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94 90 56 61 88 108 103 143 137 138 9 146 7 33 45 120 124 24 57 125 60 141 20 41 89 30 115 26 113 35 70 36 80 130 73 59 42 22 67 102 14 104 58 11 139 55 68 95 112 101 147 50 98 3 86 72 64 131 78 83 16 32 37 133 52 93 31 28 75 65 142 92 76 47 110 81 13 40 19 51 25 10 82 85 21 99 29 117 144 69 1 54 48 62 4 118 77 39 5 122 17 66 46 79 134 109 119 44 15 27 106 23 91 132 53 100 49 123 6 129 105 84 127 71 43 136 111 114 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.45 10 0.27 11 0.27 12 0.27 13 0.41 14 0.27 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.06 23 0.14 24 0.57 25 -0.14 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.36 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.42 7 -0.55 8 -0.91 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 1 8 donor 6 15 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 3