289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 3 13 4 14 4 5 6 7 9 8 10 8 11 12 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.7858 1.7858 0.6128 0.6127 -0.5952 -0.5953 -1.8032 -1.8033 -0.6022 -0.61 -2.7438 -2.744 2.5187 1.591 1.39 -1.39 0.6973 -0.6974 1.3949 -1.3948 0.6974 -0.6974 2.4815 -2.4814 1.2404 -1.2403 0.75 -2.3429 0.0004 -0.0001 -0.0003 -0.0001 -0.0002 0.0001 0.0001 0.0001 0 0.0003 0.0002 0.0003 0.0006 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000012100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.227 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 17907302044052260854 18185500 45 18124311863841961887 21040471 1 18338797922051597637 23552423 10 18261396671511714934 29004967 10 18116721909416247465 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 2.26 1.75 0.59 0.07 0 0 0 0 0.31 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.585 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.9 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 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 6