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Software 2019.06.18 303.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 101 154 129 155 55 32 151 138 148 79 28 103 99 59 128 31 77 78 140 144 45 29 64 50 136 42 21 158 127 56 89 94 118 145 2 63 132 83 134 139 159 35 84 58 33 133 111 72 137 62 161 107 93 116 66 27 7 141 1 46 96 4 91 48 52 82 92 149 39 71 126 153 22 67 123 110 163 119 40 147 16 76 19 121 9 30 100 125 53 102 65 25 112 57 44 8 122 87 74 69 150 73 88 18 152 115 14 124 38 24 43 130 11 37 70 23 162 54 142 120 80 109 17 61 135 114 146 60 113 6 164 117 75 95 85 3 36 86 41 156 12 51 10 34 90 15 104 97 143 106 81 20 105 108 49 26 157 68 131 13 47 98 160 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 13 0.27 15 0.3 16 0.62 17 -0.14 18 -0.18 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 4 -0.36 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.73 7 0.27 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 19 20 21 22 23 24 rings 7 5 7 8 9 10 11 12 rings 27 0 0 0 1 1 0 0 1 2