15413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 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 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 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 0.7559 -0.3885 -0.3446 -1.6283 -0.3537 1.9593 -0.1122 -1.3113 0.3963 -1.6378 -1.6316 -2.5525 0.3855 -1.3224 -0.1243 2.0946 2.1016 2.778 0 0 -1.2545 -0.0083 1.2624 0.0004 -2.1444 -1.4182 -1.1935 0.8665 -0.8888 -0.009 1.2129 1.4255 2.148 0.8999 -0.9078 0.0091 0.8347 -0.0195 -0.8909 0.8721 -0.8797 0.0833 -0.2949 -1.3815 -1.6951 1.5324 1.5248 0.2851 -1.6861 -1.3664 -0.2762 -0.5211 -0.5068 0.8117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003C3500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.8596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 12945054571480778807 139733 1 15410903924469200089 16714656 1 18410863161241887532 20096714 4 15841555141199256682 21040471 1 17489598843596207690 24536 1 16951663845222569112 29004967 10 17604153726015437896 5943 1 14781551092371001495 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 1.88 1.16 1.09 0.63 0.01 -0.06 0 0.57 -0.16 -0.49 -0.19 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 208.522 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 3 1 -0.56 2 0.28 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 1 acceptor 4 2 3 4 5 hydrophobe 6 0 0 0 0 0 0 0 1 1