0472···-1.0996···-1.2739·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2381····0.5497···-0.0875·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ····0.2381····0.5497···-0.0875·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one | 1 | (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.7419···-0.5217···-0.0066·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ···-0.7419···-0.5217···-0.0066·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.0731···-0.0920····0.6380·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.0731···-0.0920····0.6380·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.2478···-1.0239····0.3747·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.2478···-1.0239····0.3747·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9387···-0.7488···-1.0850·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9387···-0.7488···-1.0850·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3837···-1.7115····0.6622·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3837···-1.7115····0.6622·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal | 1 | (2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.1288···-0.9076····0.1301·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1288···-0.9076····0.1301·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0438····0.1922····0.0285·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.0438····0.1922····0.0285·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3846···-0.4279····0.1236·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3846···-0.4279····0.1236·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4790····0.6853····0.0385·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4790····0.6853····0.0385·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.8667····0.0564····0.1768·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.8667····0.0564····0.1768·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3R,4R)-1,3,4,5-Tetrahydroxypentan-2-one | 1 | (3R,4R)-1,3,4,5-Tetrahydroxypentan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.0137····0.2750····0.1045·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ····1.0137····0.2750····0.1045·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3000···-0.5791···-0.0001·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3000···-0.5791···-0.0001·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2089···-0.6420····0.4197·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2089···-0.6420····0.4197·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4926····0.2012····0.5168·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4926····0.2012····0.5168·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3791····0.1967···-0.7183·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3791····0.1967···-0.7183·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3R,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one | 1 | (3R,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.7456···-0.4678···-0.0428·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ···-0.7456···-0.4678···-0.0428·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.1272····0.0194····0.4219·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.1272····0.0194····0.4219·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.2293···-1.0315····0.4173·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.2293···-1.0315····0.4173·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8633···-0.7769···-1.1130·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8633···-0.7769···-1.1130·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4378···-1.6119····0.7225·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4378···-1.6119····0.7225·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one | 1 | (3S,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.8372···-0.5193···-0.5800·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ···-0.8372···-0.5193···-0.5800·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.2286···-0.1356···-0.0453·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.2286···-0.1356···-0.0453·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.7378···-0.9627····1.1253·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.7378···-0.9627····1.1253·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8288···-0.5842···-1.9827·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8288···-0.5842···-1.9827·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5840···-1.5679···-0.2973·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5840···-1.5679···-0.2973·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal | 1 | (2S,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.8943···-0.5669···-0.0524·C···0··0··1··0··0··0··0··0··0··0··0··0 | 4 | ···-0.8943···-0.5669···-0.0524·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.2599····0.0068····0.4338·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-2.2599····0.0068····0.4338·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.3563···-1.0477····0.2699·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.3563···-1.0477····0.2699·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1100···-1.0123···-1.3754·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1100···-1.0123···-1.3754·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2216····0.5271····0.0065·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ····0.2216····0.5271····0.0065·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3R)-2,3,4-Trihydroxybutanal | 1 | (2S,3R)-2,3,4-Trihydroxybutanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.3495···-0.2521···-0.1858·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ····0.3495···-0.2521···-0.1858·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4928····1.0279····0.0598·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4928····1.0279····0.0598·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2957···-0.9928···-1.2028·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2957···-0.9928···-1.2028·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.5075···-1.0543····1.1282·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.5075···-1.0543····1.1282·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.8109····0.7681····0.4684·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.8109····0.7681····0.4684·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3S,4R)-2,3,4,5-Tetrahydroxypentanal | 1 | (2R,3S,4R)-2,3,4,5-Tetrahydroxypentanal |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.0198···-0.6962····0.8970·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0198···-0.6962····0.8970·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0212····0.2612····0.2029·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····1.0212····0.2612····0.2029·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3998···-0.3725····0.1722·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3998···-0.3725····0.1722·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4876····0.6876···-0.1799·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4876····0.6876···-0.1799·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.8593····0.1632····0.2482·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.8593····0.1632····0.2482·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S,4R)-1,3,4,5-Tetrahydroxypentan-2-one | 1 | (3S,4R)-1,3,4,5-Tetrahydroxypentan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.4019····0.0043····0.2923·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4019····0.0043····0.2923·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9391····0.3465···-0.0804·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.9391····0.3465···-0.0804·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0282···-0.7328····0.4963·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0282···-0.7328····0.4963·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3647···-0.0686····0.8783·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3647···-0.0686····0.8783·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3982····0.1326···-0.2230·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3982····0.1326···-0.2230·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3-Dihydroxypropan-2-one | 1 | 1,3-Dihydroxypropan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2364···-0.5202···-0.0037·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2364···-0.5202···-0.0037·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0396····0.4157····0.1008·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0396····0.4157····0.1008·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3083···-0.2350···-0.1796·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3083···-0.2350···-0.1796·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.4501····0.1062···-0.2965·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.4501····0.1062···-0.2965·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1517····1.5921····0.3863·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1517····1.5921····0.3863·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,2-Dichloroacetic·acid | 1 | 2,2-Dichloroacetic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7810···-0.4627···-0.1078·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7810···-0.4627···-0.1078·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4547····0.3413····0.2097·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4547····0.3413····0.2097·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7131····0.9555····1.2245·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7131····0.9555····1.2245·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1981····0.5797····0.0196·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1981····0.5797····0.0196·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9523···-1.7521····1.0838·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9523···-1.7521····1.0838·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,2,2-Trichloroacetic·acid | 1 | 2,2,2-Trichloroacetic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8067···-0.3821···-0.0166·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8067···-0.3821···-0.0166·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4039····0.5078····0.1441·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4039····0.5078····0.1441·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4554····1.6239····0.6171·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4554····1.6239····0.6171·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.2589····0.4038····0.5727·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.2589····0.4038····0.5727·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5809···-1.8762····0.8831·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5809···-1.8762····0.8831·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,2,2-Trifluoroacetic·acid | 1 | 2,2,2-Trifluoroacetic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7873···-0.0766····0.1888·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7873···-0.0766····0.1888·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.6232····0.5772···-0.0726·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.6232····0.5772···-0.0726·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8885····1.7451····0.0336·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8885····1.7451····0.0336·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.6499···-0.2004···-0.4493·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.6499···-0.2004···-0.4493·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7402····0.7939····0.5622·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7402····0.7939····0.5622·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Aminobutanoic·acid | 1 | 4-Aminobutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.8799····0.6806···-0.1848·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.8799····0.6806···-0.1848·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.1568···-0.0724···-0.4617·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.1568···-0.0724···-0.4617·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.9677···-0.5207····0.3285·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.9677···-0.5207····0.3285·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.4346···-0.2772···-1.7706·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.4346···-0.2772···-1.7706·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2419···-0.2868····0.1596·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2419···-0.2868····0.1596·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (R)-2-Hydroxypropanoic·acid | 1 | (R)-2-Hydroxypropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··1··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.0825···-0.1982····0.3405·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0825···-0.1982····0.3405·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3027···-0.8648···-0.0489·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3027···-0.8648···-0.0489·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7289···-1.4265···-0.8903·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7289···-1.4265···-0.8903·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0596···-1.5890····0.7400·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0596···-1.5890····0.7400·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0806···-0.0677···-0.4899·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ····0.0806···-0.0677···-0.4899·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (R)-2-Hydroxybutanedioic·acid | 1 | (R)-2-Hydroxybutanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.2741···-0.2418····2.2675·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2741···-0.2418····2.2675·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6653····0.6481····1.7009·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6653····0.6481····1.7009·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4163····1.7568····2.4361·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4163····1.7568····2.4361·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7577····1.6466····3.3181·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7577····1.6466····3.3181·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1765····0.7151····0.2758·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1765····0.7151····0.2758·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S,3S)-2,3-Dihydroxybutanedioic·acid | 1 | (2S,3S)-2,3-Dihydroxybutanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-1.4706···-0.5956····0.1879·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.4706···-0.5956····0.1879·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4199···-0.5020····0.5626·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4199···-0.5020····0.5626·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3654···-0.6953····1.9610·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3654···-0.6953····1.9610·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9098···-1.4466····2.1549·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9098···-1.4466····2.1549·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1071····0.9416····0.2991·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ····0.1071····0.9416····0.2991·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-2-Methylbut-2-enedioic·acid | 1 | (E)-2-Methylbut-2-enedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4674····0.0296···-0.1154·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4674····0.0296···-0.1154·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.6515···-0.6692····0.1180·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.6515···-0.6692····0.1180·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.0060···-0.0876····0.1997·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.0060···-0.0876····0.1997·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.7675···-0.7058···-0.1838·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.7675···-0.7058···-0.1838·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.3701···-1.0859···-1.1692·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.3701···-1.0859···-1.1692·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (E)-Butenedioic·acid | 1 | (E)-Butenedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5848····0.3236····0.0214·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5848····0.3236····0.0214·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5843···-0.3218···-0.0222·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5843···-0.3218···-0.0222·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.8668····0.4188···-0.0188·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.8668····0.4188···-0.0188·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8665···-0.4183····0.0186·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8665···-0.4183····0.0186·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0618···-1.6208···-0.0205·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0618···-1.6208···-0.0205·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one | 1 | (2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.3617···-1.6397···-0.4459·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3617···-1.6397···-0.4459·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0000···-0.6100···-0.2244·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.0000···-0.6100···-0.2244·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2543···-0.4299····1.1961·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2543···-0.4299····1.1961·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9564···-0.1912····1.7938·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9564···-0.1912····1.7938·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7257···-0.0249····3.0972·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7257···-0.0249····3.0972·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (S)-2-Hydroxypropanoic·acid | 1 | (S)-2-Hydroxypropanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··1··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8618···-0.4392····0.5913·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8618···-0.4392····0.5913·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2367···-0.5799···-0.2992·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2367···-0.5799···-0.2992·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4503····0.2460···-0.9914·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4503····0.2460···-0.9914·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5599···-1.5088···-0.7873·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5599···-1.5088···-0.7873·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2414···-0.6488····0.0771·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2414···-0.6488····0.0771·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (S)-2-Hydroxybutanedioic·acid | 1 | (S)-2-Hydroxybutanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.8596···-0.4977····2.5028·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8596···-0.4977····2.5028·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1354····0.2134····1.5545·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1354····0.2134····1.5545·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3835····0.7357····1.5388·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3835····0.7357····1.5388·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2637····0.6206····0.3930·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2637····0.6206····0.3930·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2852···-0.6093···-0.3527·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2852···-0.6093···-0.3527·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2R,3R)-2,3-Dihydroxybutanedioic·acid | 1 | (2R,3R)-2,3-Dihydroxybutanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.5195····0.2347····0.2569·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5195····0.2347····0.2569·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5771···-0.3464····0.3980·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ····0.5771···-0.3464····0.3980·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3986···-0.2996····1.7860·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3986···-0.2996····1.7860·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2618···-0.9389····2.0288·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2618···-0.9389····2.0288·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5840····0.3426···-0.3871·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5840····0.3426···-0.3871·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-2-Methylbut-2-enedioic·acid | 1 | (Z)-2-Methylbut-2-enedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9229····0.1913····0.4347·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9229····0.1913····0.4347·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1127···-0.2636···-0.5294·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1127···-0.2636···-0.5294·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3588···-0.0145···-0.5659·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3588···-0.0145···-0.5659·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.1064···-0.9742····0.0244·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.1064···-0.9742····0.0244·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9480····0.9076···-1.0959·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9480····0.9076···-1.0959·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Butenedioic·acid | 1 | (Z)-Butenedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1287···-0.2979···-0.0710·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1287···-0.2979···-0.0710·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2551···-0.3949···-1.0712·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2551···-0.3949···-1.0712·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1711····0.0033···-0.9895·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1711····0.0033···-0.9895·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0393···-0.9720···-1.3451·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0393···-0.9720···-1.3451·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6480····1.0813···-0.6877·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6480····1.0813···-0.6877·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acetic·acid | 1 | Acetic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4649···-0.1277····0.7488·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4649···-0.1277····0.7488·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9337···-0.1942···-0.2098·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9337···-0.1942···-0.2098·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2688····0.6428···-0.8366·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2688····0.6428···-0.8366·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2327···-1.1287···-0.7011·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2327···-1.1287···-0.7011·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5477···-0.1426···-0.0013·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5477···-0.1426···-0.0013·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butanedioic·acid | 1 | Butanedioic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9547····0.4846····2.3335·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9547····0.4846····2.3335·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7425···-0.5291····1.7027·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7425···-0.5291····1.7027·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0967···-1.6213····2.4184·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0967···-1.6213····2.4184·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9313···-2.4161····1.9269·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9313···-2.4161····1.9269·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1679···-0.6712····0.3106·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1679···-0.6712····0.3106·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butanoic·acid | 1 | Butanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1966···-0.7718····1.7274·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1966···-0.7718····1.7274·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7492···-0.7726····0.7253·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7492···-0.7726····0.7253·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.4441···-0.2492····0.0549·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.4441···-0.2492····0.0549·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.6964···-1.8172····0.3904·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.6964···-1.8172····0.3904·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3851···-0.1203····0.7381·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3851···-0.1203····0.7381·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Hydroxypropane-1,2,3-tricarboxylic·acid | 1 | 2-Hydroxypropane-1,2,3-tricarboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0389····0.2154····0.9918·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0389····0.2154····0.9918·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6203····0.3374···-0.0291·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6203····0.3374···-0.0291·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0078····1.3108···-0.3977·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0078····1.3108···-0.3977·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0757····0.3848····0.0623·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0757····0.3848····0.0623·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5488····0.3499···-1.2075·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5488····0.3499···-1.2075·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Formic·acid | 1 | Formic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8900···-0.1107····1.1551·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8900···-0.1107····1.1551·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4198···-0.0597····0.1675·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4198···-0.0597····0.1675·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9032···-0.1544···-0.9392·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9032···-0.1544···-0.9392·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9076····0.1411····0.2410·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9076····0.1411····0.2410·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3053····0.1837···-0.6244·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3053····0.1837···-0.6244·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Isobutyric·acid | 1 | Isobutyric·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2348···-0.1406····0.4803·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2348···-0.1406····0.4803·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5249···-0.2111···-0.3541·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5249···-0.2111···-0.3541·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6796····0.6664···-0.9964·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6796····0.6664···-0.9964·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.7882···-1.0993···-0.9425·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.7882···-1.0993···-0.9425·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0978···-0.2877····0.1579·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0978···-0.2877····0.1579·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oxalic·acid | 1 | Oxalic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6000····0.7900····0.1125·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6000····0.7900····0.1125·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7377···-0.0100···-0.1828·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7377···-0.0100···-0.1828·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1026···-1.0691···-0.9343·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1026···-1.0691···-0.9343·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0335···-1.0284···-1.1325·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0335···-1.0284···-1.1325·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7375····0.0101····0.1829·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7375····0.0101····0.1829·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propanoic·acid | 1 | Propanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6606···-0.7953····0.5209·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6606···-0.7953····0.5209·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1175···-0.7037···-0.4288·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1175···-0.7037···-0.4288·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5235····0.1675···-0.9590·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5235····0.1675···-0.9590·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3539···-1.5918···-1.0290·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3539···-1.5918···-1.0290·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3760···-0.5862···-0.2148·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3760···-0.5862···-0.2148·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (4-Acetamidophenyl)·2-hydroxybenzoate | 1 | (4-Acetamidophenyl)·2-hydroxybenzoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·33·34··0··0··0··0··0··0··0··0999·V2000 | 3 | ·33·34··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2264····2.2874····0.1664·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2264····2.2874····0.1664·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2384····0.9048····0.0278·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2384····0.9048····0.0278·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0289····0.2174···-0.0998·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0289····0.2174···-0.0998·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1934····0.8960···-0.1117·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1934····0.8960···-0.1117·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2000····2.2758····0.0315·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2000····2.2758····0.0315·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (S)-1-Phenylpropan-2-amine | 1 | (S)-1-Phenylpropan-2-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8954····2.0963···-0.6531·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8954····2.0963···-0.6531·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6305····0.7650···-0.3550·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6305····0.7650···-0.3550·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5431····0.4296····0.4545·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5431····0.4296····0.4545·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2746····1.4412····0.9599·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2746····1.4412····0.9599·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0052····2.7724····0.6610·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0052····2.7724····0.6610·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | N-(4-Hydroxyphenyl)acetamide | 1 | N-(4-Hydroxyphenyl)acetamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1143···-0.6790···-0.1474·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1143···-0.6790···-0.1474·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2337···-2.0600···-0.2016·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2337···-2.0600···-0.2016·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0893···-2.8604···-0.0936·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0893···-2.8604···-0.0936·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1744···-2.2797····0.0686·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1744···-2.2797····0.0686·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2868···-0.8981····0.1221·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2868···-0.8981····0.1221·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-[10-(3-Dimethylaminopropyl)phenothiazin-2-yl]ethanone | 1 | 1-[10-(3-Dimethylaminopropyl)phenothiazin-2-yl]ethanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·45·47··0··0··0··0··0··0··0··0999·V2000 | 3 | ·45·47··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9652···-0.7180····1.2133·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9652···-0.7180····1.2133·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.1746···-1.3863····1.0975·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.1746···-1.3863····1.0975·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.1997···-2.7567····0.8637·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.1997···-2.7567····0.8637·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.0038···-3.4496····0.7557·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.0038···-3.4496····0.7557·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7790···-2.7887····0.8799·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7790···-2.7887····0.8799·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | 1 | 7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·33·35··0··0··0··0··0··0··0··0999·V2000 | 3 | ·33·35··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3543···-1.0065···-1.0027·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3543···-1.0065···-1.0027·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7044···-2.3497···-1.0602·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7044···-2.3497···-1.0602·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8319···-3.3327···-0.5969·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8319···-3.3327···-0.5969·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3962···-2.9650···-0.0690·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3962···-2.9650···-0.0690·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7665···-1.6130····0.0020·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7665···-1.6130····0.0020·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butyl·acetate | 1 | Butyl·acetate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5842····0.7533····0.3318·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5842····0.7533····0.3318·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4928····1.5975····1.2016·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4928····1.5975····1.2016·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4598····0.1240···-0.1172·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4598····0.1240···-0.1172·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2028····0.4850····0.4574·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2028····0.4850····0.4574·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0143····1.5641····0.2999·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0143····1.5641····0.2999·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butyl·butanoate | 1 | Butyl·butanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1434····0.6259····0.4431·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1434····0.6259····0.4431·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9881····1.4599····1.3130·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9881····1.4599····1.3130·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0525···-0.0366···-0.0447·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0525···-0.0366···-0.0447·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2329····0.2809····0.4905·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2329····0.2809····0.4905·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4510····1.3543····0.3321·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4510····1.3543····0.3321·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butyl·formate | 1 | Butyl·formate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.3444····0.7724···-0.0071·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.3444····0.7724···-0.0071·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.3076····1.8092····0.6138·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.3076····1.8092····0.6138·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.2157····0.0745···-0.2643·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.2157····0.0745···-0.2643·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9610····0.5745····0.2066·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9610····0.5745····0.2066·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7779····1.5792···-0.2195·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7779····1.5792···-0.2195·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butyl·pentanoate | 1 | Butyl·pentanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 | 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4555····0.4877····0.4181·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4555····0.4877····0.4181·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2799····1.3180····1.2874·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2799····1.3180····1.2874·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6215···-0.1868···-0.0842·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6215···-0.1868···-0.0842·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9167····0.1145····0.4361·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9167····0.1145····0.4361·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.1456····1.1856····0.2771·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.1456····1.1856····0.2771·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butyl·propanoate | 1 | Butyl·propanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8507····0.6401····0.3397·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8507····0.6401····0.3397·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7171····1.4775····1.2096·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7171····1.4775····1.2096·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7456···-0.0097···-0.1332·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7456···-0.0097···-0.1332·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5290····0.3245····0.4171·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5290····0.3245····0.4171·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7360····1.4002····0.2593·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7360····1.4002····0.2593·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethyl·acetate | 1 | Ethyl·acetate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0280···-0.3323····2.6762·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0280···-0.3323····2.6762·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6881····0.6470····2.3143·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6881····0.6470····2.3143·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3516····0.7815····2.6400·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3516····0.7815····2.6400·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2992····1.4179····2.8009·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2992····1.4179····2.8009·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8099····0.7253····0.8190·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8099····0.7253····0.8190·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethyl·butanoate | 1 | Ethyl·butanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2244····0.3080····0.4480·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2244····0.3080····0.4480·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3799····1.0146····1.4243·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3799····1.0146····1.4243·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3191···-0.2495···-0.1495·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3191···-0.2495···-0.1495·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.6096····0.0219····0.3999·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.6096····0.0219····0.3999·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.7964····1.1123····0.3923·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.7964····1.1123····0.3923·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethyl·formate | 1 | Ethyl·formate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0200····0.4672····0.1025·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0200····0.4672····0.1025·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9574····1.4862····0.7505·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9574····1.4862····0.7505·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9027···-0.2195···-0.2237·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9027···-0.2195···-0.2237·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3719····0.2699····0.2051·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3719····0.2699····0.2051·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5313····1.2870···-0.1991·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5313····1.2870···-0.1991·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethyl·pentanoate | 1 | Ethyl·pentanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.9087····0.1769····0.3677·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.9087····0.1769····0.3677·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.0838····0.8808····1.3426·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.0838····0.8808····1.3426·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.9900···-0.3905···-0.2447·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.9900···-0.3905···-0.2447·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.2903···-0.1323····0.2879·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.2903···-0.1323····0.2879·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.4877····0.9562····0.2793·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.4877····0.9562····0.2793·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethyl·propanoate | 1 | Ethyl·propanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4849····0.3032····0.3412·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4849····0.3032····0.3412·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3502····1.0124····1.3184·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3502····1.0124····1.3184·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6235···-0.2439···-0.2406·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6235···-0.2439···-0.2406·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9036····0.0412····0.3259·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9036····0.0412····0.3259·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0795····1.1333····0.3191·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0795····1.1333····0.3191·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3-Bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl·(9Z,12Z)-octadeca-9,12-dienoate | 1 | 2,3-Bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl·(9Z,12Z)-octadeca-9,12-dienoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | 161160··0··0··1··0··0··0··0··0999·V2000 | 3 | 161160··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-2.6755····5.8620····0.7966·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-2.6755····5.8620····0.7966·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.4890····4.6602····1.7620·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ···-2.4890····4.6602····1.7620·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.5424····3.6802····1.3009·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.5424····3.6802····1.3009·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9592····5.1869····3.1167·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9592····5.1869····3.1167·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.5822····5.1642···-1.1104·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.5822····5.1642···-1.1104·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methyl·acetate | 1 | Methyl·acetate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8088···-0.3819····0.0087·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8088···-0.3819····0.0087·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4987····0.3459····0.0935·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4987····0.3459····0.0935·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3140····1.5203····0.3428·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3140····1.5203····0.3428·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5796···-0.4640···-0.1404·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5796···-0.4640···-0.1404·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.8736····0.0951···-0.0758·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.8736····0.0951···-0.0758·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methyl·butanoate | 1 | Methyl·butanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.9352····0.1391····0.2856·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.9352····0.1391····0.2856·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.1417····0.9364····1.1781·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.1417····0.9364····1.1781·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.0024···-0.5173···-0.2704·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.0024···-0.5173···-0.2704·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.2978···-0.2409····0.2155·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.2978···-0.2409····0.2155·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.5738····0.8082····0.0652·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.5738····0.8082····0.0652·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methyl·formate | 1 | Methyl·formate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3535····0.0950····0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3535····0.0950····0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2257····1.2277····0.4480·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2257····1.2277····0.4480·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2658···-0.6643···-0.2329·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2658···-0.6643···-0.2329·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.0281···-0.1242···-0.0542·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.0281···-0.1242···-0.0542·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1944····0.7457···-0.6980·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1944····0.7457···-0.6980·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methyl·pentanoate | 1 | Methyl·pentanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.6047···-0.0013····0.2199·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.6047···-0.0013····0.2199·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.8163····0.8281····1.0812·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.8163····0.8281····1.0812·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.6682···-0.6808···-0.3151·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.6682···-0.6808···-0.3151·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.9660···-0.3897····0.1554·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.9660···-0.3897····0.1554·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-4.2441····0.6523···-0.0353·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-4.2441····0.6523···-0.0353·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methyl·propanoate | 1 | Methyl·propanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2244····0.1221····0.1536·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2244····0.1221····0.1536·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3984····0.9584····1.0166·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3984····0.9584····1.0166·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3146···-0.5350···-0.3554·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3146···-0.5350···-0.3554·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.5945···-0.2135····0.1432·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.5945···-0.2135····0.1432·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.8534····0.8339···-0.0447·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.8534····0.8339···-0.0447·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentyl·acetate | 1 | Pentyl·acetate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.2321····0.9291····0.1758·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.2321····0.9291····0.1758·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.1054····1.9317····0.8511·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.1054····1.9317····0.8511·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1297····0.1971···-0.1568·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1297····0.1971···-0.1568·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8525····0.6444····0.3004·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8525····0.6444····0.3004·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6483····1.6584···-0.0931·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6483····1.6584···-0.0931·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentyl·butanoate | 1 | Pentyl·butanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 | 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8203····0.7265····0.3956·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8203····0.7265····0.3956·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6624····1.6111····1.2134·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6624····1.6111····1.2134·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7295····0.0435···-0.0637·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7295····0.0435···-0.0637·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5586····0.4003····0.4389·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5586····0.4003····0.4389·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7678····1.4637····0.2150·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7678····1.4637····0.2150·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentyl·formate | 1 | Pentyl·formate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.0001····0.8375···-0.0522·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.0001····0.8375···-0.0522·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.9529····1.8952····0.5315·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.9529····1.8952····0.5315·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.8768····0.1268···-0.2974·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.8768····0.1268···-0.2974·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.6151····0.6382····0.1416·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.6151····0.6382····0.1416·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4331····1.6263···-0.3220·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4331····1.6263···-0.3220·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentyl·pentanoate | 1 | Pentyl·pentanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 | 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1409····0.5780····0.3953·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1409····0.5780····0.3953·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9825····1.4114····1.2650·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.9825····1.4114····1.2650·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0520···-0.0863···-0.0948·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0520···-0.0863···-0.0948·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2348····0.2288····0.4383·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2348····0.2288····0.4383·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4546····1.3018····0.2797·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4546····1.3018····0.2797·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentyl·propanoate | 1 | Pentyl·propanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5310····0.7277····0.2671·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5310····0.7277····0.2671·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3987····1.6571····1.0380·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3987····1.6571····1.0380·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4227····0.0435···-0.1461·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4227····0.0435···-0.1461·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1464····0.4517····0.3472·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1464····0.4517····0.3472·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0446····1.5056····0.0685·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0446····1.5056····0.0685·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propyl·acetate | 1 | Propyl·acetate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9306····0.5691····0.2406·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9306····0.5691····0.2406·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8211····1.4265····1.0950·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8211····1.4265····1.0950·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8164···-0.0717···-0.2173·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8164···-0.0717···-0.2173·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4511····0.2898····0.3331·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4511····0.2898····0.3331·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6501····1.3618····0.1435·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6501····1.3618····0.1435·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propyl·butanoate | 1 | Propyl·butanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4951····0.3862····0.3983·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4951····0.3862····0.3983·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3441····1.1598····1.3230·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3441····1.1598····1.3230·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6036···-0.1987···-0.1652·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6036···-0.1987···-0.1652·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8920····0.1250····0.3585·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8920····0.1250····0.3585·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0695····1.2142····0.2750·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0695····1.2142····0.2750·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propyl·formate | 1 | Propyl·formate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.7131····0.5405····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7131····0.5405····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6282····1.6496····0.4740·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6282····1.6496····0.4740·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6099···-0.2081···-0.2223·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6099···-0.2081···-0.2223·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3242····0.3241····0.1088·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3242····0.3241····0.1088·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1516····1.2595···-0.4566·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1516····1.2595···-0.4566·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propyl·pentanoate | 1 | Propyl·pentanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1874····0.2502····0.3644·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1874····0.2502····0.3644·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3371····0.9580····1.3405·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3371····0.9580····1.3405·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2860···-0.3052···-0.2288·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2860···-0.3052···-0.2288·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.5725···-0.0293····0.3261·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.5725···-0.0293····0.3261·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.7595····1.0615····0.3188·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.7595····1.0615····0.3188·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propyl·propanoate | 1 | Propyl·propanoate |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2110····0.3746····0.2704·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2110····0.3746····0.2704·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0898····1.2042····1.1495·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0898····1.2042····1.1495·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0924···-0.2215···-0.2402·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0924···-0.2215···-0.2402·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1810····0.1575····0.2830·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1810····0.1575····0.2830·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3399····1.2429····0.1369·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3399····1.2429····0.1369·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,4-Dioxane | 1 | 1,4-Dioxane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3309····0.4268···-0.1642·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3309····0.4268···-0.1642·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1549····1.0386···-0.9369·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1549····1.0386···-0.9369·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9181···-0.1241····1.0737·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9181···-0.1241····1.0737·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1548···-1.0385····0.9369·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1548···-1.0385····0.9369·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3308···-0.4267····0.1642·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3308···-0.4267····0.1642·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,4,7,10,13,16-Hexaoxacyclooctadecane | 1 | 1,4,7,10,13,16-Hexaoxacyclooctadecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·42·42··0··0··0··0··0··0··0··0999·V2000 | 3 | ·42·42··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9954····0.3997····0.3129·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9954····0.3997····0.3129·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8476···-2.3794···-0.3811·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8476···-2.3794···-0.3811·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1409···-2.8000····0.2473·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1409···-2.8000····0.2473·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.9925···-0.3981···-0.3090·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.9925···-0.3981···-0.3090·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1439····2.8039···-0.2519·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1439····2.8039···-0.2519·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-(2-Hydroxyethoxy)ethanol | 1 | 2-(2-Hydroxyethoxy)ethanol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.5651····0.3451····0.3182·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5651····0.3451····0.3182·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3836····0.1956···-0.4199·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3836····0.1956···-0.4199·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1544····0.0571····0.4954·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1544····0.0571····0.4954·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0284···-0.0356···-0.3609·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0284···-0.0356···-0.3609·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1887···-0.2305····0.3394·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1887···-0.2305····0.3394·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3-Dimethyloxepin | 1 | 2,3-Dimethyloxepin |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.6270····0.6482···-0.0743·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.6270····0.6482···-0.0743·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6769····0.3091···-0.0009·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6769····0.3091···-0.0009·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2435···-1.0270····0.1271·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2435···-1.0270····0.1271·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6115···-2.2010····0.1996·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6115···-2.2010····0.1996·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8159···-2.4190····0.1669·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8159···-2.4190····0.1669·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,7-Dimethyloxepin | 1 | 2,7-Dimethyloxepin |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3869····1.1600····0.0878·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3869····1.1600····0.0878·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2053···-0.0286····0.1542·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2053···-0.0286····0.1542·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7852···-1.2973····0.1348·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7852···-1.2973····0.1348·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.4199···-1.7602····0.0431·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.4199···-1.7602····0.0431·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7152···-1.0489···-0.0415·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7152···-1.0489···-0.0415·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (R)-2-Ethoxybutane | 1 | (R)-2-Ethoxybutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·21·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.5305····0.3124····0.3385·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5305····0.3124····0.3385·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4427····1.1316···-0.3182·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4427····1.1316···-0.3182·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0448····0.7762····0.2104·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.0448····0.7762····0.2104·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9604····1.8644···-0.1634·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9604····1.8644···-0.1634·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3138···-0.4682···-0.3953·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3138···-0.4682···-0.3953·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methyl-2-tert-butoxypropane | 1 | 2-Methyl-2-tert-butoxypropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9824···-0.2253····0.7760·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9824···-0.2253····0.7760·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4529···-0.6690····0.6552·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4529···-0.6690····0.6552·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.5350···-1.7096····0.3149·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.5350···-1.7096····0.3149·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.0089···-0.0437···-0.0558·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.0089···-0.0437···-0.0558·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.9591···-0.5964····1.6266·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.9591···-0.5964····1.6266·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Butoxybutane | 1 | 1-Butoxybutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6892···-0.6260····1.5713·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6892···-0.6260····1.5713·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6265····0.3666····1.1086·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6265····0.3666····1.1086·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0555···-0.1616···-0.0787·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0555···-0.1616···-0.0787·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9495····0.6740···-0.6323·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9495····0.6740···-0.6323·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4771···-0.0301···-1.8791·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4771···-0.0301···-1.8791·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethoxyethane | 1 | Ethoxyethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.9059····0.0294····1.5742·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.9059····0.0294····1.5742·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3134···-0.0264····0.6524·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3134···-0.0264····0.6524·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.6344····0.7967····0.0006·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.6344····0.7967····0.0006·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.5754···-0.9641····0.1451·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.5754···-0.9641····0.1451·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8329····0.0494····0.9743·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8329····0.0494····0.9743·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Propane-2-yloxypropane | 1 | 2-Propane-2-yloxypropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3284····0.2782····2.0529·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3284····0.2782····2.0529·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9334····0.2341····1.0302·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9334····0.2341····1.0302·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.4771····0.9772····0.4320·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.4771····0.9772····0.4320·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1786···-0.7560····0.6231·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1786···-0.7560····0.6231·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.4285····0.4936····1.0236·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.4285····0.4936····1.0236·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methoxymethane | 1 | Methoxymethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4076····0.1781····1.5748·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4076····0.1781····1.5748·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0405····0.0508····0.5538·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0405····0.0508····0.5538·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4152····0.8599···-0.0845·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4152····0.8599···-0.0845·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3767···-0.9119····0.1504·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3767···-0.9119····0.1504·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3565····0.1005····0.7002·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3565····0.1005····0.7002·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Propoxypropane | 1 | 1-Propoxypropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.8866····0.2587····2.3730·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.8866····0.2587····2.3730·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.3937····0.1782····1.3959·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.3937····0.1782····1.3959·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.7273····1.0306····0.7892·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.7273····1.0306····0.7892·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.7706···-0.7332····0.9128·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.7706···-0.7332····0.9128·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.8894····0.1514····1.5439·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.8894····0.1514····1.5439·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methoxyethane | 1 | Methoxyethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3539····0.1079····1.1363·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3539····0.1079····1.1363·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7802····0.0608····0.2022·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7802····0.0608····0.2022·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0564····0.9350···-0.4019·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0564····0.9350···-0.4019·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1106···-0.8310···-0.3461·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1106···-0.8310···-0.3461·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2937····0.0244····0.4997·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2937····0.0244····0.4997·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Furan | 1 | Furan |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3471····0.0326····0.3720·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3471····0.0326····0.3720·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8466····0.1217···-0.9089·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8466····0.1217···-0.9089·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5884····0.2272···-1.6941·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5884····0.2272···-1.6941·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5242····0.0532···-0.8886·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5242····0.0532···-0.8886·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2057····0.0948···-1.7328·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2057····0.0948···-1.7328·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oxepin | 1 | Oxepin |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7298····1.6542····0.0000·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7298····1.6542····0.0000·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5734····0.5753····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5734····0.5753····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3538···-0.7430····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3538···-0.7430····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0905···-1.4509····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0905···-1.4509····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1327···-0.9113····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1327···-0.9113····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oxacyclopentane | 1 | Oxacyclopentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0339····1.0934···-0.0349·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0339····1.0934···-0.0349·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.3254····0.2752····0.0238·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.3254····0.2752····0.0238·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0080···-1.1016···-0.1320·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0080···-1.1016···-0.1320·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3914···-1.2959····0.0239·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3914···-1.2959····0.0239·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0921····0.0629···-0.0375·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0921····0.0629···-0.0375·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oxane | 1 | Oxane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1409···-0.3499···-0.3504·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1409···-0.3499···-0.3504·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8709····1.0360····0.2143·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8709····1.0360····0.2143·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5915····1.4202···-0.0016·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5915····1.4202···-0.0016·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4942····0.4579····0.5115·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4942····0.4579····0.5115·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2869···-0.8430···-0.0071·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2869···-0.8430···-0.0071·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic·acid | 1 | (5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·52·51··0··0··0··0··0··0··0··0999·V2000 | 3 | ·52·51··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····9.6572···-1.1632····1.1588·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····9.6572···-1.1632····1.1588·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····8.5477···-1.1471····0.1305·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····8.5477···-1.1471····0.1305·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····8.0563····0.2339···-0.1207·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····8.0563····0.2339···-0.1207·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····6.7690····0.5768···-0.1955·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····6.7690····0.5768···-0.1955·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····5.6352···-0.3746···-0.0421·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····5.6352···-0.3746···-0.0421·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (6Z,9Z,12Z)-Octadeca-6,9,12-trienoic·acid | 1 | (6Z,9Z,12Z)-Octadeca-6,9,12-trienoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 | 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2318···-1.5315····0.7020·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2318···-1.5315····0.7020·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1612···-1.4470····1.4938·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1612···-1.4470····1.4938·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0627···-0.6606····1.1779·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0627···-0.6606····1.1779·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2566····0.4341····2.1677·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2566····0.4341····2.1677·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3710····0.6300····2.8742·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3710····0.6300····2.8742·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic·acid | 1 | (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·54·53··0··0··0··0··0··0··0··0999·V2000 | 3 | ·54·53··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2506···-2.7272····2.0164·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2506···-2.7272····2.0164·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.8717···-2.7355····2.7377·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.8717···-2.7355····2.7377·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.0103···-1.7971····2.5416·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.0103···-1.7971····2.5416·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.2955···-1.0380····3.7897·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.2955···-1.0380····3.7897·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.4902···-0.9675····4.3790·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.4902···-0.9675····4.3790·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic·acid | 1 | (4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·56·55··0··0··0··0··0··0··0··0999·V2000 | 3 | ·56·55··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····8.0961···-0.7503····0.1930·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····8.0961···-0.7503····0.1930·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····6.9016···-0.5722···-0.6763·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····6.9016···-0.5722···-0.6763·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····6.3847····0.8212···-0.6106·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····6.3847····0.8212···-0.6106·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····5.0927····1.1375···-0.5040·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····5.0927····1.1375···-0.5040·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.9881····0.1426···-0.4359·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.9881····0.1426···-0.4359·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Decanoic·acid | 1 | Decanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 | 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2729···-0.4945···-0.4333·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2729···-0.4945···-0.4333·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2136···-1.8236····0.3022·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2136···-1.8236····0.3022·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7740···-2.9486···-0.5536·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7740···-2.9486···-0.5536·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7120···-4.2738····0.1878·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7120···-4.2738····0.1878·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2547···-5.4176···-0.6266·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2547···-5.4176···-0.6266·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptanoic·acid | 1 | Heptanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0487····1.3744···-0.2513·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0487····1.3744···-0.2513·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2508····0.0362····0.4407·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2508····0.0362····0.4407·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3586···-1.0971···-0.3694·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3586···-1.0971···-0.3694·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1531···-2.4313····0.3286·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1531···-2.4313····0.3286·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7409···-3.5835···-0.4415·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7409···-3.5835···-0.4415·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexanoic·acid | 1 | Hexanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0882····2.0199···-0.3143·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0882····2.0199···-0.3143·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3103····0.6839····0.3766·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3103····0.6839····0.3766·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3051···-0.4565···-0.4187·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3051···-0.4565···-0.4187·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0772···-1.7865····0.2806·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0772···-1.7865····0.2806·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6699···-2.9463···-0.4739·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6699···-2.9463···-0.4739·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Dodecanoic·acid | 1 | Dodecanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·38·37··0··0··0··0··0··0··0··0999·V2000 | 3 | ·38·37··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.6767···-1.6567···-0.5584·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.6767···-1.6567···-0.5584·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.7805···-3.0070····0.1320·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.7805···-3.0070····0.1320·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4211···-4.0400···-0.7818·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4211···-4.0400···-0.7818·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.5231···-5.3880···-0.0874·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.5231···-5.3880···-0.0874·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.1503···-6.4414···-0.9610·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.1503···-6.4414···-0.9610·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (9Z,12Z)-Octadeca-9,12-dienoic·acid | 1 | (9Z,12Z)-Octadeca-9,12-dienoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·52·51··0··0··0··0··0··0··0··0999·V2000 | 3 | ·52·51··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.9860····0.7278···-1.1693·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.9860····0.7278···-1.1693·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.9406····0.7658···-0.3415·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.9406····0.7658···-0.3415·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6447····1.4326···-0.6432·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6447····1.4326···-0.6432·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3163····2.4475····0.3946·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3163····2.4475····0.3946·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1546····2.5149····1.0472·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1546····2.5149····1.0472·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (9Z,12Z,15Z)-Octadeca-9,12,15-trienoic·acid | 1 | (9Z,12Z,15Z)-Octadeca-9,12,15-trienoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 | 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.6422···-1.0653····0.0198·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.6422···-1.0653····0.0198·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.5776···-1.0159····0.8224·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.5776···-1.0159····0.8224·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3125···-0.2983····0.5053·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.3125···-0.2983····0.5053·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0671····0.7993····1.4803·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0671····0.7993····1.4803·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9394····0.9592····2.1747·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9394····0.9592····2.1747·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tetradecanoic·acid | 1 | Tetradecanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·44·43··0··0··0··0··0··0··0··0999·V2000 | 3 | ·44·43··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.2417···-2.7727···-0.6950·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.2417···-2.7727···-0.6950·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.4370···-4.1211···-0.0209·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.4370···-4.1211···-0.0209·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.1466···-5.0975···-0.9458·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.1466···-5.0975···-0.9458·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.3390···-6.4433···-0.2664·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.3390···-6.4433···-0.2664·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.0367···-7.4424···-1.1503·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.0367···-7.4424···-1.1503·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octanoic·acid | 1 | Octanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1368····0.7571···-0.3440·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1368····0.7571···-0.3440·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1386···-0.5837····0.3172·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1386···-0.5837····0.3172·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5161···-1.7196···-0.4529·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5161···-1.7196···-0.4529·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2365···-3.0560····0.2147·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2365···-3.0560····0.2147·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8661···-4.2110···-0.5171·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8661···-4.2110···-0.5171·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-Octadec-9-enoic·acid | 1 | (Z)-Octadec-9-enoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·54·53··0··0··0··0··0··0··0··0999·V2000 | 3 | ·54·53··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····7.2115····0.5187····3.5220·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····7.2115····0.5187····3.5220·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····6.8089····0.6768····2.0732·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····6.8089····0.6768····2.0732·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····5.4450····0.0615····1.8045·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····5.4450····0.0615····1.8045·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····5.0390····0.2246····0.3488·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····5.0390····0.2246····0.3488·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····3.6718···-0.3855····0.0862·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····3.6718···-0.3855····0.0862·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexadecanoic·acid | 1 | Hexadecanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 | 3 | ·50·49··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-1.8852···-3.8451···-0.8644·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-1.8852···-3.8451···-0.8644·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-2.1010···-5.2089···-0.2287·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-2.1010···-5.2089···-0.2287·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.8923···-6.1228···-1.1513·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.8923···-6.1228···-1.1513·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.1053···-7.4847···-0.5112·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.1053···-7.4847···-0.5112·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.8841···-8.4226···-1.3945·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.8841···-8.4226···-1.3945·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentanoic·acid | 1 | Pentanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.6535···-0.1295····0.0362·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6535···-0.1295····0.0362·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3403····0.6091····0.1623·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3403····0.6091····0.1623·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1591···-0.3215···-0.0651·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1591···-0.3215···-0.0651·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1551····0.4306····0.0638·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1551····0.4306····0.0638·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.3531···-0.4548···-0.1529·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.3531···-0.4548···-0.1529·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octadecanoic·acid | 1 | Octadecanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·56·55··0··0··0··0··0··0··0··0999·V2000 | 3 | ·56·55··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···10.6978···-0.1241···-0.0048·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···10.6978···-0.1241···-0.0048·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····9.4272····0.6946···-0.0395·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····9.4272····0.6946···-0.0395·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····8.1925···-0.1916····0.0003·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····8.1925···-0.1916····0.0003·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····6.9160····0.6330···-0.0348·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····6.9160····0.6330···-0.0348·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····5.6832···-0.2552····0.0057·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····5.6832···-0.2552····0.0057·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Bromopropane | 1 | 1-Bromopropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2126···-0.0327····0.0160·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2126···-0.0327····0.0160·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3027···-1.3375···-0.9508·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3027···-1.3375···-0.9508·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4550···-0.1222····1.0859·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4550···-0.1222····1.0859·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1987···-0.4081···-0.3223·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1987···-0.4081···-0.3223·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5046····0.9698···-0.3321·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5046····0.9698···-0.3321·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloro-1,1,2,2,2-pentafluoroethane | 1 | 1-Chloro-1,1,2,2,2-pentafluoroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.6314····0.3315···-0.3510·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.6314····0.3315···-0.3510·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5860···-0.3425····0.4307·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5860···-0.3425····0.4307·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.9923···-0.3828···-1.4297·F···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.9923···-0.3828···-1.4297·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.7233····0.4447····0.4231·F···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.7233····0.4447····0.4231·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3295····1.5678···-0.7805·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3295····1.5678···-0.7805·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chlorobutane | 1 | 1-Chlorobutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8650····0.5824···-0.0413·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8650····0.5824···-0.0413·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7083···-0.3875····0.0405·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7083···-0.3875····0.0405·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6270····0.3358···-0.0352·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6270····0.3358···-0.0352·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.7795···-0.6382····0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.7795···-0.6382····0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.3066····0.2710···-0.0455·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.3066····0.2710···-0.0455·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chlorodecane | 1 | 1-Chlorodecane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 | 3 | ·32·31··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9317···-0.2541····0.0363·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9317···-0.2541····0.0363·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5999····0.4748···-0.0399·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5999····0.4748···-0.0399·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5665···-0.4965····0.0420·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5665···-0.4965····0.0420·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8984····0.2321···-0.0341·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8984····0.2321···-0.0341·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-3.0640···-0.7401····0.0478·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-3.0640···-0.7401····0.0478·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloroheptane | 1 | 1-Chloroheptane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.7989····0.0181····0.0237·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.7989····0.0181····0.0237·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4731····0.7412···-0.0519·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4731····0.7412···-0.0519·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3051···-0.2286····0.0297·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3051···-0.2286····0.0297·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0266····0.5003···-0.0464·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0266····0.5003···-0.0464·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1925···-0.4714····0.0356·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1925···-0.4714····0.0356·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chlorohexane | 1 | 1-Chlorohexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.1037····0.7091···-0.0447·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1037····0.7091···-0.0447·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.9440···-0.2576····0.0368·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.9440···-0.2576····0.0368·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6097····0.4671···-0.0391·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6097····0.4671···-0.0391·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5546···-0.5065····0.0430·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5546···-0.5065····0.0430·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.8865····0.2222···-0.0330·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.8865····0.2222···-0.0330·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chlorononane | 1 | 1-Chlorononane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 | 3 | ·29·28··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5510···-0.1234····0.0283·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5510···-0.1234····0.0283·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2196····0.6060···-0.0479·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2196····0.6060···-0.0479·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0527···-0.3647····0.0340·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0527···-0.3647····0.0340·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2789····0.3646···-0.0422·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2789····0.3646···-0.0422·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.4449···-0.6070····0.0397·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.4449···-0.6070····0.0397·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chlorooctane | 1 | 1-Chlorooctane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·26·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.1864···-0.1330····0.0339·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1864···-0.1330····0.0339·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8528····0.5930···-0.0426·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8528····0.5930···-0.0426·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6871···-0.3789····0.0394·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6871···-0.3789····0.0394·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6452····0.3492···-0.0367·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6452····0.3492···-0.0367·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.8106···-0.6232····0.0453·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.8106···-0.6232····0.0453·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloropentane | 1 | 1-Chloropentane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5550···-0.0746····0.0239·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5550···-0.0746····0.0239·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2287····0.6473···-0.0515·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2287····0.6473···-0.0515·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0620···-0.3239····0.0303·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0620···-0.3239····0.0303·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2692····0.4059···-0.0459·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2692····0.4059···-0.0459·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.4255···-0.5638····0.0359·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.4255···-0.5638····0.0359·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-Chloropropane | 1 | 1-Chloropropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3174···-0.1395····0.0217·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3174···-0.1395····0.0217·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0090····0.5823···-0.0538·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0090····0.5823···-0.0538·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1648···-0.3886····0.0281·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1648···-0.3886····0.0281·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.6899····0.5236···-0.0653·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.6899····0.5236···-0.0653·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4229···-0.6971····0.9618·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4229···-0.6971····0.9618·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,1-Trichloroethane | 1 | 1,1,1-Trichloroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.5563····0.2834····0.2229·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.5563····0.2834····0.2229·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7034···-0.3583···-0.2818·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7034···-0.3583···-0.2818·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.9551···-0.7309···-0.1106·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.9551···-0.7309···-0.1106·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4761····0.5438····1.9614·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4761····0.5438····1.9614·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8197····1.8428···-0.5485·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8197····1.8428···-0.5485·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,1,2,2-Pentafluoroethane | 1 | 1,1,1,2,2-Pentafluoroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7689···-0.0245···-0.0186·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7689···-0.0245···-0.0186·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.8348···-0.0328····0.0379·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.8348···-0.0328····0.0379·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2526···-0.9505···-0.9004·F···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2526···-0.9505···-0.9004·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3237···-0.3370····1.1912·F···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3237···-0.3370····1.1912·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3097····1.1720···-0.3880·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3097····1.1720···-0.3880·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,1,2,2,2-Hexafluoroethane | 1 | 1,1,1,2,2,2-Hexafluoroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6482····1.2130···-1.1578·F···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6482····1.2130···-1.1578·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6985····0.1227···-0.3784·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6985····0.1227···-0.3784·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7034····0.2969····0.4926·F···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7034····0.2969····0.4926·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0205···-0.9173···-1.1615·F···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0205···-0.9173···-1.1615·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6985···-0.1227····0.3784·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6985···-0.1227····0.3784·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,2,2-Tetrachloroethane | 1 | 1,1,2,2-Tetrachloroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6882····0.0765···-0.2994·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6882····0.0765···-0.2994·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.6882···-0.0764····0.2993·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.6882···-0.0764····0.2993·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.3790····1.6188····0.2047·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.3790····1.6188····0.2047·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.7392···-1.2002····0.3133·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.7392···-1.2002····0.3133·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7395····1.2000···-0.3135·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7395····1.2000···-0.3135·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3-Dichloropropane | 1 | 1,3-Dichloropropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2241···-0.3871····0.0085·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2241···-0.3871····0.0085·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0331····0.5440····0.0146·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0331····0.5440····0.0146·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2620···-0.2348···-0.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2620···-0.2348···-0.0255·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.6181····0.9131···-0.0144·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.6181····0.9131···-0.0144·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7093····0.5868····0.0587·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7093····0.5868····0.0587·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,4-Dichlorobut-2-yne | 1 | 1,4-Dichlorobut-2-yne |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.5929····0.0109···-0.0636·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.5929····0.0109···-0.0636·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5929···-0.0104····0.0642·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5929···-0.0104····0.0642·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0148····0.0362···-0.2169·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0148····0.0362···-0.2169·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0148···-0.0362····0.2170·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0148···-0.0362····0.2170·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7782····0.0593····1.3981·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7782····0.0593····1.3981·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Bromo-2-methylpropane | 1 | 2-Bromo-2-methylpropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1748···-0.0375···-0.1381·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1748···-0.0375···-0.1381·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0086···-0.0022···-1.0600·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0086···-0.0022···-1.0600·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.6931···-0.3629···-1.3376·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.6931···-0.3629···-1.3376·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1998···-1.2104····0.7975·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1998···-1.2104····0.7975·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5021····1.2783····0.5048·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5021····1.2783····0.5048·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Bromopropane | 1 | 2-Bromopropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2588···-0.0023····0.2897·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2588···-0.0023····0.2897·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1560····0.4778····0.2277·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1560····0.4778····0.2277·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1503···-0.5302···-0.2532·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1503···-0.5302···-0.2532·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1335····1.8338···-1.1911·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1335····1.8338···-1.1911·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5789···-0.4307···-0.6697·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5789···-0.4307···-0.6697·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Chloro-2-methylpropane | 1 | 2-Chloro-2-methylpropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9910···-0.9974···-0.3688·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9910···-0.9974···-0.3688·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0835····0.0683···-0.3060·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0835····0.0683···-0.3060·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.3322···-0.4299····0.3917·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.3322···-0.4299····0.3917·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.4316····1.3534····0.3086·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.4316····1.3534····0.3086·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5483····0.4487···-2.0099·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5483····0.4487···-2.0099·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Chloropropane | 1 | 2-Chloropropane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2544····0.0006····0.2768·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2544····0.0006····0.2768·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1528····0.5319····0.1602·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1528····0.5319····0.1602·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1422···-0.5256···-0.2629·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1422···-0.5256···-0.2629·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1531····1.8186···-1.0933·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1531····1.8186···-1.0933·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5995···-0.4411···-0.6677·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5995···-0.4411···-0.6677·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Bromobutane | 1 | (2S)-2-Bromobutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8778····0.3861····0.0612·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8778····0.3861····0.0612·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6128···-0.4341····0.0132·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.6128···-0.4341····0.0132·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6055····0.4567···-0.1278·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6055····0.4567···-0.1278·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8968···-0.2666····0.1546·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8968···-0.2666····0.1546·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7774···-0.2685····0.1603·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7774···-0.2685····0.1603·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (2S)-2-Chlorobutane | 1 | (2S)-2-Chlorobutane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 | 3 | ·14·13··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.8854····0.3709····0.0459·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8854····0.3709····0.0459·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6101···-0.4366····0.0199·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.6101···-0.4366····0.0199·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6078····0.4575···-0.1208·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6078····0.4575···-0.1208·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8967···-0.2763····0.1433·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8967···-0.2763····0.1433·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.7765···-0.2981····0.1197·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.7765···-0.2981····0.1197·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 3-Chloropropene | 1 | 3-Chloropropene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3912···-0.1779····0.1854·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3912···-0.1779····0.1854·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2777····0.4307···-0.2057·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2777····0.4307···-0.2057·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0594···-0.1962···-0.1100·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0594···-0.1962···-0.1100·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.1678····0.9486····0.6918·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.1678····0.9486····0.6918·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.3696····0.2855····0.1015·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.3696····0.2855····0.1015·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (R)-2-(Chloromethyl)oxirane | 1 | (R)-2-(Chloromethyl)oxirane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·10·10··0··0··1··0··0··0··0··0999·V2000 | 3 | ·10·10··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.4075····0.2503···-0.0240·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4075····0.2503···-0.0240·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1173···-0.4278····0.2804·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.1173···-0.4278····0.2804·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7797····0.4011····1.2511·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7797····0.4011····1.2511·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1682····0.0896···-0.2999·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1682····0.0896···-0.2999·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.5319···-0.6592····0.5570·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.5319···-0.6592····0.5570·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bromocyclohexane | 1 | Bromocyclohexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9492····0.3529····1.0241·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9492····0.3529····1.0241·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4391····0.9257····0.9914·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4391····0.9257····0.9914·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4753····0.0393····0.3501·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4753····0.0393····0.3501·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2624····2.5012···-0.1755·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2624····2.5012···-0.1755·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4469···-0.0299···-0.3640·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4469···-0.0299···-0.3640·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bromoethane | 1 | Bromoethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6412····0.2479····0.2500·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6412····0.2479····0.2500·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7114···-1.0696···-0.7279·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7114···-1.0696···-0.7279·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8661····0.1244····1.3199·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8661····0.1244····1.3199·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7662···-0.0718···-0.1178·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7662···-0.0718···-0.1178·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9751····1.2458···-0.0716·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9751····1.2458···-0.0716·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bromoform | 1 | Bromoform |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2114···-0.0293···-0.2471·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2114···-0.0293···-0.2471·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.2867···-1.1504···-0.1941·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.2867···-1.1504···-0.1941·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8173···-0.2986····1.5034·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8173···-0.2986····1.5034·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6613····1.6062····0.0134·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6613····1.6062····0.0134·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9192···-0.1278···-1.0756·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9192···-0.1278···-1.0756·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bromomethane | 1 | Bromomethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.1045····0.1287····0.0784·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1045····0.1287····0.0784·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0074···-1.2406···-0.7558·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0074···-1.2406···-0.7558·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0392····0.0789····1.1581·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0392····0.0789····1.1581·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1456···-0.0695···-0.1775·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1456···-0.0695···-0.1775·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2035····1.1025···-0.3031·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2035····1.1025···-0.3031·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bromotrifluoromethane | 1 | Bromotrifluoromethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0633····0.0727····0.0463·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0633····0.0727····0.0463·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0976···-1.2599···-0.8019·Br··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0976···-1.2599···-0.8019·Br··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0320···-0.5195····0.7493·F···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0320···-0.5195····0.7493·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6370····0.8556···-0.8709·F···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6370····0.8556···-0.8709·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6347····0.8511····0.8772·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6347····0.8511····0.8772·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chloro-(chloromethoxy)methane | 1 | Chloro-(chloromethoxy)methane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102403D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7905····0.6084····0.6411·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7905····0.6084····0.6411·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3184····0.7553···-0.1952·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3184····0.7553···-0.1952·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8646···-0.4326···-0.6866·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8646···-0.4326···-0.6866·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.2345····0.0919···-0.3074·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.2345····0.0919···-0.3074·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7120···-1.3305····0.6276·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7120···-1.3305····0.6276·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chlorocyclohexane | 1 | Chlorocyclohexane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9520····0.3772····1.0022·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9520····0.3772····1.0022·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4355····0.9831····0.9482·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4355····0.9831····0.9482·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4721····0.0455····0.3463·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4721····0.0455····0.3463·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3527····2.4752···-0.0567·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3527····2.4752···-0.0567·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4580···-0.0521···-0.3689·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4580···-0.0521···-0.3689·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chloroethane | 1 | Chloroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··7··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6431····0.4428···-0.0366·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6431····0.4428···-0.0366·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4945···-0.5350····0.0461·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4945···-0.5350····0.0461·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.0345····0.3573···-0.0461·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.0345····0.3573···-0.0461·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6219····1.0083···-0.9773·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6219····1.0083···-0.9773·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6099····1.1715····0.7839·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6099····1.1715····0.7839·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chloroform | 1 | Chloroform |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0707···-0.0419····0.1182·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0707···-0.0419····0.1182·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0831····1.7037····0.0862·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0831····1.7037····0.0862·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.5350···-0.7437····0.0861·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.5350···-0.7437····0.0861·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6165···-0.3658····1.0306·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6165···-0.3658····1.0306·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9309···-0.5522···-1.3211·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9309···-0.5522···-1.3211·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chloromethane | 1 | Chloromethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1115···-0.0648····0.0067·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1115···-0.0648····0.0067·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.4117····0.8208···-0.0851·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.4117····0.8208···-0.0851·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.1680···-0.6125····0.9521·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.1680···-0.6125····0.9521·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1797···-0.7761···-0.8217·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1797···-0.7761···-0.8217·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9524····0.6325···-0.0521·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9524····0.6325···-0.0521·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Dichloromethane | 1 | Dichloromethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1339···-0.0794···-0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1339···-0.0794···-0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0303····1.6706····0.0034·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0303····1.6706····0.0034·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4807···-0.7741····0.0033·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4807···-0.7741····0.0033·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.6915···-0.4103····0.8910·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.6915···-0.4103····0.8910·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.6856···-0.4068···-0.8972·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.6856···-0.4068···-0.8972·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Difluoromethane | 1 | Difluoromethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0677···-0.7391····0.0203·F···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0677···-0.7391····0.0203·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0002····0.0851···-0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0002····0.0851···-0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0643···-0.7440····0.0199·F···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0643···-0.7440····0.0199·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0014····0.6743···-0.9292·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0014····0.6743···-0.9292·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0018····0.7238····0.8913·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0018····0.7238····0.8913·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tetrachloromethane | 1 | Tetrachloromethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 | 3 | ··5··4··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.0000···-0.0000····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.0000···-0.0000····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1396····1.7409···-0.0078·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1396····1.7409···-0.0078·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.5948···-0.7119···-0.0079·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.5948···-0.7119···-0.0079·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8577···-0.5089····1.4338·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8577···-0.5089····1.4338·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8767···-0.5201···-1.4182·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8767···-0.5201···-1.4182·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Pyrazole | 1 | 1H-Pyrazole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8566····0.5563···-0.0345·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8566····0.5563···-0.0345·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5921···-0.8120····0.0086·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5921···-0.8120····0.0086·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8191···-0.9544····0.0445·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8191···-0.9544····0.0445·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.8143····1.0744···-0.0700·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.8143····1.0744···-0.0700·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3225···-1.6160····0.0134·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3225···-1.6160····0.0134·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Pyridine-2-thione | 1 | 1H-Pyridine-2-thione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2933····0.4376···-0.0619·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2933····0.4376···-0.0619·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.0016···-0.9676····0.0247·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.0016···-0.9676····0.0247·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3616···-1.2959····0.0830·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3616···-1.2959····0.0830·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3699···-0.3419····0.0592·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3699···-0.3419····0.0592·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.0573····0.9864···-0.0240·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.0573····0.9864···-0.0240·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Pyrrole | 1 | 1H-Pyrrole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·10·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.9437····0.6016···-0.3457·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.9437····0.6016···-0.3457·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3012····1.1606···-0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3012····1.1606···-0.0470·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1398····0.1146····0.3199·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1398····0.1146····0.3199·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3972···-1.0944····0.2435·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3972···-1.0944····0.2435·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.8929···-0.7833···-0.1697·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.8929···-0.7833···-0.1697·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,2-Oxazole | 1 | 1,2-Oxazole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.7827····0.7858····0.0312·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7827····0.7858····0.0312·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5242···-0.5533···-0.1077·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5242···-0.5533···-0.1077·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.9123···-0.6763···-0.0078·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.9123···-0.6763···-0.0078·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.6968····1.3748····0.0284·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.6968····1.3748····0.0284·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2282···-1.3660···-0.2607·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2282···-1.3660···-0.2607·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,2-Thiazole | 1 | 1,2-Thiazole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8426····0.7619···-0.3130·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8426····0.7619···-0.3130·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4250···-0.5384···-0.2619·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4250···-0.5384···-0.2619·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.7924····1.0994···-0.7253·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.7924····1.0994···-0.7253·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9854···-1.3999···-0.6249·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9854···-1.3999···-0.6249·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3364····1.8130····0.3642·S···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3364····1.8130····0.3642·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3-Oxazole | 1 | 1,3-Oxazole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8042····0.5831···-0.2839·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8042····0.5831···-0.2839·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6317···-0.7698···-0.3941·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6317···-0.7698···-0.3941·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5876····1.2889···-0.5417·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5876····1.2889···-0.5417·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2739···-1.5512···-0.7951·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2739···-1.5512···-0.7951·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3225····1.1239····0.3032·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3225····1.1239····0.3032·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3-Thiazole | 1 | 1,3-Thiazole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··8··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9072····0.6182···-0.3260·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9072····0.6182···-0.3260·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6131···-0.7167···-0.3784·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6131···-0.7167···-0.3784·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.8287····1.0765···-0.6811·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.8287····1.0765···-0.6811·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2357···-1.5219···-0.7738·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2357···-1.5219···-0.7738·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3760····1.5320····0.3846·S···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3760····1.5320····0.3846·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-4-carboxamide | 1 | Pyridine-4-carboxamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3584····1.4474···-0.9278·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3584····1.4474···-0.9278·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0809····1.2141···-0.4186·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0809····1.2141···-0.4186·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1499····0.0384····0.2920·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1499····0.0384····0.2920·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8955···-0.8670····0.4797·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8955···-0.8670····0.4797·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1511···-0.5741···-0.0585·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1511···-0.5741···-0.0585·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-4-carboxylic·acid | 1 | Pyridine-4-carboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6315····1.3606···-0.0516·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6315····1.3606···-0.0516·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.3110····1.2282····0.3798·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.3110····1.2282····0.3798·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3490····0.0150····0.1700·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3490····0.0150····0.1700·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3277···-1.0325···-0.4585·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3277···-1.0325···-0.4585·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.6484···-0.8326···-0.8631·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.6484···-0.8326···-0.8631·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-3-carboxamide | 1 | Pyridine-3-carboxamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8126····0.1282···-1.0025·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8126····0.1282···-1.0025·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3310····0.7691····0.1226·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3310····0.7691····0.1226·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5310····1.1313····1.1537·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5310····1.1313····1.1537·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2036····0.8690····1.1070·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2036····0.8690····1.1070·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3636····0.2059····0.0121·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3636····0.2059····0.0121·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-3-carboxylic·acid | 1 | Pyridine-3-carboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5587····1.1900····0.3491·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5587····1.1900····0.3491·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.2077····1.1671····0.0202·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.2077····1.1671····0.0202·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4445···-0.0646···-0.0997·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4445···-0.0646···-0.0997·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2836···-1.2431····0.1171·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2836···-1.2431····0.1171·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5958···-1.2059····0.4368·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5958···-1.2059····0.4368·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-2-carboxamide | 1 | Pyridine-2-carboxamide |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4930····1.3111····0.6735·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4930····1.3111····0.6735·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1734····1.3099····0.2248·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1734····1.3099····0.2248·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.4222····0.0965···-0.1315·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.4222····0.0965···-0.1315·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2668···-1.0759···-0.0461·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2668···-1.0759···-0.0461·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.1879····0.1113····0.7577·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.1879····0.1113····0.7577·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-2-carboxylic·acid | 1 | Pyridine-2-carboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4028····1.1992····0.1453·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4028····1.1992····0.1453·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.0350····1.1324···-0.1118·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.0350····1.1324···-0.1118·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6045···-0.1062···-0.0190·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6045···-0.1062···-0.0190·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0679···-1.2348····0.3263·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0679···-1.2348····0.3263·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0909····0.0416····0.4901·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0909····0.0416····0.4901·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine-2-thiol | 1 | Pyridine-2-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1147····0.5025····0.0021·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1147····0.5025····0.0021·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.7472···-0.8497···-0.0186·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.7472···-0.8497···-0.0186·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5635···-1.2158···-0.0173·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5635···-1.2158···-0.0173·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.5279···-0.2716····0.0042·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.5279···-0.2716····0.0042·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2175····1.0888····0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2175····1.0888····0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyridine | 1 | Pyridine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4670····0.2128···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4670····0.2128···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8038···-1.0148····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8038···-1.0148····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5877···-1.0312···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5877···-1.0312···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2828····0.1743···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2828····0.1743···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.5645····1.3706····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.5645····1.3706····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,5-Dihydro-2H-pyrrol-2-one | 1 | 1,5-Dihydro-2H-pyrrol-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2608····1.1586···-0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2608····1.1586···-0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1398···-0.0607···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1398···-0.0607···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.0387····0.8196····0.0259·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.0387····0.8196····0.0259·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1659···-0.6668····0.0234·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1659···-0.6668····0.0234·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1575···-1.1771···-0.0076·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1575···-1.1771···-0.0076·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (Z)-4-Hydroxypent-3-en-2-one | 1 | (Z)-4-Hydroxypent-3-en-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5712···-0.2160···-0.0298·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5712···-0.2160···-0.0298·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2616····0.5033····0.1025·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2616····0.5033····0.1025·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0508···-0.2999···-0.0535·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0508···-0.2999···-0.0535·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1943····0.2402····0.0427·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1943····0.2402····0.0427·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.4426···-0.5599···-0.1168·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.4426···-0.5599···-0.1168·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propanone | 1 | Propanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.8472····0.0843····1.2375·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.8472····0.0843····1.2375·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2377····0.0632····0.3249·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2377····0.0632····0.3249·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4644····0.9708···-0.2496·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4644····0.9708···-0.2496·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5617···-0.7982···-0.2736·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5617···-0.7982···-0.2736·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2376···-0.0220····0.6092·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2376···-0.0220····0.6092·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butanone | 1 | Butanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9745···-0.1996···-0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9745···-0.1996···-0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6434····0.5036····0.0673·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6434····0.5036····0.0673·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5587···-0.4154····0.0291·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5587···-0.4154····0.0291·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.8889····0.2950···-0.0464·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.8889····0.2950···-0.0464·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5627····1.7134····0.1547·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5627····1.7134····0.1547·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohex-2-en-1-one | 1 | Cyclohex-2-en-1-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.4511····0.4706···-0.0144·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.4511····0.4706···-0.0144·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3636···-0.8451···-0.2274·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3636···-0.8451···-0.2274·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0621···-1.5555···-0.2148·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0621···-1.5555···-0.2148·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0278···-2.7280···-0.5310·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0278···-2.7280···-0.5310·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2682····1.3285····0.2567·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2682····1.3285····0.2567·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexanone | 1 | Cyclohexanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2497····0.6102····0.3319·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2497····0.6102····0.3319·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2727···-0.8327···-0.1456·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2727···-0.8327···-0.1456·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0387···-1.5253····0.1613·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0387···-1.5253····0.1613·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2854···-0.7808···-0.2694·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2854···-0.7808···-0.2694·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.2502····0.6607····0.2115·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.2502····0.6607····0.2115·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopent-2-en-1-one | 1 | Cyclopent-2-en-1-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.1980····1.1149····0.0114·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.1980····1.1149····0.0114·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1440···-0.0924···-0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1440···-0.0924···-0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2272···-1.3099···-0.0135·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2272···-1.3099···-0.0135·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1826····0.5335····0.0062·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1826····0.5335····0.0062·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1747···-0.8065···-0.0077·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1747···-0.8065···-0.0077·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclopentanone | 1 | Cyclopentanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·14·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.0136····0.6152···-0.2536·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.0136····0.6152···-0.2536·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8162···-0.8921···-0.0899·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8162···-0.8921···-0.0899·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6869···-1.1415···-0.0437·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6869···-1.1415···-0.0437·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3244····0.2002····0.2496·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3244····0.2002····0.2496·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2696····1.2863····0.2227·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2696····1.2863····0.2227·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptan-2-one | 1 | Heptan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.9970···-0.0657····2.2196·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.9970···-0.0657····2.2196·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.4352···-0.0682····1.2770·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.4352···-0.0682····1.2770·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.7717····0.7979····0.6918·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.7717····0.7979····0.6918·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.7289···-0.9694····0.7224·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.7289···-0.9694····0.7224·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.9444···-0.0277····1.5267·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.9444···-0.0277····1.5267·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptan-3-one | 1 | Heptan-3-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.9095···-0.0044····2.4841·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.9095···-0.0044····2.4841·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.4319···-0.0007····1.4961·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.4319···-0.0007····1.4961·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.7916····0.8877····0.9601·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.7916····0.8877····0.9601·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.7985···-0.8804····0.9504·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.7985···-0.8804····0.9504·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.9247···-0.0074····1.6151·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.9247···-0.0074····1.6151·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptan-4-one | 1 | Heptan-4-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.1492····0.1599····2.2027·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.1492····0.1599····2.2027·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.5593····0.0853····1.2803·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.5593····0.0853····1.2803·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.8582····0.9197····0.6318·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.8582····0.9197····0.6318·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.8575···-0.8430····0.7749·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.8575···-0.8430····0.7749·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0767····0.1098····1.5779·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0767····0.1098····1.5779·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,1,3,3,3-Hexafluoropropanone | 1 | 1,1,1,3,3,3-Hexafluoropropanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2270····0.2517····0.4023·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2270····0.2517····0.4023·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.1905····0.7298···-0.0879·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.1905····0.7298···-0.0879·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.1704···-0.4682···-0.3759·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.1704···-0.4682···-0.3759·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4904····1.8781···-0.2271·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4904····1.8781···-0.2271·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6917···-1.2998···-1.3224·F···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6917···-1.2998···-1.3224·F···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexan-2-one | 1 | Hexan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.4414····0.1932····1.9318·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.4414····0.1932····1.9318·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.9221····0.1475····0.9662·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.9221····0.1475····0.9662·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.2164····1.0363····0.3922·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.2164····1.0363····0.3922·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.3058···-0.7293····0.4277·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.3058···-0.7293····0.4277·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4234····0.0751····1.1523·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4234····0.0751····1.1523·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexan-3-one | 1 | Hexan-3-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.6454···-0.0352····1.7317·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.6454···-0.0352····1.7317·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.0276····0.0378····0.8276·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.0276····0.0378····0.8276·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.2724····0.9905····0.3393·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.2724····0.9905····0.3393·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····3.3429···-0.7664····0.1494·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····3.3429···-0.7664····0.1494·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.5562···-0.0576····1.1639·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.5562···-0.0576····1.1639·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | But-3-en-2-one | 1 | But-3-en-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·10··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9120····1.4882····0.3912·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9120····1.4882····0.3912·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5417····0.3423····0.2065·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5417····0.3423····0.2065·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8005····0.0040···-0.3282·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8005····0.0040···-0.3282·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.7310····0.9152···-0.5961·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.7310····0.9152···-0.5961·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4223···-0.8405····0.5068·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4223···-0.8405····0.5068·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexa-2,4-diene-1,6-dione | 1 | Cyclohexa-2,4-diene-1,6-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8550····1.1172···-0.1016·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8550····1.1172···-0.1016·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.3915···-0.2215····0.0631·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.3915···-0.2215····0.0631·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5939···-1.2942····0.1613·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5939···-1.2942····0.1613·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8819···-1.1702····0.1068·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8819···-1.1702····0.1068·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4477····0.2415···-0.0668·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4477····0.2415···-0.0668·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octan-2-one | 1 | Octan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3458····0.3436····1.7588·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3458····0.3436····1.7588·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5570····0.1814····0.2624·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5570····0.1814····0.2624·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7104···-0.3065···-0.4219·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7104···-0.3065···-0.4219·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4993···-0.4545···-1.9178·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4993···-0.4545···-1.9178·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7164···-0.9387···-2.6751·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7164···-0.9387···-2.6751·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octan-3-one | 1 | Octan-3-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4164····0.3881····1.7684·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4164····0.3881····1.7684·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6816····0.1773····0.2860·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6816····0.1773····0.2860·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5786···-0.2658···-0.4348·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5786···-0.2658···-0.4348·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4051···-0.4735···-1.9263·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4051···-0.4735···-1.9263·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6647···-0.9412···-2.6299·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6647···-0.9412···-2.6299·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octan-4-one | 1 | Octan-4-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·25·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3589····0.4370····1.8642·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3589····0.4370····1.8642·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5595····0.1831····0.3812·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5595····0.1831····0.3812·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7070···-0.1837···-0.3662·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7070···-0.1837···-0.3662·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5034···-0.3742···-1.8561·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5034···-0.3742···-1.8561·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7266···-0.8891···-2.5937·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7266···-0.8891···-2.5937·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cyclohexa-2,5-diene-1,4-dione | 1 | Cyclohexa-2,5-diene-1,4-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8961····1.1312···-0.1021·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8961····1.1312···-0.1021·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.4073···-0.2548····0.0673·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.4073···-0.2548····0.0673·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.5802···-1.2989····0.1615·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.5802···-1.2989····0.1615·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.8960···-1.1312····0.1021·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.8960···-1.1312····0.1021·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4074····0.2548···-0.0672·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4074····0.2548···-0.0672·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentan-2-one | 1 | Pentan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.1049····0.1725····1.6811·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1049····0.1725····1.6811·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.5015····0.1064····0.7665·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.5015····0.1064····0.7665·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7724····0.9569····0.1271·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7724····0.9569····0.1271·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.7931···-0.8115····0.2398·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.7931···-0.8115····0.2398·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0200····0.1104····1.0438·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0200····0.1104····1.0438·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentan-3-one | 1 | Pentan-3-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.8527···-0.2923····1.9054·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.8527···-0.2923····1.9054·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3866···-0.2020····0.9158·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3866···-0.2020····0.9158·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.7997····0.6950····0.4363·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.7997····0.6950····0.4363·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.7074···-1.0659····0.3191·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.7074···-1.0659····0.3191·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8828···-0.1309····1.0325·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8828···-0.1309····1.0325·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyran-2-one | 1 | Pyran-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5413····0.4056···-0.0000·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5413····0.4056···-0.0000·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1621···-0.9305····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1621···-0.9305····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.2565···-1.2895····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.2565···-1.2895····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1818···-0.3070····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1818···-0.3070····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7546····1.0656···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7546····1.0656···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyran-4-one | 1 | Pyran-4-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·11·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.5541····0.3837····0.0000·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.5541····0.3837····0.0000·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1438···-0.9200····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1438···-0.9200····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1437···-1.3079····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1437···-1.3079····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2212···-0.3015···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2212···-0.3015···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7360····1.0907····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7360····1.0907····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pyrrol-2-one | 1 | Pyrrol-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4511····0.9194···-0.0067·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4511····0.9194···-0.0067·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2452···-0.3440···-0.0288·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2452···-0.3440···-0.0288·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8542····0.6003····0.0210·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8542····0.6003····0.0210·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9428···-0.9105····0.0176·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9428···-0.9105····0.0176·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.4770···-1.3938···-0.0155·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.4770···-1.3938···-0.0155·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Porphyrin | 1 | Porphyrin |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·38·42··0··0··0··0··0··0··0··0999·V2000 | 3 | ·38·42··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.9073····1.9328···-0.0042·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.9073····1.9328···-0.0042·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.3392····0.6450···-0.0031·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.3392····0.6450···-0.0031·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.1514···-0.2232····0.0055·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.1514···-0.2232····0.0055·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.4334····1.9081····0.0060·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.4334····1.9081····0.0060·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0026····0.6436····0.0121·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0026····0.6436····0.0121·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic·acid | 1 | (4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·26·28··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·28··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····4.6444····0.7067···-0.0204·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.6444····0.7067···-0.0204·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.5173···-0.4137····0.8311·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.5173···-0.4137····0.8311·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····3.2803···-0.9987····1.0235·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····3.2803···-0.9987····1.0235·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.1726···-0.4561····0.3588·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.1726···-0.4561····0.3588·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.3015····0.6661···-0.4950·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.3015····0.6661···-0.4950·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-[(1R)-1-Hydroxy-2-methylaminoethyl]benzene-1,2-diol | 1 | 4-[(1R)-1-Hydroxy-2-methylaminoethyl]benzene-1,2-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·26·26··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·26··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.8463····0.1874····1.0026·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.8463····0.1874····1.0026·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.0621···-1.1322····0.5875·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.0621···-1.1322····0.5875·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1170···-1.7579···-0.2556·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1170···-1.7579···-0.2556·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9772···-1.0640···-0.6688·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9772···-1.0640···-0.6688·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7779····0.2511···-0.2516·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7779····0.2511···-0.2516·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 8-Benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one | 1 | 8-Benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·53·57··0··0··0··0··0··0··0··0999·V2000 | 3 | ·53·57··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····6.5320····3.4900···-1.9402·O···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····6.5320····3.4900···-1.9402·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····5.3012····2.9532···-1.6850·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····5.3012····2.9532···-1.6850·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····4.1411····3.3525···-2.3634·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····4.1411····3.3525···-2.3634·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.9284····2.7611···-2.0360·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.9284····2.7611···-2.0360·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.8705····1.7736···-1.0504·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.8705····1.7736···-1.0504·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-[(1R)-2-Amino-1-hydroxyethyl]benzene-1,2-diol | 1 | 4-[(1R)-2-Amino-1-hydroxyethyl]benzene-1,2-diol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 | 3 | ·23·23··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.2689····0.2273····1.1151·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2689····0.2273····1.1151·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4466···-1.0922····0.6822·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4466···-1.0922····0.6822·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4711···-1.6878···-0.1484·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4711···-1.6878···-0.1484·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3394···-0.9644···-0.5315·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3394···-0.9644···-0.5315·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1778····0.3503···-0.0959·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1778····0.3503···-0.0959·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,1,1-Trichloroacetonitrile | 1 | 1,1,1-Trichloroacetonitrile |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 | 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3877···-0.0291····0.0036·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3877···-0.0291····0.0036·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.0574····0.0795···-0.0099·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.0574····0.0795···-0.0099·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.2155····0.1664···-0.0207·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.2155····0.1664···-0.0207·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9964····0.1847···-1.6367·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9964····0.1847···-1.6367·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8396···-1.6222····0.6076·Cl··0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8396···-1.6222····0.6076·Cl··0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acetonitrile | 1 | Acetonitrile |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 | 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4818···-0.0078····0.0003·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4818···-0.0078····0.0003·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9584····0.0155···-0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9584····0.0155···-0.0005·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.1177····0.0342···-0.0012·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.1177····0.0342···-0.0012·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8682····0.2280····1.0006·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8682····0.2280····1.0006·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8772····0.7310···-0.7092·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8772····0.7310···-0.7092·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butanenitrile | 1 | Butanenitrile |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.3552····0.4419···-0.1946·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.3552····0.4419···-0.1946·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9734···-0.2238····0.1441·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9734···-0.2238····0.1441·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.0901····0.6536···-0.1390·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.0901····0.6536···-0.1390·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.9864····1.3532···-0.3648·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.9864····1.3532···-0.3648·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3715····0.7363···-1.2623·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3715····0.7363···-1.2623·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylpropanenitrile | 1 | 2-Methylpropanenitrile |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0167····0.2588···-0.3896·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0167····0.2588···-0.3896·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.2832···-0.3880····0.0685·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.2832···-0.3880····0.0685·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.0220····0.3316···-1.5060·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.0220····0.3316···-1.5060·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2232···-0.5480····0.0699·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2232···-0.5480····0.0699·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1036····1.6217····0.1181·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.1036····1.6217····0.1181·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Propanenitrile | 1 | Propanenitrile |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9911····0.1731···-0.0468·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9911····0.1731···-0.0468·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3523···-0.5057····0.1242·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3523···-0.5057····0.1242·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.4466····0.4185···-0.0938·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.4466····0.4185···-0.0938·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.3231····1.1565···-0.2681·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.3231····1.1565···-0.2681·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1165····0.5838···-1.0570·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1165····0.5838···-1.0570·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Nitroethane | 1 | Nitroethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.0733····0.2321····0.5550·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.0733····0.2321····0.5550·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.8451···-0.9921····0.5606·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.8451···-0.9921····0.5606·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.3531···-2.0929····0.6965·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.3531···-2.0929····0.6965·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.0408···-0.8270····0.4369·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.0408···-0.8270····0.4369·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9381····0.0558····1.2300·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.9381····0.0558····1.2300·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Nitromethane | 1 | Nitromethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 | 3 | ··7··6··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2971····0.5871···-0.0097·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2971····0.5871···-0.0097·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.3854···-0.7483····0.0192·N···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.3854···-0.7483····0.0192·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2893···-1.7418····0.0292·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2893···-1.7418····0.0292·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.5856···-0.7843····0.0276·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.5856···-0.7843····0.0276·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1096····0.5827····0.7596·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1096····0.5827····0.7596·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 7H-Purin-6-amine | 1 | 7H-Purin-6-amine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-2.2378····0.0079····0.0187·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-2.2378····0.0079····0.0187·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9670····0.6002····0.0208·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9670····0.6002····0.0208·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.0320···-0.4627····0.0190·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.0320···-0.4627····0.0190·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7387···-1.6800····0.0090·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7387···-1.6800····0.0090·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0467···-1.3924····0.0104·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0467···-1.3924····0.0104·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Amino-3H-pyrimidin-2-one | 1 | 4-Amino-3H-pyrimidin-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.6697····0.9005···-0.0256·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.6697····0.9005···-0.0256·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.5798····1.4424···-0.0028·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.5798····1.4424···-0.0028·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6991····0.6200····0.0089·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6991····0.6200····0.0089·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.5538···-0.8190····0.0057·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.5538···-0.8190····0.0057·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.2449···-1.3632···-0.0101·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.2449···-1.3632···-0.0101·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Amino-3,7-dihydropurin-6-one | 1 | 2-Amino-3,7-dihydropurin-6-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0867····1.5076···-0.0027·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0867····1.5076···-0.0027·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.9388····0.4688···-0.0252·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.9388····0.4688···-0.0252·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.2080···-0.7383···-0.0306·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.2080···-0.7383···-0.0306·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8549···-0.4039···-0.0085·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.8549···-0.4039···-0.0085·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7865····0.9992····0.0076·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7865····0.9992····0.0076·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 5-Methyl-1H-pyrimidine-2,4-dione | 1 | 5-Methyl-1H-pyrimidine-2,4-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·15··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6988····0.2394···-0.0422·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6988····0.2394···-0.0422·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4993···-1.0997···-0.0014·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4993···-1.0997···-0.0014·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7900···-1.6482····0.0802·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7900···-1.6482····0.0802·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.9429···-0.8137····0.1243·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.9429···-0.8137····0.1243·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.7506····0.5900····0.0841·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.7506····0.5900····0.0841·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Pyrimidine-2,4-dione | 1 | 1H-Pyrimidine-2,4-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·12··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3247····0.4952···-0.0709·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3247····0.4952···-0.0709·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.1389···-0.8374····0.0342·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.1389···-0.8374····0.0342·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1494···-1.3880····0.1085·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1494···-1.3880····0.1085·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3073···-0.5547····0.0751·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3073···-0.5547····0.0751·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1212····0.8463···-0.0352·N···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1212····0.8463···-0.0352·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (3S)-3-Amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxoethyl]amino]-4-oxobutanoic·acid | 1 | (3S)-3-Amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxoethyl]amino]-4-oxobutanoic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102413D |
