4491606 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 53 35 35 8 8 8 7 7 6 6 6 6 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 14 15 16 16 17 18 18 19 19 19 20 21 21 21 22 23 25 25 25 26 26 27 28 28 28 29 30 30 31 29 22 27 10 13 15 21 24 11 24 36 9 13 10 12 16 12 17 32 18 15 20 25 22 17 33 34 26 27 20 23 28 35 24 37 38 23 39 40 41 42 29 43 30 44 45 46 31 31 47 48 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 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 39 40 41 42 43 44 45 46 47 48 -9.4374 5.4802 -4.7806 -4.1738 4.3478 1.7625 1.3025 -3.2023 -2.2287 -2.8197 -0.0924 -0.8294 -4.3197 6.4066 5.7164 -2.1242 -0.7293 -5.6783 8.4845 7.7956 3.5915 6.3958 7.7847 2.1204 5.6882 -6.658 -6.0492 9.9693 -7.9903 -7.3811 -8.3517 -0.4071 -2.6265 -0.1396 8.3432 1.7756 3.8131 3.7994 8.3274 4.8799 5.2718 6.3612 -6.389 10.2467 10.4083 10.415 -7.683 -9.3839 1.5611 0.5293 -3.1372 1.276 -0.5834 -0.9046 1.2589 -0.6415 0.27 1.445 1.3098 0.1892 0.0055 -0.8187 -0.4578 2.5745 2.4775 -0.4361 -0.2127 -0.6956 0.5311 0.0242 0.1472 0.195 -1.3372 0.5188 -1.7794 -0.079 0.1362 -2.1619 -1.2042 -0.7401 3.4726 3.3368 -0.9712 2.1047 0.7711 1.408 0.5259 -2.0196 -0.5081 -1.904 1.5668 0.9206 -0.2397 -0.8209 -3.2012 -1.5238 0.9827 2.903 -0.4448 -0.5321 0.2315 0.3297 -0.4827 0.1866 -0.1439 -0.5845 -0.5127 -0.1029 -0.0623 -0.9426 0.2089 -0.9981 -0.9509 0.0909 0.1306 -0.9818 -0.1943 1.3216 1.2822 -0.0815 -2.145 0.3857 -0.0445 0.0886 0.5432 0.1129 0.4067 0.2446 -1.3352 -1.265 -1.8801 -0.7941 -1.2401 0.4285 2.1456 -1.8616 -2.7251 -2.7979 0.5061 -0.2606 1.0793 -0.5826 0.0105 0.5255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044895600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14908184148723620245 10162869 55 15719113570303082908 10299344 5 17822010908361142738 10674148 151 18333453149406746649 11135609 127 9006760005370473042 11135926 11 18334287661690067967 11524674 6 17346882265209611343 11973863 73 17385998417922844217 12013929 2 17703794673759552129 12089408 11 17458344109882274860 12104220 1 18272370837883906953 12133447 93 18268160777178612349 12144603 126 18040437672591278425 12664476 115 17989481919052132552 12758862 56 18261393386621532249 13673619 4 18408321098722362597 13974486 27 17623580748145015735 14068700 675 18040718077831340053 14150022 121 17846223211421264137 14251764 46 18411139129838441969 14556957 393 16009039345264791911 15131766 46 15624223607322463536 15183329 4 14634862046427439020 15301273 46 18060421296272743117 15419008 47 18201994422451638568 15419008 91 18270100375456339977 15510794 2 18131354081552661134 16087824 20 18189052011674237893 16992779 147 16341714331402152216 1754911 235 11458421362981720475 1818759 1 17748829609208074907 18335252 98 18342176649187200822 18608769 82 18413386549476926318 19315958 150 17275111617551529087 20105231 36 17632863015016996990 21150785 3 15140680284774229536 21267235 1 18260552238419039765 21792934 111 18131348605427660873 22164985 6 16226052222918491830 232437 2 18333732408581395058 23729398 52 17751375086070352397 3092352 35 13542462064160494180 3178227 256 17060335220248768470 335352 9 18333730218263768229 3383291 50 18336266825153142747 397830 11 17845079843786612162 4017518 198 17988923375909932359 44389302 135 18336539427376409658 44802255 64 12685086008820108473 5219985 9 17749389269427959821 54039377 194 17894633686590333539 5937810 71 12324505525530558007 9663363 56 18333447643242887445 9953998 17 18060418028235277391 9962374 69 18262234529774533188 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.22 34.4 2.27 1.47 14.43 0.67 -0.65 6.16 -8.8 -5.15 0.6 3.07 -0.38 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.696 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 359 341 397 326 146 393 322 194 387 68 201 17 304 85 302 163 229 113 49 378 9 394 268 249 126 223 60 224 28 315 347 349 373 372 152 296 168 244 389 282 47 306 361 351 230 55 287 294 327 228 211 151 56 202 259 205 237 106 342 267 386 290 25 236 295 64 262 112 395 26 402 381 89 204 115 352 369 377 37 318 340 343 207 317 312 198 242 370 329 129 371 281 355 21 358 367 178 258 161 276 346 80 217 153 70 117 330 265 368 130 399 354 263 418 280 307 257 390 332 245 222 254 195 203 87 301 19 363 331 412 379 24 283 122 252 225 138 199 297 4 167 184 398 212 187 234 362 313 110 71 289 119 337 226 135 348 213 54 293 291 123 220 67 148 243 111 227 309 209 125 238 169 16 376 416 401 231 176 388 182 83 396 256 219 12 235 177 139 29 185 339 375 3 364 360 2 156 173 149 208 140 270 246 66 288 382 14 189 150 324 137 391 365 273 419 305 323 132 269 278 42 345 11 417 277 264 333 124 233 91 415 142 102 216 96 134 241 403 179 7 409 221 400 52 328 155 321 93 405 8 147 310 44 239 255 335 27 334 300 366 63 99 218 272 136 298 380 105 261 174 72 406 320 414 175 13 250 260 299 94 232 81 357 78 350 35 157 188 253 57 166 374 118 65 186 79 356 62 183 336 104 407 50 413 181 159 128 75 286 303 275 215 240 404 285 384 251 308 190 6 316 279 319 210 58 48 193 248 274 344 408 76 143 144 73 385 180 30 200 292 84 271 74 141 5 314 10 160 284 114 338 170 97 325 116 410 82 392 353 98 192 311 165 43 120 131 90 32 247 39 86 100 40 95 133 197 107 172 46 411 22 171 162 383 92 154 77 103 266 196 18 61 121 88 158 38 51 41 53 20 164 69 15 108 145 45 23 214 109 101 31 59 127 191 36 34 206 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.08 10 0.14 11 0.12 12 -0.15 13 0.43 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 0.05 19 -0.14 2 -0.11 20 -0.15 21 0.34 22 0.11 23 -0.15 24 0.57 25 0.14 26 -0.15 27 0.11 28 0.14 29 0.08 3 -0.11 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 39 0.15 4 -0.28 43 0.15 47 0.15 48 0.15 5 -0.36 6 -0.57 7 -0.55 8 -0.57 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 5 4 8 9 10 13 rings 6 14 15 19 20 22 23 rings 6 18 26 27 29 30 31 rings 6 9 10 11 12 16 17 rings 31 0 0 0 0 0 0 0 1 2