6451476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 3 8 4 9 5 10 6 11 7 12 7 13 14 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.0002 1.2325 -1.2322 1.5709 -1.571 0.6707 -0.6711 0.0003 2.0205 -2.0201 2.6286 -2.6287 1.1719 -1.1725 -1.5729 -0.9783 -0.9787 0.3171 0.3168 1.4481 1.4479 -2.5879 -1.7257 -1.7263 0.5714 0.5707 2.4147 2.4143 -0.0004 0.0001 0.0002 0.0002 0.0002 -0.0001 -0.0002 -0.0001 0.0003 0.0005 0.0006 0.0007 -0.0005 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062711400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.8847 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 16714656 1 18410867537887415166 18185500 45 18410853269710710591 20096714 4 18266179611321897050 21040471 1 18410854330562513836 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 139.08 1.92 1.81 0.6 0 0.05 0 -0.07 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 278.392 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.6 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.05 3 -0.05 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.4 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 7 1 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1