10797 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 2 6 3 4 5 7 8 9 10 6 11 12 1 1 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.0383 0.7097 -0.1713 2.1764 -1.4673 -1.2859 0.0855 2.6301 2.531 2.5307 -2.4149 -1.9601 1.0816 -0.0997 -1.1561 -0.0148 -0.5872 0.7762 -2.2058 -1.0108 0.5192 0.5185 -1.106 1.6201 0 -0.0001 -0.0001 0.0001 0.0001 0 0 -0.0003 -0.887 0.8875 0.0002 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A2D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.9674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9295024460884313506 16714656 1 18411143540943986846 20096714 4 18266459810751213152 21015797 1 9294127263849232171 21040471 1 18266459793560911361 23552423 10 18260835856405264878 29004967 10 18336272339431571586 5943 1 13867348658948642903 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 2.19 1.15 0.6 0.95 0.03 0 -0.05 0 -0.26 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 239.405 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 70.7 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 9 1 -0.28 11 0.15 12 0.15 2 -0.04 3 -0.15 4 0.18 5 -0.15 6 -0.01 7 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 5 1 2 3 5 6 rings 6 0 0 0 0 0 0 0 1 1