4091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 6 7 8 8 9 8 16 9 17 18 9 19 20 10 11 12 13 14 15 1 1 1 1 2 2 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 -1.5155 0.717 -0.6602 2.9005 1.5201 -1.2978 -2.78 -0.526 1.6419 -0.6868 -2.2427 -0.7919 -3.4061 -3.3495 -2.598 -1.5953 3.6259 3.1387 0.652 2.3007 -0.36 0.2154 1.8744 -0.4475 -0.0296 -1.7839 0.0051 0.5926 -0.0664 -1.9541 -2.3145 -2.2289 -0.8696 0.6744 0.5078 2.0901 -0.6688 -0.5194 0.2314 -0.2678 -0.079 -0.8185 -0.162 -0.3361 1.4348 -0.3082 0.5511 -0.3455 0.0634 -1.2008 -0.4674 0.5541 0.7568 -0.1018 1.5067 0.1923 0.3371 -1.3192 1.8892 2.0371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FFB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.5816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 12612752440751402267 15310529 11 16009022882628712775 16714656 1 18409735040652414463 18185500 45 18115019822229640547 20653091 64 17901385920091554195 21040471 1 17905034868239883692 23552333 60 17240477005291678128 29004967 10 15936407861870315125 5084963 1 17989202616447671189 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 160.31 3.51 1.4 0.91 0.54 0.02 0.25 -0.67 0.48 -0.66 -0.21 0.26 0 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 300.756 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 7 1 8 5 3 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.79 16 0.4 17 0.4 18 0.4 19 0.4 2 -0.66 20 0.4 3 -0.85 4 -0.85 5 -0.85 6 0.37 7 0.37 8 0.71 9 0.55 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 5 1 3 donor 1 4 donor 1 5 donor 4 1 2 3 8 cation 4 2 4 5 9 cation 9 0 0 0 0 0 0 0 1 3