119219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 8 18 9 19 11 5 6 7 11 12 13 8 14 10 15 9 10 16 17 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -2.1357 -3.1461 2.8583 0.8308 2.2599 0.0012 0.3237 -1.3355 -1.8426 -1.013 3.1988 2.6099 2.3724 0.3911 0.9604 -1.3948 4.2547 -3.0253 -3.318 1.9181 -0.6324 0.1681 -0.1224 0.0566 0.9905 -1.4023 0.8235 -0.4563 -1.5692 0.2258 -0.8021 0.9373 1.991 -2.2772 -2.5719 0.4009 1.6174 -1.583 0.0644 0.5096 1.3968 -0.5679 -0.9544 -0.4304 -0.3436 -0.0687 0.1559 0.0184 0.2198 -1.5395 -1.598 -0.6018 -0.4456 0.1908 -0.0498 0.3191 0.6228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D1B300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18412266167922174017 11769659 78 16153989178651416331 12932764 1 17775569727948546126 14325111 11 18410860923632582588 15310529 11 16515684497822754622 16945 1 18410862095974155039 20645464 45 17989205949679890070 20871998 184 18200038480832013631 21040471 1 18337682892590755062 22445834 79 17822280272036630706 23211744 41 17917714578065148622 23552423 10 18042418940662096966 2748010 2 18193570969033117503 369184 2 17846776317045086030 5084963 1 18200894910279698526 53812653 166 18272091543763599777 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 4.38 1.5 0.9 1.49 0.09 0.11 0.41 1.13 -0.98 -0.06 0.61 0.01 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 434.848 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 7 12 9 3 6 8 10 2 11 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 0.45 14 0.15 15 0.15 16 0.15 17 0.06 18 0.45 19 0.45 2 -0.53 3 -0.57 4 -0.14 5 0.2 6 -0.15 7 -0.15 8 0.08 9 0.08 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 4 1 1 donor 1 2 donor 1 3 acceptor 6 4 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 28