26985 1 2 3 4 5 6 7 8 9 10 16 16 8 8 8 8 8 8 1 1 1 1 1 1 2 2 2 3 4 2 3 5 6 4 7 8 9 10 1 1 2 2 1 2 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 1.0224 -1.0224 1.5149 -1.5152 1.4747 1.3065 -1.4741 -1.3068 1.2755 -1.1754 -0.079 0.0783 0.6771 -0.665 0.6835 -1.4943 -0.6952 1.4946 1.6316 -0.2764 0.0843 0.0851 -1.2723 -1.2783 1.2307 -0.0441 1.2244 -0.0297 -1.3354 -2.1185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000696900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.1472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 21040471 1 18117560630492971913 24536 1 18113053826666731889 29004967 10 18196636605062043779 5084963 1 17975135344739650149 5943 1 12492889799493755817 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 137.12 2.26 1.24 1.24 0 0 -0.06 0 -0.05 0 -0.02 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 237.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 91.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 1.48 10 0.5 2 1.48 3 -0.68 4 -0.68 5 -0.65 6 -0.65 7 -0.65 8 -0.65 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 3 5 6 anion 4 2 4 7 8 anion 8 0 0 0 0 0 0 0 1 1