7955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 7 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 7 9 8 9 7 10 11 8 12 13 9 14 15 2 1 1 2 2 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 0.3546 0.9824 -1.3371 2.6132 -1.92 -0.6931 1.2506 -0.9189 -0.3318 3.3232 2.8628 -2.8929 -1.6522 0.0302 -1.6709 -1.3392 0.9768 0.3625 -0.7083 -1.9088 2.6171 -0.3389 -0.9135 1.2525 0.0109 -1.6877 -1.6352 -2.8832 3.3229 2.8724 0.0003 0.0002 0.0005 -0.0005 -0.0007 -0.0006 0.0002 0.0003 0.0003 -0.0011 -0.0011 -0.0003 -0.0004 -0.0006 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F1300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2112 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18267306627946642878 21040471 1 17906170655324686048 23552423 10 18260271849958317614 23552449 1 18411133632443904862 241688 4 18410856598294495648 2748010 2 18339639065505207916 29004967 10 18048315844791411867 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 155.33 2.28 2.28 0.55 0.82 1.27 0 -1.27 0 -0.82 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 320.256 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.4 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 15 1 -0.62 10 0.4 11 0.4 12 0.4 13 0.4 14 0.4 15 0.4 2 -0.62 3 -0.62 4 -0.9 5 -0.9 6 -0.9 7 0.72 8 0.72 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 donor 1 5 donor 1 6 donor 4 1 2 4 7 cation 4 1 3 5 8 cation 4 2 3 6 9 cation 6 1 2 3 7 8 9 rings 9 0 0 0 0 0 0 0 1 5