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1043.862 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 271.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 62 66 121 28 167 181 36 87 142 68 133 50 56 75 138 120 7 149 115 188 45 187 104 151 135 114 5 34 182 74 15 112 40 77 25 81 164 123 54 12 170 122 71 93 134 177 57 44 184 147 41 171 79 89 176 139 140 82 103 39 186 33 59 141 94 102 136 16 86 76 97 105 52 42 185 165 3 27 113 155 88 162 106 9 125 157 49 4 144 183 92 153 146 98 172 72 154 65 124 21 14 174 101 60 67 132 129 117 84 126 10 168 19 160 175 96 46 107 152 91 159 73 173 148 24 70 119 179 53 11 178 8 85 111 20 150 35 47 95 26 137 158 6 128 18 118 30 166 180 58 13 23 108 37 90 22 38 55 17 143 189 29 161 51 99 83 31 64 127 69 110 100 63 169 109 145 43 116 2 80 32 163 78 156 130 61 131 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 10 0.28 11 0.28 12 0.46 13 -0.01 14 0.08 15 0.36 16 -0.15 17 0.41 18 -0.15 19 -0.15 2 -0.56 20 0.41 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 0.16 3 -0.82 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.57 40 0.15 44 0.15 5 -0.62 6 -0.6 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 5 acceptor 1 6 donor 3 3 4 12 cation 3 6 7 20 cation 5 1 4 12 13 14 rings 6 2 3 8 9 10 11 rings 6 5 15 16 17 18 19 rings 6 7 20 21 22 23 25 rings 25 0 0 0 0 0 0 0 1 3