8857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 3 5 5 4 7 8 9 10 11 6 12 13 14 1 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 14 -0.2577 1.2472 -1.347 -2.6506 0.9867 2.0213 -1.2894 -1.2895 -3.5065 -2.7149 -2.7147 1.9158 1.9167 3.0182 -0.4782 1.2745 0.4499 -0.3197 0.0789 -1.0053 1.0804 1.0807 0.3609 -0.9687 -0.969 -1.6188 -1.6175 -0.5553 -0.0002 0 0.0001 0.0001 -0.0001 0.0001 0.8943 -0.894 0.0002 -0.8795 0.8794 -0.8982 0.8994 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000229900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.2216 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9294988177206305730 20096714 4 18340207504437558272 21040471 1 18194402418666457856 23552449 11 18334562538852596186 24536 1 18410563003115325601 29004967 10 18339360769026024282 5460574 1 9295286144667593923 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 111.74 3.36 1.07 0.58 1.46 0.16 0 -0.76 0 -0.47 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 197.193 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 73.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 5 4 8 2 3 6 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.43 2 -0.57 3 0.28 5 0.66 6 0.06 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 2012.02.08 1 1 2 acceptor 6 0 0 0 0 0 0 0 1 1