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Scientific Software 2019.06.18 448.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 19 9 5 11 7 8 4 10 18 16 13 12 14 2 17 3 6 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.56 10 -0.14 11 0.3 12 0.1 17 0.35 18 0.37 19 -0.14 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.04 30 0.14 32 0.28 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 0.2 57 0.15 58 0.15 59 0.15 6 0.28 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 0.32 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.04 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 5 13 14 hydrophobe 3 6 15 16 hydrophobe 5 3 5 7 9 11 rings 5 4 6 8 10 12 rings 6 10 12 22 24 35 37 rings 6 25 26 29 30 31 38 rings 6 9 11 21 23 34 36 rings 40 0 0 0 3 0 3 0 1 1