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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -1.1928 3.0215 3.6746 5.6114 1.464 3.3449 5.3186 1.0419 -0.2077 0.1477 2.1017 -1.6249 0.1493 2.7301 3.7985 -2.4323 -2.0612 4.09 -3.6759 -3.3048 -8.2192 -4.1122 -9.5537 -7.2869 -9.5868 -8.1279 -7.7657 -5.3859 6.0111 -6.4569 5.4641 7.2382 6.1441 7.9181 7.3711 4.3539 0.8338 -0.0317 -0.3456 1.8251 2.2752 0.6014 0.6883 4.5564 4.2602 -2.1023 -1.4458 -1.1637 -4.2938 -3.6311 -8.2989 -10.4047 -9.5892 -7.0014 -6.3692 -10.1025 -10.1239 -7.9545 -7.8704 5.7576 -8.5053 -7.709 4.4988 7.6753 8.8735 7.9056 3.5612 4.4205 4.0861 -5.3479 -4.0588 0.7258 4.8581 -2.7827 -1.2209 0.0448 -1.7111 -2.5935 -3.3745 -1.5198 -1.8825 -4.8851 -3.1265 -2.2064 -2.1018 -1.0385 -0.0727 -1.4773 -0.4142 1.7319 -0.6336 2.4685 2.7944 3.2835 3.483 1.2021 0.0066 1.2358 0.5448 2.4756 1.1687 3.648 2.3412 3.581 4.8541 -0.7934 -3.2187 -3.0168 -0.7134 -2.4248 -5.2351 -5.3348 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18113056039519122447 3918712 181 18409729560327548609 4169191 19 18341336613650757849 4258327 124 18202844358082559007 5372103 7 18408323268265838057 5718773 13 8899827542021170481 57634706 306 18410011014346413091 6327066 14 18412267267513429858 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 702.44 28.77 7.51 1.51 41.63 0.12 0.03 -51.33 -7.4 -6.49 -2.76 1.29 0.18 4.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1499.518 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.8 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 226 25 222 241 170 215 153 123 219 32 199 192 89 165 223 54 91 55 131 220 251 125 232 197 46 225 111 9 94 116 185 88 49 188 230 177 34 2 61 195 174 245 124 173 217 190 255 70 100 244 166 243 129 176 198 221 229 227 162 236 145 265 206 15 63 208 112 157 95 259 48 19 35 106 80 104 181 82 102 65 194 101 261 164 239 28 45 231 93 122 257 30 168 152 20 92 98 57 196 212 99 180 115 26 258 175 143 178 118 210 72 16 43 224 159 12 263 205 117 237 228 47 128 121 59 167 18 36 42 21 256 200 68 139 53 27 110 246 83 137 142 138 247 238 240 71 191 254 66 182 108 184 156 75 172 161 103 233 77 140 23 69 151 260 158 253 169 262 87 189 38 211 209 41 31 136 7 107 85 13 119 235 163 76 213 50 266 79 183 40 149 62 242 204 17 218 97 114 248 90 130 33 105 67 264 14 144 78 134 64 203 109 171 127 249 58 160 141 187 186 84 74 207 8 146 193 39 216 132 29 10 51 52 214 4 6 73 154 155 234 86 81 126 96 202 135 133 120 150 147 113 56 24 179 252 250 5 44 3 11 60 148 201 37 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 0 3 0 0 0 0 1 4