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Scientific Software 2019.06.18 448.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 52 7 24 2 49 31 28 20 53 19 48 38 46 14 25 44 50 40 55 51 11 8 12 30 57 41 29 54 6 5 34 35 56 43 23 39 21 42 13 18 37 22 26 16 9 45 27 15 10 33 3 47 17 32 36 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.04 10 -0.14 11 0.3 12 0.1 13 0.35 14 0.37 2 -0.57 21 0.5 22 0.5 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -1.01 30 0.5 31 0.5 32 0.5 33 0.5 34 0.5 35 0.5 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -1.01 5 0.2 6 0.28 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.32 70 0.15 8 -0.04 89 0.15 9 -0.14 90 0.15 91 0.15 92 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 cation 1 3 cation 1 4 cation 3 5 17 18 hydrophobe 3 6 19 20 hydrophobe 5 1 5 7 9 11 rings 5 2 6 8 10 12 rings 6 10 12 26 29 37 39 rings 6 9 11 25 28 36 38 rings 39 0 0 0 2 2 0 0 1 1