54696275 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 39 40 41 42 43 44 45 46 47 48 17 17 8 8 8 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 23 23 24 24 25 25 22 26 13 14 15 19 46 8 9 10 12 15 17 11 27 28 14 31 32 13 29 30 12 33 34 35 36 39 40 37 38 16 18 19 20 41 21 42 43 20 44 22 23 24 25 45 26 47 26 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 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 39 40 41 42 43 44 45 46 47 48 0.5769 0.6643 -4.3901 -0.1555 4.2043 -2.6589 0.1912 -2.0286 -4.1203 -2.2932 -1.9844 -1.1968 -2.9724 -4.7558 0.5957 2.0574 1.0709 2.4643 2.8612 2.3591 1.9978 1.1437 2.439 0.7311 2.0265 1.1725 -0.9991 -2.5444 -1.2092 -2.6043 -4.5116 -4.4195 -1.5337 -2.997 -1.2087 -1.6815 -5.8468 -4.4626 -2.6189 -2.7492 0.6738 2.1469 3.5601 3.0241 3.1139 4.5632 0.0638 2.3803 2.0723 4.9079 1.4956 -0.8106 -1.8137 -0.5969 -2.7456 -1.4176 -0.7461 0.8173 -2.897 -3.1873 1.6554 0.1283 -1.5527 -1.1822 -3.5459 0.101 -2.0091 -3.2199 1.3126 2.2522 1.4849 3.364 2.5968 3.5364 -1.0824 -1.3083 0.9455 1.1763 -0.4503 -1.7823 -3.4502 -3.3016 -4.2648 -2.7056 0.0644 -0.1929 1.3862 2.7156 -4.4533 0.0726 0.1599 -3.871 0.7735 -2.5441 4.097 2.7195 -2.7146 1.8588 -0.4461 -1.3904 0.3129 0.4063 -0.1449 1.4381 0.4413 0.5689 1.0448 -0.2313 -0.5105 -0.6358 -0.7564 -0.6082 0.556 -1.2726 0.0897 0.6863 -0.5164 -1.0941 0.7957 -0.3597 1.53 0.9523 1.6165 2.4013 0.4906 1.5587 1.4235 0.255 1.879 0.938 -0.439 -1.0881 -0.5725 -1.6428 -1.5132 -0.3543 0.9974 -2.3189 -1.3347 1.2433 1.263 0.8441 -0.8082 2.5505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342995300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.4737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18123743412220252129 12156800 1 16958971048865911224 12403259 226 18334014952445884215 12553582 1 18124054337492065601 12788726 201 17980207392015614062 13122387 1 18121224169003323859 13140716 1 18195253213075372553 13965767 371 17757252044481358448 14466204 15 18267860778197896784 20567600 299 18340482266886625157 20600515 1 18192162511617267774 23419403 2 17905014007926819948 23559900 14 18187368761601293471 238 59 18058171798661820293 350125 39 18048610496807011726 35225 105 16908619364801419568 392239 28 18053931858792733330 469060 322 15875652955619592781 6443956 14 18267302032632693325 81228 2 17325507509223689231 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.24 6.31 5.96 1.68 1.91 2 -0.5 -5.22 1.76 0.37 1.03 -1.24 -0.93 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 69 362 119 76 235 37 8 318 283 365 118 439 135 236 214 342 222 270 141 204 421 322 418 241 321 230 145 407 65 194 436 198 405 35 97 179 433 336 134 414 100 176 286 308 253 394 375 117 223 203 423 255 3 91 299 17 171 373 72 158 188 395 388 239 379 106 127 437 360 378 102 333 229 364 372 122 434 359 438 233 274 291 297 80 306 33 339 186 272 189 159 261 170 287 237 432 163 224 157 234 288 190 211 94 402 408 263 169 412 192 116 103 294 361 366 199 341 267 113 346 303 131 370 319 269 264 219 377 305 428 184 146 228 277 390 278 296 58 205 354 139 300 101 244 207 431 266 45 401 156 312 440 153 227 12 425 39 68 258 183 231 151 79 304 87 248 104 216 285 400 44 357 144 381 397 382 193 160 243 114 47 247 238 167 185 374 121 349 208 293 259 254 177 350 162 399 279 36 25 30 251 82 197 81 165 154 27 46 384 392 424 115 34 200 345 292 143 2 112 105 110 96 42 120 48 415 137 212 210 419 250 260 130 396 367 26 329 309 14 23 417 88 206 133 328 371 149 416 51 368 343 280 289 50 32 61 63 310 398 314 420 161 213 358 348 70 148 142 426 369 284 52 180 393 338 290 215 295 326 125 281 187 218 403 315 363 340 324 385 67 85 28 75 313 422 245 182 262 427 410 152 351 217 332 430 356 78 126 411 240 327 13 413 347 307 129 202 108 86 90 140 109 353 273 19 55 29 181 11 389 387 265 383 201 77 15 316 111 355 209 271 54 276 74 404 71 10 9 435 53 83 301 93 16 172 107 147 242 164 38 391 225 196 256 195 24 257 344 123 92 41 57 334 246 275 282 43 337 168 4 138 331 429 335 56 31 73 98 7 84 302 191 221 226 406 380 352 249 174 66 311 18 268 136 323 124 232 298 5 128 49 60 409 22 99 252 166 62 89 320 155 178 95 59 325 317 175 21 64 6 376 330 40 20 173 220 150 132 386 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 10 0.27 12 0.3 13 0.28 14 0.28 15 0.62 16 -0.12 17 -0.04 18 0.28 19 0.08 2 -0.18 20 -0.15 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.56 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 5 -0.53 6 -0.81 7 -0.47 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 6 21 22 23 24 25 26 rings 6 3 6 9 10 13 14 rings 6 7 15 16 17 19 20 rings 26 0 0 0 0 0 0 0 1 3