586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 18 9 6 7 8 8 15 16 8 17 9 10 11 12 13 14 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.9551 1.4662 -0.5505 -2.6825 -1.3674 0.7512 -0.7951 -1.5112 1.7341 1.123 0.6771 0.0646 -0.9812 -1.6514 -2.8698 -3.4214 -2.2162 3.5857 -0.4391 0.0437 0.5168 0.0107 -1.7387 0.1847 1.9372 -0.4512 -0.0641 0.9982 -0.7169 2.555 2.1203 2.286 0.992 -0.6339 -2.2151 -0.6055 -0.297 1.3508 -0.3703 0.5093 -0.2336 -0.9467 -0.1268 -0.0468 0.1611 -1.5789 -1.564 -0.4092 0.9368 -0.7133 0.6751 0.7699 0.0899 0.4359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000024A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.6128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18409452466174593031 18185500 45 18040994089456077451 20653091 64 17901952168622063337 21040471 1 17977094665553849460 23552333 60 17312816082890989472 29004967 10 15719389550998692300 5084963 1 17917424306958420708 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.53 3.34 1.42 0.91 0.9 0.33 0.13 -0.74 0.38 -0.79 -0.13 0.28 0.02 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 298.877 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 13 3 15 6 7 5 9 14 8 12 11 10 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 15 0.4 16 0.4 17 0.4 18 0.5 2 -0.57 3 -0.79 4 -0.85 5 -0.85 6 0.43 7 0.37 8 0.55 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 1 2 9 anion 4 3 4 5 8 cation 9 0 0 0 0 0 0 0 1 1