4807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 9 10 4 5 9 6 10 7 11 8 12 8 13 14 15 16 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.6107 -2.6099 0.6928 -0.6928 1.3855 -1.3859 0.6924 -0.6932 1.445 -1.4446 2.4648 -2.4651 1.2314 -1.2326 0.9262 -0.9257 -1.5581 -1.559 -0.205 -0.2052 1.0031 1.0027 2.211 2.2108 -1.4499 -1.4504 1.0251 1.0243 3.1518 3.1515 -2.3278 -2.3281 -0.219 0.2196 0.0794 -0.08 0.1595 -0.1595 0.0799 -0.0797 0.1667 -0.1669 0.2879 -0.2878 0.1429 -0.1423 0.5845 -0.585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012C700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.6289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17689996060650346487 12716758 59 17764586517436441130 161256 15 18339365278520002540 16945 1 18410572872765867236 193761 8 18410854360617027716 20871998 184 18128814136245609214 20871998 22 18413114973772215118 21040471 1 17546159706220160602 23552423 10 18260833700130780510 241688 4 18409448059490713841 2748010 2 18411129238539328404 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 2.68 2.66 0.62 0.01 0.79 0 -1.8 0 -0.01 0 0 0.01 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 408.073 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.42 11 0.15 12 0.15 13 0.15 14 0.15 15 0.06 16 0.06 2 -0.57 3 0.09 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1