15051723 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 49 50 8 8 8 8 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 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 18 18 18 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 27 28 28 28 9 12 12 37 17 19 25 24 27 25 27 10 11 17 13 16 11 12 29 13 30 14 31 32 15 18 33 16 19 20 21 34 35 36 23 22 38 39 40 41 23 24 42 43 44 26 45 46 47 28 48 49 50 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 8 11 12 29 3 1 11 8 10 13 30 3 1 12 1 2 10 14 3 1 14 12 15 18 33 3 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 49 50 -1.8582 -3.4271 -5.2382 1.1131 4.4793 2.0075 5.9666 -3.9469 -0.9585 -3.0292 -2.6611 -2.4086 -1.668 -1.2576 0.0176 0.1162 -5.1183 -1.6996 1.1008 1.2661 -6.2923 2.3243 2.2443 3.5475 1.6093 1.5819 5.6554 6.5336 -3.3275 -2.6616 -0.9826 -2.1872 -1.0099 -1.6346 -2.7352 -1.1096 -4.2506 1.3416 -6.6981 -7.0581 -6.0068 3.0769 4.0007 3.2871 0.5487 2.0553 2.1432 7.4711 6.7629 6.0368 0.2504 -1.4331 1.5283 -2.6899 1.3664 -3.2222 2.7466 1.2471 1.1166 0.2029 1.6379 -0.6172 2.216 -1.5687 -0.7935 0.5504 1.4791 -2.5226 -1.3776 1.2931 1.6796 0.7039 -0.6305 1.499 -3.555 -4.9701 2.0475 1.8157 -0.3659 2.1082 2.896 2.8153 -2.1946 -2.0517 -2.8494 -3.4411 -0.9167 2.3291 2.6831 0.9345 1.5726 -1.0979 1.1468 2.5563 -5.2934 -5.6222 -5.0447 2.3646 0.7509 2.1803 -1.815 -1.3873 1.8822 1.0127 -0.2115 -1.084 0.8933 -0.0418 -1.1649 0.3217 0.462 -0.7964 -0.5054 -0.3423 -0.0244 -0.4465 0.6606 0.7768 0.6473 -0.1436 -0.2587 0.5457 0.9341 0.855 0.0244 0.5209 -0.0614 -1.2535 1.1908 1.4349 0.013 -1.2632 -1.213 1.7637 0.6311 0.795 -1.4053 -0.4668 -0.1054 -0.0269 -1.3093 1.4553 1.7904 0.9915 0.6655 -0.2185 1.4556 -1.1258 -1.3431 -2.156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABCB00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.207 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18410858763095831808 10411042 1 17039790037693046282 10493431 412 18408041835832787241 10906281 52 18260827115977648759 12160290 23 17758085461795575818 12390115 104 18340214093144256968 12553582 1 17764575530604734231 12788726 201 17690010345690753695 13140716 1 18408595959950253442 13540713 4 17751638741743884493 13540713 5 18200576022281255215 14713325 29 18189904308361194298 14739800 52 17273672330902250161 14790565 3 18336832008204759996 14840074 17 17603586378358975444 15042514 8 17686903126247825002 15230672 131 18335424578741633238 15927050 60 18413108364123781295 17980427 23 17241332511295300556 18222031 100 8935003681349110656 18785283 64 18263078817329242506 19784866 170 18334297569488360585 20505436 4 18131633383328498623 20739085 24 18187365390004662048 21033648 29 18127965507080786040 21424621 283 18271524303697461096 21756936 100 18342452694544748232 23366157 5 18117548540545473914 23559900 14 17830164711105835921 23566358 27 18267861692345714926 25147074 1 18129643232817231047 283562 15 18124303067923610543 3411729 13 18335984164321638457 350125 39 18192430762236777220 38570 142 18272665527530248008 458136 41 18410008802200190474 5104073 3 18116138039294709312 5265222 85 18051145984523618692 59755656 520 18342457062267928332 633830 44 18059562655233600052 9981440 41 18336261344494908706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 525.18 11.84 4.46 1.22 4.16 6.38 0.1 -14.33 -0.54 4.1 -0.46 -0.32 -0.1 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1132.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 354 74 205 119 289 117 175 286 352 319 134 361 370 55 265 70 56 395 83 174 381 64 164 116 380 166 65 376 156 69 223 377 54 383 258 57 362 176 353 238 68 32 302 375 358 52 125 108 170 75 188 227 364 349 341 323 338 144 182 208 22 161 89 359 50 346 339 328 337 333 80 103 391 13 152 157 369 98 284 110 247 140 250 183 43 300 78 343 241 400 49 28 288 31 290 12 236 148 325 321 163 59 26 224 37 371 382 155 158 279 160 30 127 122 154 281 385 120 309 384 270 87 292 214 246 27 100 71 153 324 253 244 264 285 124 287 88 350 296 118 92 97 145 230 171 386 317 240 128 132 138 129 150 228 93 251 147 106 221 115 53 107 297 18 360 389 178 36 186 159 252 372 331 243 169 99 379 81 210 17 130 291 84 195 7 305 308 133 357 167 393 162 262 46 206 123 47 320 142 396 23 102 254 109 347 79 172 218 366 131 401 211 276 4 85 255 126 179 256 5 226 249 149 213 303 151 394 10 86 146 222 66 48 51 378 63 392 318 322 113 268 316 388 105 82 45 365 21 334 202 237 330 168 11 6 212 398 374 38 363 20 277 242 114 399 190 177 315 16 180 196 307 273 335 24 397 35 306 216 336 90 204 184 239 112 283 136 351 96 367 101 203 295 139 2 137 41 225 1 141 189 207 44 29 111 313 356 200 280 198 235 209 259 165 181 234 39 219 25 94 248 104 299 60 215 329 274 58 312 95 15 231 73 185 91 173 229 267 33 42 197 220 304 143 9 340 61 332 191 3 201 355 135 327 271 187 40 298 345 67 199 245 121 217 326 272 257 77 76 194 390 348 310 232 275 14 34 263 344 301 282 193 278 373 266 233 72 19 62 342 260 293 387 261 311 192 294 269 314 368 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.26 10 -0.05 11 -0.05 12 0.65 13 0.46 14 0.14 15 -0.14 16 0.1 17 0.57 19 0.08 2 -0.68 20 -0.15 21 0.06 22 -0.14 23 -0.15 24 0.42 25 0.66 26 0.06 27 0.66 28 0.06 29 0.1 3 -0.57 30 0.1 37 0.4 38 0.15 4 -0.23 42 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.36 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 6 1 9 12 14 15 16 rings 6 15 16 19 20 22 23 rings 7 1 8 9 10 11 12 13 rings 28 4 0 4 0 0 0 0 1 1