107812 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 8 7 6 6 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 2 3 5 13 6 11 12 6 7 8 9 10 1 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 -1.2093 -2.0446 -1.4299 2.7844 0.3855 1.5138 0.3198 0.5377 1.5719 1.3412 2.9757 3.5386 -2.8836 -0.1078 1.0765 -1.3531 0.1789 0.5968 -0.3914 0.8392 1.5254 -0.6448 -1.324 1.03 -0.4697 0.7267 -0.4985 0.1975 0.3007 0.2036 0.0248 -0.2281 1.0916 -0.5359 -1.2928 0.3202 -0.3237 -0.0181 0.5794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A52400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.9231 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 9655310232071777262 14390081 3 17989198248729909296 16714656 1 18260548879232303429 20096714 4 18339643334866308317 21040471 1 18265619788199534909 24536 1 18337942493320203980 29004967 10 18059860588345056274 5460574 1 8214141867302641484 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 110.61 3.28 1.09 0.67 1.65 0.13 0.07 -0.25 -0.24 -0.59 -0.12 -0.08 0.03 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 181.617 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 76.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 3 6 5 2 8 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 0.36 11 0.36 12 0.36 13 0.5 2 -0.55 3 -0.5 4 -0.99 5 0.19 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 4 cation 1 4 donor 6 0 0 0 0 0 0 0 1 1