8369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 4 9 5 15 7 5 6 7 10 11 12 8 9 13 14 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.0308 0.2303 -2.2683 1.1656 0.104 2.5915 -1.2636 -1.3623 -0.228 2.9373 2.7416 3.2349 -2.3371 -0.1883 1.164 -1.4007 2.1867 0.9312 -0.016 0.8163 0.4396 0.2288 -1.243 -1.9429 0.602 1.3555 -0.3216 -1.7127 -3.0225 2.4312 -0.0012 -0.0009 0.0001 0.0005 -0.0007 0.0012 0.0006 0.001 -0.0006 1.0266 -0.5778 -0.4544 0.0017 -0.001 0.0943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.4851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11741257444270809595 16945 1 18194401327655282278 18185500 45 18410290315451856910 21040471 1 18410856542512719874 23552423 10 18260551168919448454 2748010 2 18411422778090047839 29004967 10 18261685769981549105 5084963 1 17914620694009968235 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 2.58 1.99 0.58 0.89 0.07 0 0.23 0 -0.37 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 345.047 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.15 13 0.15 14 0.15 15 0.45 2 -0.53 3 -0.57 4 -0.06 5 0.09 6 0.14 7 0.54 8 -0.14 9 -0.07 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 1 4 5 7 8 9 rings 9 0 0 0 0 0 0 0 1 5