5280507 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 11 11 12 12 13 13 14 14 14 15 15 15 6 14 7 15 10 22 13 29 8 9 11 9 10 8 10 16 17 12 18 13 19 20 21 23 24 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 5 18 12 19 13 2 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 1.2337 2.8509 3.3522 -5.2163 -0.557 1.0045 1.8202 0.5073 -0.3085 2.0688 -1.9261 -3.0208 -4.4095 0.0904 2.5103 0.2586 -1.1521 -2.0613 -2.9398 -4.8317 -4.4513 3.9527 -0.498 -0.5127 0.4595 1.9694 1.9742 3.4501 -4.8619 -2.7024 1.8054 -0.9183 0.0205 0.4839 -1.3595 0.9145 1.3855 -0.8886 -0.458 0.9749 0.2764 0.8302 -3.555 3.1903 2.4419 -1.5662 2.0008 -0.7396 0.8014 1.8629 -0.1527 -3.448 -3.4197 -4.5859 3.483 3.4652 3.7524 0.0905 0.0117 -0.0267 0.0007 -0.5107 -0.0245 -0.0018 -0.0215 -0.0299 -0.0104 -0.0073 -0.0332 0.3452 0.3332 0.0166 -0.0413 -0.0388 -0.0357 -0.3696 0.7201 1.3419 -0.0272 -0.0049 -0.9013 0.921 0.0355 0.8651 -0.9561 -0.0444 -1.4138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092FB00000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.2552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18409731746481050798 10608611 8 18261952956061456477 10967382 1 18410576150057730362 11471102 20 18410011018192513365 12346645 6 18408885143944802173 12532896 13 18195809789334132868 13140716 1 18337386136321053762 13380535 76 18335421296289126395 13380536 305 18411143532575604796 13862211 1 18266176137263579962 14251717 144 18411417285217012903 15442244 35 17836370346090607505 16945 1 18338514127845125812 193761 8 18122627421045469922 20510252 161 17189544599095006952 20645477 70 18335135359215837375 20871998 22 17836931100814684374 21452121 199 17684641035270375722 21499 59 18337950211798661989 21501502 16 18195240246853851310 21524375 3 18200593708460493204 2255824 54 18411984628637018015 2334 1 18266742578618646386 23530152 11 18338803423794031582 23532345 1 18409732850920862921 23558518 356 17612871908964152384 257057 1 17616248083306658450 2748010 2 18263942092437962314 3060560 45 18410858737404642822 33824 294 18408603652273415139 581208 293 18411696578345042985 633830 44 18201732764253181389 7364860 26 18339364063044212201 81228 2 17470165224925969720 81539 233 18333731342569558733 8272917 22 18341056203508846933 9709674 26 18336834078964045963 9999458 23 18409171004072228630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.22 6.52 3.37 0.62 9.64 1.88 0 -3.05 -0.22 -3 0 0.15 -0.02 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 586.382 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 7 4 6 3 5 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.36 10 0.08 11 -0.18 12 -0.29 13 0.42 14 0.28 15 0.28 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 22 0.45 29 0.4 3 -0.53 4 -0.68 5 0.03 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 5 6 7 8 9 10 rings 15 0 0 0 1 1 0 0 1 2