| 3 | ·39·39··0··0··1··0··0··0··0··0999·V2000 | 3 | ·39·39··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.6049····2.0903····0.0246·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.6049····2.0903····0.0246·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7634····3.0252····0.8543·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7634····3.0252····0.8543·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3696····3.2705····0.2574·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····0.3696····3.2705····0.2574·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0716····4.6484····0.5849·N···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0716····4.6484····0.5849·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.6118····2.2081····0.7781·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.6118····2.2081····0.7781·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1R,4S)-2,2-Dimethyl-3-methylidenenorbornane | 1 | (1R,4S)-2,2-Dimethyl-3-methylidenenorbornane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·26·27··0··0··1··0··0··0··0··0999·V2000 | 3 | ·26·27··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.2443····1.6095····0.0112·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ····0.2443····1.6095····0.0112·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5634····1.2621····0.7345·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5634····1.2621····0.7345·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.9580···-0.0965····0.1196·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.9580···-0.0965····0.1196·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.8365···-0.3794···-0.9004·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ····0.8365···-0.3794···-0.9004·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.4881···-0.7154···-0.1341·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.4881···-0.7154···-0.1341·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (1R,4S)-1,7,7-Trimethylnorbornan-2-one | 1 | (1R,4S)-1,7,7-Trimethylnorbornan-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·27·28··0··0··1··0··0··0··0··0999·V2000 | 3 | ·27·28··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.1907···-0.1600····0.7479·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.1907···-0.1600····0.7479·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2531···-1.4475···-0.1377·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2531···-1.4475···-0.1377·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1292···-1.4202···-0.8223·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1292···-1.4202···-0.8223·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.3662····0.0770···-1.1058·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.3662····0.0770···-1.1058·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1347····0.7747···-0.4726·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ····0.1347····0.7747···-0.4726·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Abietic·acid | 1 | Abietic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·52·54··0··0··1··0··0··0··0··0999·V2000 | 3 | ·52·54··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.5222····0.2872···-0.8867·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5222····0.2872···-0.8867·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.2915···-0.5797···-2.1046·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.2915···-0.5797···-2.1046·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.3775···-1.7822···-1.8035·C···0··0··2··0··0··0··0··0··0··0··0··0 | 6 | ····2.3775···-1.7822···-1.8035·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2587···-1.3893···-0.7883·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ····1.2587···-1.3893···-0.7883·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.9525····0.1314···-0.7308·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ····0.9525····0.1314···-0.7308·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | cis-Decahydronaphthalene | 1 | cis-Decahydronaphthalene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·28·29··0··0··1··0··0··0··0··0999·V2000 | 3 | ·28·29··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.3234····0.6387····0.7430·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3234····0.6387····0.7430·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3784···-0.6432···-0.0693·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3784···-0.6432···-0.0693·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2252···-1.5587····0.3018·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2252···-1.5587····0.3018·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1454···-0.8960····0.1693·C···0··0··1··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1454···-0.8960····0.1693·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.1910····0.4701····0.8732·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-0.1910····0.4701····0.8732·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cubane | 1 | Cubane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·16·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····1.2455····0.5367···-0.0729·C···0··0··2··0··0··0··0··0··0··0··0··0 | 4 | ····1.2455····0.5367···-0.0729·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.9239···-0.9951····0.0237·C···0··0··1··0··0··0··0··0··0··0··0··0 | 5 | ····0.9239···-0.9951····0.0237·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.1226···-0.7041····1.1548·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ···-0.1226···-0.7041····1.1548·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1989····0.8277····1.0582·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ····0.1989····0.8277····1.0582·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.1226····0.7042···-1.1548·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ····0.1226····0.7042···-1.1548·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-Hexadecahydro-1H-cyclopenta[a]phenanthrene | 1 | 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-Hexadecahydro-1H-cyclopenta[a]phenanthrene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·45·48··0··0··1··0··0··0··0··0999·V2000 | 3 | ·45·48··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····3.7246···-0.2374···-0.9611·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.7246···-0.2374···-0.9611·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····4.0848···-1.4906···-0.1814·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····4.0848···-1.4906···-0.1814·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.8927···-2.4308···-0.0320·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.8927···-2.4308···-0.0320·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.6250····0.5650···-0.2744·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.6250····0.5650···-0.2744·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.6661···-0.3174····0.5316·C···0··0··2··0··0··0··0··0··0··0··0··0 | 8 | ····1.6661···-0.3174····0.5316·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Bicyclo[2.2.1]heptane | 1 | Bicyclo[2.2.1]heptane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·19·20··0··0··1··0··0··0··0··0999·V2000 | 3 | ·19·20··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.9720····1.0785····0.5085·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9720····1.0785····0.5085·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.2828···-0.4154····0.7405·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.2828···-0.4154····0.7405·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2883···-1.1386···-0.1903·C···0··0··1··0··0··0··0··0··0··0··0··0 | 6 | ····0.2883···-1.1386···-0.1903·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.1248···-0.9686····0.4039·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.1248···-0.9686····0.4039·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.4356····0.5253····0.1718·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.4356····0.5253····0.1718·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | trans-Decahydronaphthalene | 1 | trans-Decahydronaphthalene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·28·29··0··0··1··0··0··0··0··0999·V2000 | 3 | ·28·29··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····2.4822····0.6322····0.4872·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4822····0.6322····0.4872·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.5053···-0.5342···-0.4868·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.5053···-0.5342···-0.4868·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2745···-1.4057···-0.3043·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2745···-1.4057···-0.3043·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0142···-0.6007···-0.4783·C···0··0··2··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0142···-0.6007···-0.4783·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0380····0.5999····0.4771·C···0··0··1··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0380····0.5999····0.4771·C···0··0··1··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Indene | 1 | 1H-Indene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2904···-0.1904···-0.0031·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2904···-0.1904···-0.0031·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.8041···-1.4945···-0.0205·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.8041···-1.4945···-0.0205·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.4326···-1.7509···-0.0235·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.4326···-1.7509···-0.0235·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.4334···-0.6696···-0.0088·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.4334···-0.6696···-0.0088·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4215····0.9026····0.0118·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4215····0.9026····0.0118·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1H-Indole | 1 | 1H-Indole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2006···-0.0517····0.0199·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2006···-0.0517····0.0199·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7129···-1.3738····0.0753·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7129···-1.3738····0.0753·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3608···-1.6439····0.0767·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3608···-1.6439····0.0767·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5338···-0.5661····0.0212·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5338···-0.5661····0.0212·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3481····1.0300···-0.0355·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3481····1.0300···-0.0355·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,10-Phenanthroline | 1 | 1,10-Phenanthroline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·22·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.0978····0.9065····0.3664·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.0978····0.9065····0.3664·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.5114···-0.4005····0.0247·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.5114···-0.4005····0.0247·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.5610···-1.3480···-0.2708·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.5610···-1.3480···-0.2708·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1915···-0.9970···-0.2274·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1915···-0.9970···-0.2274·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.8386····0.3225····0.1201·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.8386····0.3225····0.1201·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,8-Naphthyridine | 1 | 1,8-Naphthyridine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4215····0.8072····0.0091·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4215····0.8072····0.0091·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3571···-0.6149····0.0115·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3571···-0.6149····0.0115·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1398···-1.2390····0.0073·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1398···-1.2390····0.0073·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0424···-0.4505····0.0007·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0424···-0.4505····0.0007·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0899····0.9567···-0.0014·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0899····0.9567···-0.0014·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1-(1-Benzofuran-2-yl)ethanone | 1 | 1-(1-Benzofuran-2-yl)ethanone |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·21··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-2.3434····2.1299···-0.0717·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-2.3434····2.1299···-0.0717·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.9577····2.0628···-0.0730·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.9577····2.0628···-0.0730·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-3.1395····0.9748···-0.0272·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-3.1395····0.9748···-0.0272·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.5815···-0.2938····0.0179·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.5815···-0.2938····0.0179·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1909···-0.3926····0.0177·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1909···-0.3926····0.0177·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2H-Chromene | 1 | 2H-Chromene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·18·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.5198····0.5938····0.0103·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.5198····0.5938····0.0103·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4296···-0.7962····0.0591·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4296···-0.7962····0.0591·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1896···-1.4204····0.0316·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1896···-1.4204····0.0316·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0238···-0.6563···-0.0421·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0238···-0.6563···-0.0421·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3754····1.3766···-0.0600·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3754····1.3766···-0.0600·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4H-Chromene | 1 | 4H-Chromene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·18·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4640····0.7519····0.0745·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4640····0.7519····0.0745·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3844···-0.6379····0.0388·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3844···-0.6379····0.0388·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1472···-1.2690···-0.0048·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1472···-1.2690···-0.0048·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0278···-0.5182···-0.0133·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0278···-0.5182···-0.0133·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3095····1.5237····0.0671·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3095····1.5237····0.0671·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 7H-Purine | 1 | 7H-Purine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·13·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2865····0.3255···-0.1157·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2865····0.3255···-0.1157·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.0055···-1.0183····0.0550·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.0055···-1.0183····0.0550·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.7686···-1.5276····0.1576·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.7686···-1.5276····0.1576·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2476···-0.6046····0.0810·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2476···-0.6046····0.0810·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3084····1.2364···-0.1924·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3084····1.2364···-0.1924·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 9H-Carbazole | 1 | 9H-Carbazole |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·22·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.4257···-0.0927···-0.0044·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.4257···-0.0927···-0.0044·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.8957···-1.3856····0.0182·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.8957···-1.3856····0.0182·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5223···-1.6018····0.0387·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5223···-1.6018····0.0387·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.6038····1.0287···-0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.6038····1.0287···-0.0015·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2282····0.8166····0.0217·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2282····0.8166····0.0217·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 9H-Fluorene | 1 | 9H-Fluorene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·23·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.4278···-0.2477····0.0049·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.4278···-0.2477····0.0049·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.8654···-1.5190···-0.0164·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.8654···-1.5190···-0.0164·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4796···-1.6910···-0.0226·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4796···-1.6910···-0.0226·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.6239····0.8953····0.0207·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.6239····0.8953····0.0207·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2513····0.7334····0.0146·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2513····0.7334····0.0146·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 9H-Xanthene | 1 | 9H-Xanthene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·24·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.6033····0.8309····0.0605·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.6033····0.8309····0.0605·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.6359···-0.5608····0.0039·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.6359···-0.5608····0.0039·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.4534···-1.2875···-0.0345·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.4534···-1.2875···-0.0345·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2200···-0.6343···-0.0169·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2200···-0.6343···-0.0169·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.3908····1.5056····0.0792·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.3908····1.5056····0.0792·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one | 1 | 2-Hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·39·41··0··0··1··0··0··0··0··0999·V2000 | 3 | ·39·41··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ···-0.7773····0.8735····1.0919·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.7773····0.8735····1.0919·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4439···-0.0959····0.1930·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4439···-0.0959····0.1930·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.5253···-0.6828···-0.6214·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.5253···-0.6828···-0.6214·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.8779···-0.1260···-0.3613·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.8779···-0.1260···-0.3613·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.0102····1.3856····1.3538·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.0102····1.3856····1.3538·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-(2-Hydroxyethyl)isoindole-1,3-dione | 1 | 2-(2-Hydroxyethyl)isoindole-1,3-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·23·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.5629····0.7030····0.2366·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.5629····0.7030····0.2366·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.5950···-0.6732····0.0645·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.5950···-0.6732····0.0645·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.4240···-1.3961···-0.2044·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.4240···-1.3961···-0.2044·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.2389···-0.6962···-0.2908·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.2389···-0.6962···-0.2908·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2063····0.7044···-0.1163·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2063····0.7044···-0.1163·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acenaphthene | 1 | Acenaphthene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·22·24··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·24··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.0364····1.2558···-0.1020·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.0364····1.2558···-0.1020·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.7503····0.0258···-0.0764·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.7503····0.0258···-0.0764·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1221···-1.1943···-0.0146·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1221···-1.1943···-0.0146·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.7020···-1.2615····0.0268·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.7020···-1.2615····0.0268·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0251···-0.0448····0.0011·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0251···-0.0448····0.0011·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acenaphthene-1,2-dione | 1 | Acenaphthene-1,2-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·20·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9338····1.4538···-0.1375·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9338····1.4538···-0.1375·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6444····0.2316····0.0195·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6444····0.2316····0.0195·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0085···-0.9789····0.1508·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0085···-0.9789····0.1508·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.5874···-1.0455····0.1336·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.5874···-1.0455····0.1336·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0907····0.1615···-0.0209·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0907····0.1615···-0.0209·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acenaphthylene | 1 | Acenaphthylene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·20·22··0··0··0··0··0··0··0··0999·V2000 | 3 | ·20·22··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.9113····1.4775···-0.0746·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.9113····1.4775···-0.0746·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.6233····0.2480···-0.1736·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.6233····0.2480···-0.1736·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.0046···-0.9802···-0.1792·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.0046···-0.9802···-0.1792·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.5867···-1.0634···-0.0834·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.5867···-1.0634···-0.0834·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0814····0.1476····0.0117·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0814····0.1476····0.0117·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Acridine | 1 | Acridine |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·23·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·23·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.6215····0.7217···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.6215····0.7217···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.6053···-0.7043····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.6053···-0.7043····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.4290···-1.3870···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.4290···-1.3870···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1838···-0.6810···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1838···-0.6810···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.4632····1.4346···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.4632····1.4346···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Anthracene | 1 | Anthracene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·24·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.6609····0.5848···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.6609····0.5848···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.6110···-0.8397···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.6110···-0.8397···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.4165···-1.4895····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.4165···-1.4895····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1870···-0.7528···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1870···-0.7528···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.5148····1.3166···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.5148····1.3166···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzofuran | 1 | Benzofuran |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·15·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1045····0.1387····0.0163·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1045····0.1387····0.0163·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6504···-1.1878···-0.0027·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6504···-1.1878···-0.0027·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2972···-1.4961···-0.0161·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2972···-1.4961···-0.0161·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.6099···-0.4399···-0.0099·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.6099···-0.4399···-0.0099·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2234····1.2117····0.0227·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2234····1.2117····0.0227·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzothiophene | 1 | Benzothiophene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·15·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1759····0.0746····0.0054·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1759····0.0746····0.0054·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.6439···-1.2219···-0.0013·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.6439···-1.2219···-0.0013·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.2753···-1.4250···-0.0054·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.2753···-1.4250···-0.0054·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.5712···-0.3124···-0.0027·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.5712···-0.3124···-0.0027·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.3484····1.1848····0.0082·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.3484····1.1848····0.0082·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 