811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 9 9 7 14 8 15 7 8 6 7 10 11 8 9 12 13 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.946 1.1568 -1.5445 2.7039 -0.7424 0.5935 -1.7483 1.6067 0.9201 -0.6617 -1.1338 0.2221 1.8766 -3.6199 1.8142 0.3774 1.6569 0.0245 0.2103 -0.2395 -0.615 0.0511 0.422 -1.8878 0.6287 -1.0706 -2.6944 -2.17 0.5811 2.3541 -0.3769 -0.3326 1.38 0.4842 -0.916 -0.3382 0.1755 -0.0094 -0.0664 -1.5779 -1.5162 -0.2684 0.3607 0.3061 -0.1227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000032B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.1203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 13758355583041927481 18185500 45 18060414716171842509 20096714 4 18272090547304559934 20653085 51 16270826561463362120 21040471 1 18268711786927583022 24536 1 17314249824731649847 29004967 10 18261116227279604562 5084963 1 18201721807332172870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 161.74 3.31 1.36 0.91 1.01 0.31 0.14 -0.71 0.34 -0.76 -0.11 0.31 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 314.345 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 97.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 14 9 16 10 4 7 3 8 13 2 11 12 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 12 0.15 13 0.15 14 0.5 15 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.2 6 -0.12 7 0.66 8 0.71 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 1 3 7 anion 3 2 4 8 anion 9 0 0 0 0 0 0 0 1 1