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1.4554 3.1596 2.5833 -0.8452 -0.5644 0.9548 1.3459 2.5939 -0.5618 2.3062 0.2034 -0.1021 0.5929 1.0576 -1.3465 -0.7622 0.6346 0.9295 0.7775 -0.684 0.3682 2.403 -0.4513 -2.0897 0.889 -0.6688 0.0453 0.3727 -1.1848 -0.6642 0.3741 0.3861 1.3682 1.2224 -1.198 -1.1914 3.0405 2.7787 2.5294 -1.3196 0.3384 -2.8816 -2.1554 -2.306 1.6965 -1.0854 0.9361 -0.7086 -1.9931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041F4B1B00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.3199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18192986239343119715 11578080 2 17834650736060224200 12363563 72 17487595469133908412 12549972 3 18129359580545608009 12553582 1 18057036904750640056 12707595 3 18059281098129940117 12824470 246 18340211790804558753 12892183 10 11527649878576965404 13103583 49 17630913610622888043 13533116 47 18058167418428506019 13911882 115 18192156120684715177 14251731 5 18410860983857375431 14251751 18 18114451288855840034 14251764 30 17631754723479334838 14252887 29 17632569453395601296 15342816 4 16952796510098678281 15664445 248 17459747215067585885 193927 3 17988089872526836254 20626108 58 17677874782815617722 20645477 70 17915998292291797885 20693207 138 18407754850655453605 21713013 43 18260550008945729205 23379529 103 18270412602530616254 235170 7 17095514128284969967 23559900 14 18261382365234374965 2838139 119 15864655898580981958 2871803 45 18187081788829222855 3737641 26 18336562589448779579 6049 1 18339348752035051797 6786 2 16479075360702167184 81228 2 15679363209228184624 94968 8 18339927120403529433 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 364.21 9.14 3.3 1.73 6.91 1.47 0.09 7.99 -2.69 0.5 1.3 -0.32 -0.84 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 711.92 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 218.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 131 37 224 203 338 300 166 233 54 284 322 248 339 174 287 306 172 262 356 318 267 40 167 231 122 304 397 97 408 385 215 222 118 279 29 142 301 109 214 180 239 211 155 372 290 116 369 364 344 58 269 198 36 241 173 295 92 161 160 84 24 328 126 321 314 145 85 151 363 400 125 349 371 73 223 98 199 409 383 376 78 210 178 34 114 366 353 137 244 182 206 191 107 225 218 308 380 59 176 365 171 226 255 310 204 38 156 238 398 348 331 396 28 46 278 147 53 402 219 394 183 100 120 187 3 299 313 162 368 312 39 102 148 134 48 235 392 302 200 311 403 195 94 326 340 213 256 205 69 274 12 330 196 261 320 93 207 305 293 80 186 175 285 154 51 143 216 357 115 292 111 257 165 395 243 332 217 153 355 23 352 316 31 362 303 230 317 387 22 18 177 288 113 103 164 5 140 192 389 119 289 250 325 378 232 220 361 25 110 123 367 406 298 319 228 282 283 14 81 271 83 382 346 221 336 19 90 329 27 254 379 188 386 44 208 128 168 189 374 184 201 35 342 253 404 60 360 17 393 240 358 246 296 135 359 91 63 251 324 57 157 249 99 41 1 146 242 258 185 373 334 259 323 62 229 138 112 50 141 388 399 130 193 56 294 104 61 377 71 265 275 20 11 307 405 124 74 67 70 286 390 375 181 7 52 202 309 49 276 89 281 159 252 66 77 105 169 96 95 42 337 152 121 273 272 277 129 237 76 149 291 108 2 350 197 407 227 30 55 86 26 68 236 327 381 212 260 117 47 280 297 127 245 354 190 16 345 209 88 384 341 65 263 136 133 247 264 270 179 82 391 139 64 33 343 266 106 87 75 72 268 170 234 45 21 8 315 351 335 333 6 158 79 347 43 13 194 9 144 132 10 15 101 32 150 401 370 163 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.18 10 0.27 11 0.27 12 -0.15 13 -0.15 14 0.2 15 0.18 16 -0.15 17 0.18 18 0.36 2 -0.18 3 -0.81 32 0.15 33 0.15 36 0.15 4 -0.56 5 0.14 7 0.27 8 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 cation 1 4 acceptor 1 9 hydrophobe 6 8 12 13 15 16 17 rings 18 1 0 1 0 0 0 0 1 1