7809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 7 8 8 8 3 5 7 4 6 8 4 9 10 6 11 12 13 14 15 16 17 18 2 1 1 2 1 1 1 1 1 2 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 -1.3949 1.3949 -0.6975 0.6974 -0.6975 0.6974 -2.8862 2.8862 -1.2296 1.2295 -1.2295 1.2295 -3.2815 -3.2816 -3.2614 3.2812 3.2813 3.2621 0 0 1.208 1.2079 -1.2079 -1.2079 0 0 2.1556 2.1556 -2.1556 -2.1556 -0.8803 0.8805 -0.0003 -0.8801 0.8808 -0.0006 0.0002 0.0002 0 0.0001 0 0.0001 -0.0003 -0.0003 -0.0016 0.0015 -0.0016 0.0015 0.5179 0.5174 -1.0285 -0.5191 -0.518 1.0276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E8100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 18.3608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18409441518292367291 14325111 11 18410856559639887008 15310529 11 16588297285219127028 16714656 1 18410857663646825286 16945 1 18410855464423129094 18185500 45 18410852178794357127 21040471 1 18338516459875210951 23235685 24 18410852165888310725 23402655 69 18195509417314275261 23552423 10 18260831548505399326 2748010 2 18122343750733660262 29004967 10 18333739004664464905 5084963 1 18343864419966090521 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 164.64 3.43 1.35 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 336.136 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 91 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 12 1 -0.14 10 0.15 11 0.15 12 0.15 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 0.14 9 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 1 6 1 2 3 4 5 6 rings 8 0 0 0 0 0 0 0 1 1