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85 16 56 42 97 81 48 22 74 83 43 87 59 99 84 95 61 101 32 89 53 28 64 12 2 77 72 102 71 15 67 29 23 24 94 54 45 80 50 69 11 34 70 46 14 86 82 21 19 9 41 79 57 93 38 98 30 76 20 47 5 78 10 96 33 51 40 17 7 3 4 18 90 63 25 36 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.06 10 0.06 13 0.27 14 0.27 15 0.45 16 0.57 17 -0.14 18 0.12 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.01 25 -0.15 26 -0.15 3 1.45 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 46 0.42 5 -0.65 6 -0.65 7 -0.81 8 -0.55 9 -0.98 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 donor 5 2 17 19 20 23 rings 6 18 21 22 24 25 26 rings 6 7 10 11 12 13 14 rings 26 0 0 0 0 0 0 0 1 3