7217941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 17 18 18 19 19 21 21 22 23 25 25 26 26 27 12 24 11 17 13 20 16 20 8 8 21 24 25 24 26 12 15 28 29 16 17 18 19 20 16 30 31 22 32 23 33 22 23 34 35 27 36 27 37 38 1 1 1 1 1 1 2 2 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -4.6056 -1.8356 1.6726 0.2397 1.6468 8.527 8.439 7.8769 -6.9309 -6.9606 -2.4988 -3.9888 0.3 3.714 -1.8624 -0.382 -0.4616 4.4258 4.3283 2.2326 6.4622 5.8158 5.7183 -6.3413 -8.2556 -8.2843 -8.9916 -4.433 -4.2957 -2.3889 -0.071 3.9333 3.7734 6.3626 6.1883 -8.7248 -8.7777 -10.0536 0.6184 0.2299 -0.5197 -2.2981 1.0801 1.2892 -0.8228 0.2445 -0.6874 1.6549 -0.661 -0.5792 -0.5668 0.3233 -1.519 -1.5293 0.2313 1.4725 -0.8512 0.3511 0.2707 1.4458 -0.8779 0.5183 -0.7273 1.5431 0.3665 -1.5608 -0.2872 -2.2112 0.968 2.3941 -1.7625 2.3599 -1.8116 -1.6955 2.4561 0.3057 0.6532 -1.2938 -0.5569 1.0945 1.1229 0.1244 -0.4677 -0.1219 0.5024 -0.0628 -0.4635 -0.549 -0.5247 0.218 0.3475 0.3707 -1.2809 0.4911 -0.1627 0.3364 -0.005 0.3784 -0.2755 0.3311 0.2496 -0.2983 -0.1576 -0.3479 -1.5596 0.9938 -1.9688 0.7865 -0.3648 0.5958 -0.5737 0.3878 -0.6141 -0.3536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006E231500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.907 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040714762574782193 100830 39 18343303657000537417 10165383 225 18333167271381779306 106641 1 17531249474323727881 10670039 82 16702024141668932745 10674148 151 18334290985915003904 11135609 127 16773223115978796312 11408170 108 15697449819871426278 12082328 90 8574443010674183275 13540713 4 16807837751607079567 13685833 64 8358258151085605761 13968360 50 15841558444097731877 14123256 10 8430316835459865824 14150022 121 17749385920018465013 14251764 18 18411133640886263366 14251764 46 18410293613986616815 14933364 13 18413388739741026189 15183329 4 16415479346485235753 15301273 46 17821446842175231787 15461852 350 18059851801643926503 15840311 113 18261395585418382644 15849732 13 18334577953970340973 18006028 8 14056719054719606367 18335252 114 17489583459250544601 18335252 98 10737280247534083600 21033648 29 18199454627921135088 21150785 3 13398631649627457837 21267235 1 8070029973851869002 21585482 111 18263924329287741429 21792934 111 17917704709638824040 21792961 116 15985110708180230719 22224240 67 17821446863750386307 23559900 14 18337948017703188144 249057 3 16630521860462588469 2838139 119 17489867142257287433 28498 318 17988927756385215414 3009799 131 12463571777073994235 335352 9 18059857285383583740 4073 2 18262520411045291834 4325135 7 17203608182375556205 437795 83 18129936764548642573 5219985 9 14923943462064894007 5283156 175 7925914785406559517 5385378 56 17895471436418978394 5758199 1 18113899356079004267 59682541 35 16660647379378216161 5969126 39 10880000137990215891 59755656 520 18408879664247352391 6081469 158 14117804600796535232 67123 10 18413388748515655175 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.34 28.99 1.58 0.9 11.94 0.09 -0.06 -9.07 0.09 0.07 0.3 0.22 0.04 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 284 38 381 346 287 191 304 35 366 370 29 303 59 396 122 349 408 352 26 388 400 186 30 28 347 199 95 338 311 9 289 291 158 314 209 14 295 107 307 313 96 34 319 217 2 137 89 188 177 144 131 81 224 403 138 5 280 336 128 351 16 160 169 409 243 68 395 329 260 31 205 253 227 132 379 15 407 57 264 292 326 63 234 180 10 308 161 399 156 251 299 368 66 78 4 328 149 321 263 362 371 7 339 216 79 152 254 72 410 344 164 20 375 142 325 54 139 214 367 298 22 290 140 173 213 179 193 256 157 394 276 174 24 282 373 90 51 143 361 252 210 305 240 391 312 393 159 334 124 285 194 192 384 231 40 75 300 244 223 315 348 77 6 286 327 21 402 207 272 208 302 211 203 99 69 247 249 390 83 248 357 200 387 170 310 269 404 114 330 376 270 274 49 184 350 320 241 258 369 353 171 166 283 100 412 25 281 232 255 355 73 363 268 277 46 294 257 265 198 8 259 126 324 64 309 401 392 133 70 41 317 111 52 123 242 62 233 322 185 11 342 92 204 288 267 385 168 318 343 382 365 359 250 153 235 406 146 80 405 230 58 206 82 116 43 374 236 50 279 316 239 18 306 175 106 331 262 380 102 65 196 397 86 42 195 48 333 162 115 190 246 358 266 127 87 337 155 398 278 237 104 167 151 109 332 364 172 61 335 212 121 141 148 165 221 341 93 219 12 163 386 383 176 117 36 222 110 225 33 85 154 226 301 76 19 354 98 377 55 389 71 378 356 411 238 187 229 360 27 345 118 45 125 39 108 136 245 91 372 60 181 103 84 3 119 228 145 32 134 297 147 113 135 88 23 105 201 271 37 197 183 13 56 129 101 178 323 44 261 67 220 97 53 273 120 17 74 112 275 189 296 293 47 215 218 130 94 202 340 182 150 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 -0.62 11 -0.06 12 0.37 13 0.09 14 0.09 15 -0.14 16 0.54 17 -0.07 18 -0.15 19 -0.15 2 -0.15 20 0.63 21 0.13 22 -0.15 23 -0.15 24 0.72 25 0.16 26 0.16 27 -0.15 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 acceptor 3 9 10 24 cation 6 14 18 19 21 22 23 rings 6 2 11 13 15 16 17 rings 6 9 10 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 1