84682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 15 3 4 6 5 7 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 6 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.5176 -0.4816 0.7346 -1.7767 2.0412 -0.401 0.6494 0.7729 -1.9041 -2.638 -1.8007 2.0773 2.1714 2.8885 -0.5897 -1.3555 -0.0201 0.6996 0.6824 -0.0063 -0.0723 0.7499 1.7291 0.7092 0.1392 1.7076 -1.0113 -0.0909 0.5598 -1.3142 -0.1522 0.3433 -0.2436 -0.0415 0.094 1.4343 -1.3362 0.1306 -1.1293 0.362 0.3398 -0.3377 1.1775 -0.3059 -1.1211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00014ACA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.2157 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 139733 1 8933631472987474090 16714656 1 18334299734167396804 20096714 4 18334297569329884112 21015797 1 9652816509651066865 21040471 1 18411140203606750152 29004967 10 15502096336793355904 5460574 1 9583517616051894368 5943 1 16407051331838574179 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.03 2.36 1.07 0.64 0.48 0.29 -0.02 -0.39 -0.04 -0.2 0.08 0 -0.02 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 163.274 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 67 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 15 0.4 2 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 1 5 hydrophobe 5 1 1 0 0 0 0 0 1 1