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Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 275.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 70 165 47 163 132 82 89 151 208 22 34 103 60 52 116 105 78 147 83 206 55 77 140 154 133 119 90 195 149 167 54 145 190 184 112 162 124 6 45 79 203 96 207 161 148 44 24 12 84 59 182 142 61 174 191 113 43 15 17 143 131 101 139 137 48 57 155 150 156 114 130 158 122 111 38 144 152 183 93 115 199 80 67 53 128 81 62 121 65 49 189 136 66 86 201 31 164 106 100 56 8 35 72 26 104 134 33 172 28 179 120 188 205 5 171 27 157 23 13 4 196 42 95 170 39 3 7 168 58 186 16 204 197 51 108 193 109 40 192 202 9 88 176 21 107 187 30 98 19 36 181 169 125 91 110 117 178 50 129 138 92 2 159 123 180 209 76 153 135 20 68 73 141 102 74 175 97 63 118 194 85 14 87 41 126 29 46 185 10 64 177 32 173 127 166 37 71 200 146 11 25 75 94 198 160 18 99 69 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.38 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 0.44 18 0.5 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 0.19 24 -0.15 3 -0.19 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 40 0.37 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.14 7 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 4 donor 1 5 donor 4 6 8 9 10 hydrophobe 6 19 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings 24 0 0 0 0 0 0 0 1 3