5281148 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 8 8 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 18 18 19 19 12 38 15 41 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 32 33 34 11 35 12 36 13 37 14 16 17 18 39 17 19 40 42 43 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 1 1 1 1 1 3 1 1 1 1 3 2 1 1 1 12 1 11 13 37 1 1 15 2 17 18 39 1 1 10 8 35 11 12 36 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 3.675 -3.9784 0.5065 1.4589 -0.9413 2.8917 -1.9512 3.8776 -3.3578 3.9039 3.6059 3.2112 1.7483 0.5523 -3.4669 -0.8133 -2.008 -4.0777 -4.8366 0.8563 0.5303 1.1111 1.4209 -0.9586 -1.2786 2.9089 3.2278 -1.6094 -1.9806 3.6367 4.8846 -4.0335 -3.3701 -3.7458 4.1834 3.6434 3.6781 4.6458 -3.7271 -3.9056 -3.796 -5.2577 -5.049 3.0921 2.4445 -3.0488 -1.8536 -2.6915 -2.2555 -3.8403 -1.0839 -3.4439 -0.4568 0.8308 1.7968 1.7956 1.7514 1.4379 1.6651 1.5716 1.6077 0.681 -3.8319 -3.4763 -1.0814 -1.4344 -2.2737 -1.8888 -2.6645 -3.0588 -4.6612 -4.2293 -0.3892 -1.4601 -4.3016 -3.0877 -2.6464 -1.0889 1.1927 1.5843 3.0564 0.4674 2.5459 3.3149 0.8651 -0.2704 0.34 -1.3809 -0.3224 -0.2561 0.0306 -0.6283 -0.0427 -0.5466 0.3776 0.8173 1.0486 -0.0278 -0.1585 -0.2544 -0.5119 -0.3492 -0.4254 0.8467 1.4434 0.3613 -1.3324 -0.9506 0.7551 1.0454 -0.6377 -1.6459 0.0399 0.5988 -1.0673 -1.3534 -0.7655 0.3035 1.4126 -0.2639 1.656 2.0738 -0.992 0.3907 -0.9481 1.3702 -0.9862 2.4257 0.9683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050957C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.8325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18336838494011000195 104564 63 18050566541257203998 10616163 171 18193838369306962412 10688039 33 17753602744199082055 12422481 6 18121531113759073787 13140716 1 18411693314386124016 13561361 72 18336270123650745483 19734167 9 18128513012146681472 20621476 13 17760641474079370687 20645477 70 18335970970188029589 21197605 99 18341336699323308479 21673915 165 18267305507239597651 23558518 356 18188487016149863946 3014063 31 18194399124601122159 338550 245 18262528098951667023 5282274 181 18410296912590175966 5283268 108 18119815956459372738 6443956 14 17979072683125969028 653340 110 18125998518810407577 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.27 9.36 5.2 1.02 3.32 4.36 0.12 -3.85 2.11 2.34 -0.47 0.56 -0.35 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 718.908 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 69 287 334 440 282 122 254 288 117 139 332 430 25 110 76 223 276 394 93 39 370 127 265 251 351 187 418 5 326 225 95 395 300 244 415 19 421 384 207 173 293 357 160 121 306 283 404 419 371 59 235 262 350 329 281 179 14 275 346 64 405 231 118 373 313 216 387 199 177 51 414 439 352 54 102 354 144 224 209 140 364 367 237 205 310 153 331 361 47 204 327 238 154 158 392 333 297 159 178 260 376 227 229 141 100 315 241 29 220 401 90 356 243 148 104 263 65 62 388 423 400 133 312 379 369 347 182 292 151 162 349 175 337 36 228 318 403 194 253 226 217 429 83 96 389 249 320 363 9 202 256 92 272 438 285 410 245 146 203 240 189 271 375 372 432 338 255 321 289 58 196 433 191 427 218 99 396 128 319 398 79 190 358 48 406 323 325 307 409 91 239 211 383 424 181 284 183 330 84 43 442 37 380 195 164 348 193 426 294 38 82 366 436 163 161 269 120 108 422 365 172 397 303 94 314 234 49 188 360 304 15 273 20 343 222 206 407 248 290 286 12 135 362 124 341 259 185 324 208 44 32 345 221 147 342 411 316 17 252 170 374 105 142 200 131 298 305 385 152 264 233 115 66 359 242 136 132 215 138 78 167 57 381 30 35 266 417 28 75 277 72 309 336 232 21 344 34 299 81 156 355 428 114 413 27 434 257 386 143 165 18 340 71 308 87 126 416 171 192 85 186 89 236 213 145 408 219 391 274 280 23 97 214 353 412 296 301 267 174 378 42 431 60 112 130 197 53 393 390 26 258 435 322 41 250 73 261 40 55 399 7 166 382 198 168 1 113 111 129 270 50 339 377 119 176 80 295 137 157 402 169 4 134 149 328 368 425 123 212 16 103 180 98 22 107 155 74 278 210 109 70 420 63 302 268 437 246 441 247 52 201 88 77 46 101 335 184 68 116 150 56 291 10 125 67 311 11 106 24 61 45 33 317 31 86 230 2 13 8 6 279 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 -0.29 11 -0.29 12 0.62 13 -0.2 15 0.62 17 -0.2 18 -0.29 19 -0.3 2 -0.68 35 0.15 36 0.15 38 0.4 40 0.15 41 0.4 42 0.15 43 0.15 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 9 hydrophobe 19 2 2 0 1 1 0 0 1 1