65040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 7 7 7 8 9 6 9 10 6 15 16 8 9 6 7 8 11 12 13 14 2 1 1 1 1 1 1 2 1 2 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 2.7822 0.6047 -1.6141 1.1912 -1.1633 -0.7554 -2.561 -0.0769 1.5925 0.8914 -3.3189 -2.7306 -2.7305 -0.4056 -2.616 -1.2295 -0.3971 -1.0559 -1.8744 1.2419 0.4775 -0.8078 1.0066 1.487 -0.0779 -2.0304 0.2193 1.6255 1.6256 2.5396 -1.7409 -2.8107 0 -0.0004 0.0002 0.0001 0 -0.0002 0.0001 -0.0002 0.0002 -0.0005 0.0001 -0.8874 0.8874 -0.0004 0.0011 0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE1000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.6573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.649 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 16660646194025069692 16714656 1 18337675204689095668 16945 1 18410575037429157060 18185500 45 18407758131709676834 21040471 1 18338797810345505189 23235685 24 18340763728498626281 23402655 69 17906714931483914037 23552423 10 18188209934903409718 2748010 2 18339359798189322564 29004967 10 18188782625647778529 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 164.4 3.06 1.68 0.58 0.51 0.31 0 -0.15 0 -0.59 0 -0.04 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 338.173 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.3 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 13 1 -0.57 10 0.37 14 0.06 15 0.4 16 0.4 2 -0.54 3 -0.9 4 -0.66 5 -0.12 6 0.21 7 0.14 8 0.38 9 0.84 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 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 6 2 4 5 6 8 9 rings 9 0 0 0 0 0 0 0 1 9