338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 15 10 16 10 5 6 10 7 8 11 9 12 9 13 14 1 1 1 1 2 1 2 1 2 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 16 0.2626 2.2319 2.4659 0.279 -0.4094 -0.4275 -1.8043 -1.8223 -2.5108 1.7349 0.0796 -2.3539 -2.3728 -3.5968 -0.3805 3.2128 -2.1794 1.3945 -0.6561 0.2094 -0.9983 1.4075 -1.0077 1.3979 0.1904 0.2418 2.3632 -1.941 2.3304 0.1831 -2.9057 1.4077 -0.1866 -0.4792 0.473 0.0344 -0.0809 0.1399 -0.0907 0.13 0.0146 0.0455 0.2437 -0.1801 0.215 0.0077 -0.2573 -0.4679 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000015200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.8862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 18117839897809013233 14325111 11 18410575080400026481 16945 1 18338238133267777341 18185500 45 17976820109853530318 21040471 1 18412824694054012216 23552423 10 18335140869041894566 241688 4 17185599014007255723 2748010 2 18410856602710879397 29004967 10 15647048283024173044 369184 2 18413102879165031913 5084963 1 18202282476673803808 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 188.19 3.22 1.81 0.63 0.61 0.36 0 -0.49 -0.06 -0.05 0.09 0.04 -0.03 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 398.38 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.53 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.5 2 -0.65 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 4