73948 1 2 3 4 5 6 7 8 9 10 11 12 8 7 7 7 7 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 4 6 7 5 6 8 9 10 11 12 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 0.0001 1.1467 -1.1467 2.3843 -2.3843 0 1.1033 -1.1032 2.8866 2.8873 -2.8873 -2.8866 -1.348 0.6707 0.6708 0.0616 0.0616 -0.1166 1.6843 1.6843 0.4132 0.4125 0.4126 0.4131 0.0001 0.0002 0.0002 -0.0005 -0.0005 0.0005 0.0004 0.0004 -0.8146 0.8134 0.8133 -0.8146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000120DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.7989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 28.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18335423486490306156 20096714 4 18410011061089315320 21015797 1 8789724092535291449 21040471 1 18410574002447371362 5460574 1 9223234043950898816 5943 1 17177932411447795427 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.68 2.77 0.95 0.53 0 0.28 0 -0.38 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 175.292 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 63 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 12 1 -0.57 10 0.36 11 0.36 12 0.36 2 -0.42 3 -0.42 4 -0.73 5 -0.73 6 0.69 7 0.37 8 0.37 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 6 0 0 0 0 0 0 0 1 2