1,3,7-Trimethylpurine-2,6-dione | 1 | 1,3,7-Trimethylpurine-2,6-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·24·25··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·25··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.6596····0.6609···-0.2713·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.6596····0.6609···-0.2713·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7850···-0.7791···-0.2559·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7850···-0.7791···-0.2559·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.6128···-1.6089···-0.3937·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.6128···-1.6089···-0.3937·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.4019····1.3182···-0.0160·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.4019····1.3182···-0.0160·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.7335····0.4135····0.0383·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.7335····0.4135····0.0383·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chromen-4-one | 1 | Chromen-4-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3656····0.7337····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3656····0.7337····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3234···-0.6613····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3234···-0.6613····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.1072···-1.3279····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.1072···-1.3279····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.0921···-0.6077···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.0921···-0.6077···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1939····1.4748····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1939····1.4748····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Cinnoline | 1 | Cinnoline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1775····0.7734····0.0197·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1775····0.7734····0.0197·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.0905···-0.6349····0.0293·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.0905···-0.6349····0.0293·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8695···-1.2633····0.0197·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8695···-1.2633····0.0197·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3148···-0.4918···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3148···-0.4918···-0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0432····1.5484····0.0006·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0432····1.5484····0.0006·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Chromen-2-one | 1 | Chromen-2-one |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3644····0.7143····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3644····0.7143····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.3066···-0.6832····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.3066···-0.6832····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0860···-1.3352····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0860···-1.3352····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1050···-0.5959····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1050···-0.5959····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2050····1.4709····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2050····1.4709····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Isoquinoline | 1 | Isoquinoline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.2782····0.6026····0.0222·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.2782····0.6026····0.0222·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.1736···-0.8073····0.0315·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.1736···-0.8073····0.0315·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9460···-1.4155····0.0217·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9460···-1.4155····0.0217·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2353···-0.6296····0.0019·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2353···-0.6296····0.0019·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1519····1.3825····0.0032·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1519····1.3825····0.0032·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Naphthalene | 1 | Naphthalene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·18·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.4044····0.7559····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.4044····0.7559····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.4328···-0.6584····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.4328···-0.6584····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.2672···-1.3753····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.2672···-1.3753····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.0142···-0.7050····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.0142···-0.7050····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.0142····0.7048····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.0142····0.7048····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Phenanthrene | 1 | Phenanthrene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·24·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.1189····0.6997····0.3202·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.1189····0.6997····0.3202·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.4808···-0.6131···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.4808···-0.6131···-0.0254·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.5110···-1.5440···-0.3206·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.5110···-1.5440···-0.3206·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.1455···-1.1884···-0.2788·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.1455···-1.1884···-0.2788·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.7811····0.1249····0.0659·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.7811····0.1249····0.0659·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Isoindole-1,3-dione | 1 | Isoindole-1,3-dione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1167····0.7120····0.1137·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1167····0.7120····0.1137·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.1286···-0.6745····0.1186·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.1286···-0.6745····0.1186·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9352···-1.4094····0.0555·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9352···-1.4094····0.0555·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.2499···-0.7092···-0.0115·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.2499···-0.7092···-0.0115·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2621····0.7048···-0.0166·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2621····0.7048···-0.0166·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Quinazoline | 1 | Quinazoline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1806····0.5895····0.0087·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1806····0.5895····0.0087·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.0589···-0.8176····0.0106·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.0589···-0.8176····0.0106·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8227···-1.4133····0.0061·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8227···-1.4133····0.0061·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3410···-0.6107···-0.0004·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3410···-0.6107···-0.0004·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.0685····1.3943····0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.0685····1.3943····0.0023·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Quinoline | 1 | Quinoline |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 | 3 | ·17·18··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.3844····0.6659····0.0230·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.3844····0.6659····0.0230·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.2846···-0.7440····0.0324·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.2846···-0.7440····0.0324·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.0596···-1.3576····0.0226·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.0596···-1.3576····0.0226·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.1242···-0.5776····0.0029·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.1242···-0.5776····0.0029·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2597····1.4489····0.0039·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2597····1.4489····0.0039·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Tetralin | 1 | Tetralin |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·22·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·22·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.7714····0.7371····0.1371·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.7714····0.7371····0.1371·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.7983···-0.6270···-0.1371·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.7983···-0.6270···-0.1371·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.6091···-1.3289···-0.2757·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.6091···-1.3289···-0.2757·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.3795···-0.6778···-0.1412·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.3795···-0.6778···-0.1412·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.3524····0.6922····0.1407·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.3524····0.6922····0.1407·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 7,9-Dihydro-3H-purine-2,6,8-trione | 1 | 7,9-Dihydro-3H-purine-2,6,8-trione |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.1217····0.6465···-0.1651·N···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.1217····0.6465···-0.1651·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.1002···-0.7693···-0.0124·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.1002···-0.7693···-0.0124·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.8514···-1.4534····0.1177·N···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.8514···-1.4534····0.1177·N···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3197···-0.6797····0.0875·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3197···-0.6797····0.0875·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2987····0.6953···-0.0609·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2987····0.6953···-0.0609·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Benzenesulfonic·acid | 1 | Benzenesulfonic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 | 3 | ·16·16··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.2915····0.2517···-0.2484·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.2915····0.2517···-0.2484·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.5022····1.4914···-0.6095·S···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.5022····1.4914···-0.6095·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.9565····1.9148····0.9583·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.9565····1.9148····0.9583·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-2.6644····0.9254···-1.2283·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-2.6644····0.9254···-1.2283·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9042····2.6877···-1.1461·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9042····2.6877···-1.1461·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methanesulfonic·acid | 1 | Methanesulfonic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8798···-0.7343···-0.0720·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8798···-0.7343···-0.0720·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4469····0.3978···-0.4274·S···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4469····0.3978···-0.4274·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7568····0.9483····1.1358·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7568····0.9483····1.1358·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.6443···-0.2943···-0.8233·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.6443···-0.2943···-0.8233·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.0191····1.5233···-1.1824·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.0191····1.5233···-1.1824·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 4-Methylbenzenesulfonic·acid | 1 | 4-Methylbenzenesulfonic·acid |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 | 3 | ·19·19··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ···-0.7505····0.7618···-0.3691·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ···-0.7505····0.7618···-0.3691·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.9507····2.0076···-0.7321·S···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.9507····2.0076···-0.7321·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-2.4862····2.3579····0.8284·O···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-2.4862····2.3579····0.8284·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-3.0778····1.4648···-1.4326·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-3.0778····1.4648···-1.4326·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.3378····3.2319···-1.1839·O···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.3378····3.2319···-1.1839·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methylsulfinylmethane | 1 | Methylsulfinylmethane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3591····0.2983····0.1649·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3591····0.2983····0.1649·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.2974····0.9855···-0.1349·S···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.2974····0.9855···-0.1349·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2099···-0.5588···-0.4323·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2099···-0.5588···-0.4323·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.7818····1.4604····1.2666·O···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.7818····1.4604····1.2666·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····2.0825····1.1176····0.2576·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····2.0825····1.1176····0.2576·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Thiepin | 1 | Thiepin |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 | 3 | ·13·13··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.8747····1.9827····0.0000·S···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.8747····1.9827····0.0000·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.7715····0.5006····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.7715····0.5006····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.4282···-0.7880····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.4282···-0.7880····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1132···-1.4001····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1132···-1.4001····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.1105···-0.8604····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.1105···-0.8604····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Thiophene | 1 | Thiophene |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.1262····0.7659····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.1262····0.7659····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.8193···-0.5650····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.8193···-0.5650····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5984···-0.7951····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5984···-0.7951····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.3107····0.3702····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.3107····0.3702····0.0000·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.2853····1.7571····0.0000·S···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.2853····1.7571····0.0000·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | 2-Methylproprane-2-thiol | 1 | 2-Methylproprane-2-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2613····0.4583····0.5077·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2613····0.4583····0.5077·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0616····0.1269···-0.1697·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0616····0.1269···-0.1697·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6193····1.5313···-1.2489·S···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6193····1.5313···-1.2489·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0396····0.7064···-0.2263·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0396····0.7064···-0.2263·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.1630····1.3112····1.1928·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.1630····1.3112····1.1928·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | (R)-Butane-2-thiol | 1 | (R)-Butane-2-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··1··0··0··0··0··0999·V2000 |
| 4 | ····0.7265····0.1500····0.3979·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.7265····0.1500····0.3979·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.5665···-0.2731···-0.2948·C···0··0··2··0··0··0··0··0··0··0··0··0 | 5 | ···-0.5665···-0.2731···-0.2948·C···0··0··2··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.2523····1.0015···-1.4267·S···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.2523····1.0015···-1.4267·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.9002····0.2235···-0.5527·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.9002····0.2235···-0.5527·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····0.5804····1.1259····0.9038·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····0.5804····1.1259····0.9038·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Butane-1-thiol | 1 | Butane-1-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 | 3 | ·15·14··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.4045····0.0619····0.2850·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.4045····0.0619····0.2850·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.8878···-0.3304···-0.4156·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.8878···-0.3304···-0.4156·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5066····0.3400···-0.7189·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5066····0.3400···-0.7189·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2315····0.9555····0.9189·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2315····0.9555····0.9189·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.9918···-0.6040····0.5805·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.9918···-0.6040····0.5805·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethane-1,2-dithiol | 1 | Ethane-1,2-dithiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 | 3 | ·10··9··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.2612···-1.0190····1.5345·S···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.2612···-1.0190····1.5345·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.6690····0.1792····0.3040·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.6690····0.1792····0.3040·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.6688···-0.1794···-0.3044·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.6688···-0.1794···-0.3044·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.2611····1.0197···-1.5341·S···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.2611····1.0197···-1.5341·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.4662···-2.0574····0.7664·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.4662···-2.0574····0.7664·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Ethanethiol | 1 | Ethanethiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 | 3 | ··9··8··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9440···-0.1026···-0.0751·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9440···-0.1026···-0.0751·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.4024····0.5485····0.1159·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.4024····0.5485····0.1159·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-1.8127···-0.3981···-0.5347·S···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-1.8127···-0.3981···-0.5347·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····1.0148···-1.0592····0.4603·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····1.0148···-1.0592····0.4603·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.7479····0.5428····0.3039·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.7479····0.5428····0.3039·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Heptane-1-thiol | 1 | Heptane-1-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 | 3 | ·24·23··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.0431···-0.2480···-0.0524·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.0431···-0.2480···-0.0524·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.7739····0.5737···-0.0437·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.7739····0.5737···-0.0437·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····1.5381···-0.3115···-0.0187·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····1.5381···-0.3115···-0.0187·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.2635····0.5167···-0.0089·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.2635····0.5167···-0.0089·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9705···-0.3707····0.0159·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9705···-0.3707····0.0159·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Hexane-1-thiol | 1 | Hexane-1-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 | 3 | ·21·20··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····3.4072····0.4964···-0.0515·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····3.4072····0.4964···-0.0515·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····2.1786···-0.3844···-0.0266·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····2.1786···-0.3844···-0.0266·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.9022····0.4416···-0.0168·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.9022····0.4416···-0.0168·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.3314···-0.4461····0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.3314···-0.4461····0.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-1.6052····0.3860····0.0193·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-1.6052····0.3860····0.0193·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Methanethiol | 1 | Methanethiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 | 3 | ··6··5··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.2886····0.3845····0.0433·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.2886····0.3845····0.0433·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-1.0736···-0.5727···-0.6429·S···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-1.0736···-0.5727···-0.6429·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3090····1.3468···-0.4837·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3090····1.3468···-0.4837·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.1747····0.5949····1.1121·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.1747····0.5949····1.1121·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.9641···-1.6631····0.0683·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.9641···-1.6631····0.0683·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Octane-1-thiol | 1 | Octane-1-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 | 3 | ·27·26··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····4.6452····0.5264···-0.0682·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····4.6452····0.5264···-0.0682·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····3.4162···-0.3538···-0.0427·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····3.4162···-0.3538···-0.0427·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····2.1399····0.4723···-0.0342·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····2.1399····0.4723···-0.0342·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····0.9056···-0.4146···-0.0091·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····0.9056···-0.4146···-0.0091·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-0.3692····0.4135····0.0007·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-0.3692····0.4135····0.0007·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Pentane-1-thiol | 1 | Pentane-1-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 | 3 | ·18·17··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····2.8101···-0.2491···-0.0367·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····2.8101···-0.2491···-0.0367·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····1.5407····0.5723···-0.0267·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····1.5407····0.5723···-0.0267·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ····0.3057···-0.3140···-0.0021·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ····0.3057···-0.3140···-0.0021·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-0.9680····0.5180····0.0094·C···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-0.9680····0.5180····0.0094·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ···-2.1954···-0.3722····0.0330·C···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ···-2.1954···-0.3722····0.0330·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Proprane-1-thiol | 1 | Proprane-1-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.9435···-0.7429····1.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.9435···-0.7429····1.0079·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.4601····0.3137····0.0393·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.4601····0.3137····0.0393·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.8354···-0.1079···-0.6282·C···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.8354···-0.1079···-0.6282·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ···-1.4607····1.0548···-1.8769·S···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ···-1.4607····1.0548···-1.8769·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2364····0.5094···-0.7273·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2364····0.5094···-0.7273·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Proprane-2-thiol | 1 | Proprane-2-thiol |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 | 3 | ·12·11··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····1.3038····0.1013····0.1768·C···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····1.3038····0.1013····0.1768·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ···-0.0122···-0.2179···-0.5041·C···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ···-0.0122···-0.2179···-0.5041·C···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.5503····1.1061···-1.6546·S···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.5503····1.1061···-1.6546·S···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ····2.0878····0.3465···-0.5517·H···0··0··0··0··0··0··0··0··0··0··0··0 | 7 | ····2.0878····0.3465···-0.5517·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 8 | ····1.2112····0.9533····0.8645·H···0··0··0··0··0··0··0··0··0··0··0··0 | 8 | ····1.2112····0.9533····0.8645·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| Offset 1, 9 lines modified | Offset 1, 9 lines modified | ||
| 1 | Oxidane | 1 | Oxidane |
| 2 | ·OpenBabel0 | 2 | ·OpenBabel07042102423D |
| 3 | ··3··2··0··0··0··0··0··0··0··0999·V2000 | 3 | ··3··2··0··0··0··0··0··0··0··0999·V2000 |
| 4 | ····0.6311···-0.0265····0.4749·H···0··0··0··0··0··0··0··0··0··0··0··0 | 4 | ····0.6311···-0.0265····0.4749·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 5 | ····0.1479····0.0300···-0.3422·O···0··0··0··0··0··0··0··0··0··0··0··0 | 5 | ····0.1479····0.0300···-0.3422·O···0··0··0··0··0··0··0··0··0··0··0··0 |
| 6 | ···-0.7790···-0.0035···-0.1327·H···0··0··0··0··0··0··0··0··0··0··0··0 | 6 | ···-0.7790···-0.0035···-0.1327·H···0··0··0··0··0··0··0··0··0··0··0··0 |
| 7 | ··1··2··1··0··0··0··0 | 7 | ··1··2··1··0··0··0··0 |
| 8 | ··2··3··1··0··0··0··0 | 8 | ··2··3··1··0··0··0··0 |