594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 13 7 14 7 5 11 12 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.976 -1.4422 -1.5785 0.5091 0.1743 1.3878 -1.0265 -0.1394 1.1402 2.2226 0.8058 1.3054 2.3977 -2.2213 -0.9107 -1.2519 0.3574 1.8031 0.5237 -0.4086 -0.113 0.716 -1.3264 0.0625 1.6874 2.2097 0.3004 -1.6426 -0.9628 0.5781 -1.0131 0.0804 0.6543 0.6888 -0.0256 1.6881 1.2331 1.2198 -0.8877 0.57 -1.3542 0.1278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000025200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.2123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 15823066956410464072 139733 1 11386375837152755234 16714656 1 17981624666482150064 20711978 78 18057045928640472079 21040471 1 17751617893565953585 24536 1 18272081746895465009 29004967 10 18273218612001650242 5943 1 9791597120917798192 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 131.19 2.33 1.38 1.04 0.75 0.46 -0.09 -0.92 -0.54 -0.03 0.02 0.03 -0.12 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 231.824 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 7 9 8 4 3 10 2 6 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.41 11 0.36 12 0.36 13 0.18 14 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 6 0.23 7 0.66 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 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 7 anion 7 1 0 1 0 0 0 0 1 1