7047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 3 10 3 4 5 6 7 11 9 12 8 13 8 14 15 10 16 17 1 2 1 2 1 2 1 1 2 1 1 1 2 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 1.1893 0.0056 0.0323 -1.2205 1.2293 -1.1835 -2.4216 -2.4027 2.4231 2.3486 -1.2465 1.2587 -1.1959 -3.367 -3.3351 3.3782 3.249 1.3914 -0.7077 0.7027 -1.3943 -1.3907 1.3807 -0.6908 0.6983 -0.6838 0.6942 -2.4818 -2.4779 2.4691 -1.2247 1.2553 -1.1958 1.2997 0 0 0 0 0 0 0 0 -0.0001 0.0001 0 -0.0001 -0.0001 0 -0.0001 -0.0001 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B8700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.8291 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12524768 44 18340491058241802343 12897270 3 18410574006636850255 14325111 11 18410855460133670401 16945 1 18410856555365960263 18185500 45 18410854399297749895 193761 8 15672386902074410287 19973954 147 18411140229350108709 21040471 1 18410856529685866244 23402655 69 18268412557099870877 23552423 10 18260831522424242246 241688 4 18335420127752157720 2748010 2 18410574015221503623 29004967 10 18335424585933323250 369184 2 18409445882068868979 5084963 1 18272369763028298115 528886 8 18411414012072034403 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 3.53 1.65 0.61 0.1 0 0 0.01 0 -0.04 0 -0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 442.583 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 107.6 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 16 1 -0.62 10 0.16 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 3 0.31 4 -0.15 5 -0.15 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 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 6 1 2 3 5 9 10 rings 6 2 3 4 6 7 8 rings 10 0 0 0 0 0 0 0 1 1