2149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 5 16 8 17 8 7 14 15 6 7 9 8 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.9167 2.3089 1.4792 -1.9009 -1.0293 0.3368 -1.6777 1.3997 -1.712 0.7283 0.2171 -2.6363 -1.0651 -2.5046 -2.4013 -0.5505 3.01 1.8744 -1.0286 0.6507 -1.6973 0.5321 0.0399 -0.3114 -0.0599 0.5627 0.7265 -0.9458 0.1427 -0.2844 -1.7293 -2.1821 2.4118 -1.0856 -0.0558 -0.2376 1.0417 0.1844 -0.5303 -1.0257 0.5738 0.0495 -1.3889 -1.7855 -1.49 0.8533 1.482 -0.636 0.928 -0.7787 0.4462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000086500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.8437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 15253015940353777037 18185500 45 17676490583201157091 20096714 4 11455627464573713679 21040471 1 17973437698496077413 23552333 60 17241054321905371213 23552449 11 17756700102787475795 24536 1 18335124376499307908 29004967 10 18266454502240194155 5084963 1 16271344353930108268 5943 1 12990469169316785821 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 142.05 2.69 1.46 0.93 0.55 0.11 -0.02 -1.04 0.36 -0.65 0.04 0.14 0.09 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 261.132 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 88.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 17 19 23 13 20 5 15 14 22 18 6 8 11 21 16 4 12 7 2 3 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 12 1 -0.68 14 0.36 15 0.36 16 0.4 17 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.28 6 0.06 7 0.27 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion 8 1 0 1 0 0 0 0 1 1