7892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 4 5 7 3 8 9 6 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.0701 0.3009 1.474 -1.275 -2.2254 2.7957 -1.0872 0.4401 0.309 1.363 1.5129 -0.6147 -1.1047 -2.2993 -2.2764 -3.1839 -2.1004 2.7976 2.9852 3.6218 -0.0205 -0.5615 0.3245 1.3924 -0.9195 -0.2154 0.0328 -1.5671 -0.6731 1.3416 0.3905 2.118 1.4306 1.7342 -0.9903 -0.5326 -1.9315 -0.2532 -1.2246 0.4277 -0.3345 0.1116 -0.3144 0.2176 0.1084 0.2113 -1.4304 -0.3051 1.2037 0.0728 -1.4076 -0.2663 1.2989 0.0298 1.2002 -0.2532 -0.2909 1.3054 -0.1682 -0.1078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001ED400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.1461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9150908169265567743 14390081 3 18202275875583584392 16714656 1 18272090530151213903 20096714 4 18266743471840046620 21040471 1 18051418370278651853 23552423 10 18188496774394857150 23552449 1 18341892974143002409 24536 1 18339634542978485262 29004967 10 16200157603219033622 5460574 1 9871754598137484054 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 3.58 1.16 0.67 1.79 0.29 -0.01 -0.56 0.25 -0.66 0.09 0.01 0.01 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 209.726 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 6 hydrophobe 3 1 4 5 hydrophobe 6 0 0 0 0 0 0 0 1 1