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-1.5769 -0.5929 0.7973 1.5398 -0.4561 0.4044 1.6538 0.6725 0.9598 0.2415 0.3787 1.2703 1.1275 0.132 -0.8535 -0.583 -1.672 0.9915 1.0887 -2.8646 -2.8202 -0.1852 -1.2892 1.3532 2.2593 2.3995 3.5168 3.3915 0.34 0.2822 1.6304 -2.4883 0.6423 1.8633 2.313 -1.2134 2.5225 0.7833 1.762 1.9976 1.7279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0155B66800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.6189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411416237403339269 10190206 1 18268978951253151215 10369192 42 18334296470029460949 10674148 151 17918273143796054960 10906281 52 18342460378863609772 10985338 8 16557071026526885345 11007060 377 18198897209231560632 11445158 3 17313386767985800413 11823591 26 18342168964857744485 1200032 147 17274835597436244745 12047536 79 17979085890873500353 12788726 201 17686350067292655543 12988421 55 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17632566184862367950 57527306 92 16629701646780582947 59755656 520 18341326773168077556 613672 6 9439126532157174725 6669772 16 18412544289136673206 6698420 124 18341897424494045104 6703917 75 18338241586226349966 7226269 152 18131064965787276976 9896288 288 18341335608380678635 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 653.18 18.25 5.7 2.04 12.68 10.19 0.11 -29.73 -7.79 0.52 -1.52 -2.91 -0.48 -2.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1397.881 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 73 298 8 18 246 239 368 255 327 128 345 252 241 217 347 156 60 59 139 119 141 87 329 151 126 183 318 163 167 236 377 309 97 351 196 202 357 161 296 186 265 77 184 300 352 316 242 145 54 44 372 215 69 226 332 99 37 103 105 381 324 112 10 108 266 315 36 245 325 49 342 254 306 275 211 201 6 86 115 317 264 181 177 337 220 16 256 169 336 282 57 81 104 209 39 358 137 277 370 223 304 294 206 89 378 221 287 367 279 240 299 303 334 61 175 133 45 159 308 360 310 356 314 153 379 166 113 207 219 93 53 340 224 218 228 150 262 129 35 350 250 323 203 125 319 19 344 365 76 75 4 71 326 70 98 284 237 375 31 251 85 52 117 376 200 267 140 216 34 362 292 311 243 259 30 359 247 189 227 100 258 101 23 283 280 82 154 383 268 28 373 41 312 274 180 64 335 293 176 109 149 66 62 364 95 192 198 354 182 114 29 261 138 222 157 366 338 263 84 17 285 225 58 353 331 90 371 51 230 185 320 135 158 5 50 297 204 278 146 302 257 269 349 123 111 88 148 249 187 208 199 162 289 173 170 382 272 106 80 172 188 25 130 43 333 160 295 361 328 165 194 235 276 348 339 253 94 116 248 48 47 322 155 233 301 15 91 190 271 168 195 55 132 20 102 341 3 67 121 213 307 134 21 212 380 197 164 374 12 110 83 343 232 131 313 152 369 291 118 40 363 355 330 229 346 143 68 290 32 74 286 96 260 124 288 174 122 127 56 107 321 144 79 26 142 205 11 27 22 270 193 214 191 178 231 65 210 42 92 179 281 2 147 244 46 9 38 14 305 33 234 238 24 171 120 78 136 273 72 13 63 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.12 12 0.3 13 0.3 14 0.27 15 0.71 16 -0.24 19 -0.15 2 -0.08 20 -0.15 22 0.44 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.04 31 -0.15 32 -0.15 33 0.16 4 -0.02 43 0.36 5 -0.66 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 7 0.05 8 -0.41 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 6 cation 1 6 donor 1 7 cation 1 8 acceptor 3 14 17 18 hydrophobe 5 2 30 31 32 33 rings 5 4 8 25 28 29 rings 5 7 16 19 20 21 rings 6 19 21 23 24 26 27 rings 6 5 9 10 11 12 13 rings 33 0 0 0 0 0 0 0 1 1