13044596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 4 18 5 19 8 20 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 4 8 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.111 -0.7547 -2.8062 1.008 -0.4525 1.4077 1.991 -1.5043 -0.5673 1.2866 0.8216 2.4542 3.0184 1.9474 1.791 -1.4711 -1.3841 0.9657 -0.7598 -2.9065 0.1651 -1.56 0.2648 0.1142 -0.2315 1.491 -0.945 0.7013 -0.2476 1.543 2.2929 1.7125 -0.6897 -1.04 -1.9267 0.6974 1.729 -0.731 -1.5581 -0.6532 -1.4083 -0.0525 0.1711 0.0177 0.3925 0.5646 0.5276 -0.2126 1.4827 1.6513 0.104 0.3238 0.243 1.6174 0.0843 -1.3067 0.1387 -1.7557 -1.0245 -0.1338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C70B7400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.7776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18411134757619873969 21040471 1 18335142024419511841 24536 1 17202782486684628186 29004967 10 15626219113399270635 5084963 1 17749391421227238369 5943 1 13367313865033977572 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 147.03 2.86 1.34 0.89 1.51 0.02 -0.26 -0.14 0.32 -0.36 0.18 -0.3 -0.06 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 269.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 94.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 3 14 8 1 6 9 12 4 13 5 11 7 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 0.28 5 0.28 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 4 6 7 hydrophobe 8 1 0 1 0 0 0 0 1 1