91606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 9 10 12 7 9 7 13 14 9 15 16 8 11 10 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 4 5 8 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.3082 1.0799 -0.9309 -1.0002 1.0824 -2.9473 0.4159 1.1563 -1.6008 0.4365 0.5078 -1.4842 0.6119 0.9664 -3.5245 -3.406 -0.0129 -2.3329 -1.1691 1.1767 2.4066 -0.0487 1.227 0.0108 0.0415 -1.2989 1.2518 -2.0205 3.2422 2.4198 0.7821 -0.9461 -0.4357 0.1584 0.0366 0.1062 -0.0803 -0.2729 0.4656 -0.0254 -0.0357 0.0832 1.5572 0.0063 0.2652 -1.0931 -0.3446 -0.385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000165D600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.0996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.572 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17108767877415863385 16945 1 18410293614160696691 18185500 45 18267868276503712075 193761 8 17690279730444944538 21040471 1 17907011034190117817 23552423 10 17974295326108308310 241688 4 17978509728423256793 2748010 2 18049725410202978119 29004967 10 18335708204241094011 5084963 1 18130228280007748041 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 174.13 2.66 2.16 0.61 1.45 0.04 -0.02 0.05 0.41 -0.99 -0.12 -0.04 0.03 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 359.438 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 0.63 12 0.37 13 0.36 14 0.36 15 0.4 16 0.4 2 -0.57 3 -0.49 4 -0.7 5 -0.99 6 -0.85 7 0.58 8 0.51 9 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 donor 6 3 4 7 8 9 10 rings 10 1 0 1 0 0 0 0 1 27