5916053 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 51 52 53 54 55 8 8 8 8 8 8 8 7 7 7 7 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 6 -1 12 1 13 1 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 22 22 23 24 25 26 26 28 28 29 30 30 31 31 32 33 34 34 35 35 36 36 37 37 38 21 25 27 12 12 13 13 15 21 42 16 17 26 27 45 14 24 29 32 54 55 16 20 22 18 21 24 39 40 20 23 25 41 23 43 44 27 28 29 30 34 35 31 33 46 32 47 33 48 36 49 37 50 38 51 38 52 53 2 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 -1 14 24 27 18 2 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 51 52 53 54 55 -1.9311 5.1399 -4.6299 -1.2055 0.2376 -1.5421 -0.0581 0.1199 -1.2366 -2.8987 -5.0289 -0.7443 -1.0026 -5.5877 0.837 0.1484 -1.8951 -3.3788 2.9191 2.2159 -1.2386 0.866 2.2453 -4.1631 4.3553 -2.4066 -3.9218 4.9496 -1.3575 -2.9902 -0.8921 -1.4757 -2.5249 4.1186 6.3353 4.6733 6.8898 6.0588 -3.6342 -3.6891 2.738 0.6218 0.3543 2.7839 -2.4468 -3.8052 -0.0724 -3.0029 3.0364 7.0054 4.0264 7.9687 6.4907 -6.2498 -4.8795 -4.1453 -2.3142 -0.187 1.1301 0.3583 5.9567 5.7015 -3.3251 -2.1899 0.0444 -2.0772 1.0771 5.2642 -0.9257 -2.5877 -2.0298 -2.8738 -3.0573 -1.6822 -2.4194 -3.5154 -1.2923 -1.119 -1.9696 -1.5001 1.3539 -0.5732 -0.3488 1.8605 2.1428 3.1563 3.945 3.4383 0.6 -0.2231 1.6748 0.8517 1.8006 -3.0433 -4.0304 -2.8598 -3.73 -0.8461 -0.5417 -0.4905 1.823 3.5322 4.0251 0.5379 -0.9478 2.414 0.95 2.6374 -1.13 -0.3176 1.5111 -1.3042 -1.3582 2.9859 1.5227 -1.5372 0.0603 0.8255 -1.3579 0.2425 1.0148 1.8219 -0.6406 1.4259 -0.1224 -1.202 -0.4765 -0.6241 -0.9312 0.0196 0.7249 -2.1491 -2.0143 0.0561 -0.7946 0.0369 -0.4437 -0.0504 0.804 -0.9544 0.5797 -0.4118 -1.1788 0.5455 0.0492 1.2405 0.7443 1.34 -1.69 -0.2321 0.8659 1.6103 -2.9983 -2.7616 0.9801 -1.5882 1.189 -1.9592 0.4893 -0.4052 1.704 0.8221 1.881 2.1732 1.8375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005A459500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.6239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411132508064462452 10256941 240 17827351081866791164 10675989 125 15962585743722630936 11488393 25 17614014309997884915 12128747 34 18341055108625282502 12422481 6 18129104600525268218 12522641 126 16831203889241026711 12788726 201 18334847321065154578 13402501 40 18201718509056083938 13561361 72 18341319098525997000 14394314 77 18409451384560291851 14747282 140 16542119210451637824 15961568 22 18269554004487254630 16067690 210 18189599687916112410 16992787 43 18267293241642027005 21033648 144 18201159850370765412 21792965 270 18192153917999501635 22393880 68 18052821343310973788 25019877 29 16772963664792825647 392239 28 18411140263720857826 469060 322 18192740919685800459 50150288 127 16127828326524187321 508706 21 18411706457128377062 57527585 21 16773230661207504904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 706.07 12.01 6.91 1.79 17.04 9.55 0.27 -1.53 2.32 -5.77 -1.4 -0.24 0.06 2.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1555.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 97 157 399 126 231 30 416 61 300 230 74 64 104 34 368 386 19 158 127 404 140 314 274 335 154 178 279 260 229 217 320 190 67 145 184 233 100 53 54 96 327 141 156 385 411 313 1 323 255 247 87 210 357 253 63 267 150 250 188 360 7 109 241 28 421 422 418 280 119 316 251 44 206 256 4 98 232 277 131 289 339 62 312 80 331 208 407 221 378 120 342 307 406 161 376 220 333 153 286 72 66 75 324 58 159 5 303 39 396 84 420 48 348 201 202 41 79 21 392 325 130 194 223 165 134 35 135 155 346 116 90 379 209 414 359 29 152 287 167 108 240 33 137 257 290 213 36 189 132 375 121 138 244 398 270 336 102 49 365 363 20 219 423 203 94 245 299 410 388 24 304 14 81 11 114 305 3 111 107 395 263 105 183 243 122 55 146 193 310 52 215 309 258 268 234 65 391 60 9 293 284 271 106 344 83 10 403 142 301 384 82 93 358 362 417 242 144 383 139 367 173 185 147 332 133 89 377 69 246 177 374 401 45 370 166 302 355 207 424 59 322 294 168 389 148 170 103 118 295 380 101 292 99 394 259 88 285 187 199 216 326 262 204 197 15 27 180 387 31 218 330 275 70 77 272 186 6 162 95 112 195 334 17 222 353 85 32 382 402 361 124 366 337 16 235 163 296 113 171 136 264 86 397 356 347 117 172 91 40 151 364 92 71 288 249 343 393 12 160 128 338 236 282 110 78 42 56 149 179 212 408 311 283 409 169 298 308 321 23 22 164 239 390 319 123 345 328 248 192 176 18 369 38 214 351 273 352 8 13 371 211 175 115 51 381 174 46 405 278 349 143 47 237 318 252 350 340 297 73 125 265 266 254 315 228 226 57 191 196 415 200 238 413 205 291 198 76 372 317 329 224 269 68 227 400 276 182 26 37 261 354 129 306 25 281 341 43 225 419 50 181 412 373 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.57 10 -0.55 11 -0.5 12 0.91 13 0.91 14 -0.67 15 0.12 16 0.18 17 0.39 18 0.12 19 0.09 2 -0.57 20 -0.15 21 0.63 22 -0.15 23 -0.15 24 0.39 25 0.4 26 0.12 27 0.63 28 0.09 29 0.13 3 -0.57 30 -0.15 31 -0.15 32 0.13 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.52 41 0.15 42 0.37 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.36 55 0.36 6 -0.52 7 -0.52 8 -0.55 9 -0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 17 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 acceptor 6 15 16 19 20 22 23 rings 6 26 29 30 31 32 33 rings 6 28 34 35 36 37 38 rings 6 8 9 15 16 17 21 rings 38 0 0 0 1 1 0 0 1 83