7768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 6 8 19 4 5 9 10 6 11 12 7 13 14 15 16 8 17 18 2 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 -2.4802 -0.6294 1.8824 1.7734 0.614 0.718 -0.5645 -1.3137 2.6992 2.172 1.578 2.7484 0.3472 0.8427 0.8828 0.7695 -1.2749 -0.258 -1.1316 0.0735 -1.2348 0.7424 -0.7337 1.5558 -1.4877 1.1295 -0.0449 1.1869 0.8306 -0.829 -1.1992 1.5081 2.6053 -2.5655 -1.2441 1.9633 0.9003 -2.0233 -0.355 -0.0599 -0.0037 -0.3815 -0.2547 0.4172 0.6135 0.024 -0.5858 1.0509 -1.4565 -0.1923 -1.3175 -0.0319 0.3122 1.4836 0.676 1.6396 -0.4568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E5800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.9831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18339080367627503266 20096714 4 18409450323012415918 21040471 1 18193556894219494832 23235685 24 18338796839788514760 23552423 10 18335989657574169430 241688 4 18122350068904930912 29004967 10 18187372020953963465 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 153.79 2.5 1.68 0.71 0.61 0.02 -0.04 -0.04 0.35 -0.39 -0.1 -0.01 0.03 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 296.615 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 6 1 -0.57 19 0.37 2 -0.73 6 0.3 7 0.06 8 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 1 2 donor 7 2 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 2