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1.1456 1.2711 1.7884 3.8634 2.1913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FAEDF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.2365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11434127 23 18340197493839248368 12202916 173 18412535531313442098 14068700 675 18337685100467858733 14068700 686 18058724681681710284 14394314 77 18340204086329711785 14705955 166 18268706113755800376 15347590 135 18409725127862549400 15775530 1 17905058298146274571 22223350 30 17899985121261958257 3383291 50 18113057134319824499 57527452 28 17385719175611481794 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 1000.03 18.12 9.4 3.46 0.89 13.09 1.96 -7.1 -7.42 0.14 -7.35 -2.39 -2.54 3.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 2107.824 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 567.8 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 156 125 280 159 233 311 72 85 139 326 281 274 166 270 301 157 300 146 19 66 284 196 133 44 210 83 319 248 134 56 187 25 2 104 305 142 84 99 271 214 212 282 150 61 231 315 293 220 192 235 101 41 288 59 78 203 111 306 47 224 173 323 68 154 226 176 297 253 229 302 279 55 168 239 17 158 228 184 255 165 169 252 143 264 174 189 15 89 58 163 320 4 236 285 32 283 171 95 116 310 91 65 258 191 140 106 267 230 180 103 34 151 199 67 90 28 49 286 11 246 26 261 215 141 242 247 222 54 251 294 195 102 79 314 124 197 237 136 204 202 127 14 137 93 321 13 209 292 43 155 277 316 249 307 109 52 260 27 205 75 113 149 265 115 177 245 257 53 50 223 198 303 304 94 18 35 39 8 96 273 132 219 256 179 114 10 167 206 243 263 92 112 161 160 82 175 200 182 190 208 80 287 97 259 70 135 77 33 312 120 126 152 225 232 144 22 186 218 122 325 81 69 128 290 121 183 148 38 181 276 130 30 29 299 138 131 211 108 76 295 269 213 45 145 9 308 118 87 31 162 71 262 296 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acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 9 donor 5 5 10 14 15 18 rings 5 6 7 13 16 21 rings 5 8 9 28 30 31 rings 6 17 22 23 26 27 29 rings 6 32 36 37 40 41 46 rings 6 34 38 39 42 43 47 rings 6 35 44 45 48 49 50 rings 50 4 3 1 0 0 0 0 1 8