10848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 8 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 19 20 21 22 3.4611 -3.4404 0.0018 1.3643 -0.915 -0.4331 1.7962 -2.3217 0.4868 2.0748 1.4415 -0.6578 -0.9077 -0.481 -1.4184 1.7686 1.2183 -2.3637 -2.7555 0.6651 1.4493 0.0255 -1.5619 -1.5907 0.4657 0.1582 -0.6009 1.7479 -1.1889 -0.2876 2.8582 0.8991 0.1547 -1.553 -0.7482 1.735 2.0351 -1.2051 -2.0295 -0.1866 0.6023 2.8138 2.8562 3.83 -0.1564 -0.1576 0.2247 -0.2083 -0.1762 -0.328 0.3502 0.3095 0.142 0.1735 -1.3038 0.2964 -1.2642 -1.4238 0.0478 1.4442 -0.0356 1.3987 -0.1476 1.2222 -0.3792 -0.0694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A6000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.0585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17834113426201047757 18342897 69 18191864522739548290 19021347 4 17042040737224288192 20645477 70 18120926463873482503 20653091 64 18269845374794256625 20711978 78 18194667392537164197 20711985 327 18342745130061512623 20711985 344 18120644747612919763 20871998 184 18129095615617332126 20871998 22 18411979169754839754 21040471 1 17112414974670697269 23552423 10 18114468864051574598 23552449 1 18194960747398774376 7364860 26 18196935697741213169 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 183.97 4.84 2.71 0.67 0.47 2.27 0.01 -4.92 0.17 -0.5 0.01 0 -0.02 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 313.012 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 11 15 10 8 16 9 6 14 2 3 17 18 12 13 5 4 19 20 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.29 2 -0.29 3 -0.81 4 0.27 5 0.27 6 0.27 7 0.29 8 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 3 cation 9 0 0 0 0 0 0 0 1 1