71485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 17 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 19 21 22 12 15 12 16 16 20 13 38 14 39 17 40 18 41 23 42 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 5 13 21 1 1 13 7 14 12 24 2 1 14 8 13 15 25 1 1 15 4 14 22 26 1 1 16 5 6 17 27 1 1 17 9 16 18 28 1 1 18 10 19 17 29 2 1 19 1 20 18 30 2 1 20 6 19 23 31 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.94 -2.1075 -1.2559 -1.4535 -0.5589 0.9303 -3.0057 -4.6 1.3249 3.6626 1.5005 -1.4561 -2.8863 -3.2052 -2.5459 0.7938 1.7296 3.1824 3.2692 2.2509 -1.0396 -2.0166 2.547 -3.5994 -2.7916 -3.2435 1.0956 1.6158 3.8143 3.0338 2.201 -1.0559 -0.0576 -1.2455 -2.8185 2.6004 3.4846 -2.7242 -4.974 1.913 3.5966 1.7084 -0.9745 0.244 -3.5006 -0.7998 1.2189 -0.5661 2.4093 -0.0611 1.0791 1.7102 -1.4567 0.6324 1.0458 0.1146 -1.1764 0.856 1.5 1.0802 -0.4479 -1.0403 1.0157 -2.0238 -0.8593 0.8562 0.4868 -1.7714 1.2859 2.5895 1.4092 -0.8636 -2.1224 2.099 0.6478 -1.4893 -2.3175 0.1907 -1.3464 2.9375 -0.3752 1.5118 2.6713 -1.3311 -0.4092 3.1779 -0.9498 0.432 -0.3661 -0.0728 -0.107 -1.0685 -2.4235 0.3018 2.4683 0.5783 0.247 -0.9032 -0.4312 -0.0911 -1.1199 -0.8813 -0.7561 0.2351 1.9897 -1.5752 1.7247 1.0559 -1.8473 0.172 0.8662 -1.0794 -1.7152 -1.7441 0.0555 2.1445 2.2788 -2.1387 -2.2586 2.0193 2.0069 0.659 -0.2278 -3.0657 0.1704 3.4099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001173D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.255 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18202280277935703638 11578080 2 17830689362335388060 11640471 11 18333732441790964724 12592029 89 18266751173370451819 12596599 1 18341059574984633158 12633257 1 14979681051866564174 12670545 47 15266776740591904230 12788726 201 16988578917486075953 13083527 12 15762124445946158447 133893 2 17480320976077647987 13631057 29 17769940396107773316 14115302 16 18343579672435290567 14787075 74 17124228076407990312 16752209 62 18201429256157175295 16945 1 18201426009124846229 18186145 218 17385445384257416641 19862831 5 18334297573883184542 200 152 18131630075713122108 20600515 1 17702639130246980601 20645476 183 18260259759609834543 21486144 27 16153710916267745721 23402539 116 17203607043333653045 23419403 2 15747001942978890912 23557571 272 16845569811947587833 23559900 14 17988916812581841056 23598291 2 17970620796918544683 238 59 15793108550135523207 25 1 16588017987669516177 2748010 2 16879652580923419212 34934 24 18335976566614312100 474 4 17531529892290545884 5845 1 15178979195595517735 633830 44 17676779729606559156 81228 2 16916523501007110041 90525 40 18338798918673914655 9981440 41 17472136658250414608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.98 7.16 2.5 2.21 3.36 1.99 -1.11 0.46 1.41 -1.94 -0.42 0.23 -0.85 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.062 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 -0.68 11 -0.68 12 0.56 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.29 2 -0.29 20 0.28 21 0.29 22 0.29 23 0.28 3 -0.29 38 0.4 39 0.4 4 -0.56 40 0.4 41 0.4 42 0.4 5 -0.56 6 -0.56 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 4 12 13 14 15 rings 6 6 16 17 18 19 20 rings 23 9 9 0 0 0 0 0 1 1