447820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 3 12 13 4 14 15 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 6 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -1.6322 2.0029 -0.4703 0.792 -0.6925 -0.4028 0.7192 0.894 -0.7414 -1.6287 0.1156 -1.4936 -1.7155 2.8171 2.1054 -0.8219 0.0783 -0.0147 -0.6603 1.4186 -0.0095 -0.7111 -1.6889 1.4716 1.8249 2.0776 -1.7866 -0.8505 -0.4215 0.1103 -0.0419 0.0955 0.3401 -0.2508 -0.1428 1.4345 -1.3439 0.1156 -1.2364 0.2569 0.1912 0.257 -1.0576 -0.2595 1.109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D54C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -6.4625 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9150904861982591683 16714656 1 18342746264117384726 20096714 4 17904766570254375128 21015797 1 9799392421982469683 21040471 1 17977104552600135300 24536 1 17345189991663831874 29004967 10 18264215866548958451 5943 1 15961676546205533109 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.94 2 1.23 0.63 0.76 0.3 0 -0.13 0.01 -0.49 -0.08 -0.01 0.01 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 155.898 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 63.1 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 8 1 -0.99 12 0.36 13 0.36 14 0.36 15 0.36 2 -0.99 3 0.27 4 0.27 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 4 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 1 1 0 0 0 0 0 1 1