12305030 1 2 3 4 5 6 7 8 9 10 8 8 8 8 8 6 6 6 6 6 1 2 3 4 5 6 6 7 8 9 6 7 8 9 10 7 8 9 10 10 2 2 2 2 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 2.3473 1.5721 -0.1213 -1.3757 -2.4223 1.2224 0.8187 -0.0632 -0.7165 -1.2615 0.8902 -1.9573 2.5075 -2.0998 0.6593 0.4636 -1.0193 1.3059 -1.0935 0.3434 0.0007 -0.0013 0.0014 0.0023 -0.0018 -0.0004 -0.0004 -0.0004 0.0003 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBC28600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 9186488562834815817 16945 1 18410856551139759620 18185500 45 18410855503083129014 21040471 1 18410573976603857477 23552423 10 18261116317774728126 241688 4 18122344566851468657 2748010 2 18411421708701206895 5084963 1 17770490941773806203 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 176.45 2.38 2.38 0.56 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 370.213 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 98.2 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 10 1 -0.57 10 0.57 2 -0.57 3 -0.57 4 -0.57 5 -0.57 6 0.57 7 0.57 8 0.57 9 0.57 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1