1828813 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 16 16 8 8 7 7 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 8 9 10 10 10 10 11 11 12 12 12 13 13 13 15 16 17 18 19 19 20 20 21 21 22 22 23 24 17 23 18 24 15 16 7 8 11 14 15 16 14 9 14 11 12 25 26 27 28 13 29 30 31 32 33 17 18 19 20 21 34 22 35 23 36 24 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 2.8043 3.7241 -0.1148 0.9248 -3.1628 0.1751 -2.1201 -2.9288 -1.6156 -5.233 -4.5128 -6.6393 -7.3478 -1.1626 0.626 1.1271 1.9593 2.2979 2.6124 2.3807 3.8849 3.6864 4.117 4.5176 -5.2895 -4.6533 -5.0524 -4.422 -7.23 -6.5855 -8.3522 -6.7986 -7.4454 2.2294 1.5725 4.5919 3.9986 4.9944 5.5527 -2.5645 2.0324 -1.7969 2.1748 0.258 0.2256 -0.481 1.52 1.6503 -0.1073 -0.2948 -0.7032 -0.556 0.4385 -1.0772 1.3051 -1.5333 1.3626 -1.2248 0.937 -1.8648 1.1667 -2.6245 1.7571 0.9608 -0.5825 0.2026 -1.357 -0.2068 -1.7664 -0.9875 -1.0718 0.4982 -0.601 0.5028 -1.7761 0.9158 -3.2125 2.0408 0.7922 -0.2135 0.8429 -1.335 -0.7639 -0.2891 -0.3946 -1.1131 -0.9699 0.548 -0.7865 0.505 1.842 -0.54 0.1681 -0.4837 -0.2498 0.4031 -1.3917 1.6828 -1.4311 2.205 -0.3057 1.2787 0.7929 1.3495 -1.6005 -1.0414 -0.2736 0.2434 1.7883 2.6362 2.1201 -2.1889 2.2571 -2.2456 3.2103 -0.0761 1.4072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001BE7CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.9589 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 10165383 225 18271246144551456128 12035758 1 18270379630678224946 12507560 40 18342170038757967021 12596602 18 17917719020100803467 12730499 353 18341052999115084482 12778500 126 17489317356029968633 13140716 1 18123461692188007273 13533116 47 18131357397214633411 13540713 4 18264192630760400877 13955234 65 18341609343604145984 14863182 85 18410293648657637588 15081414 286 18412543232136932965 15475509 84 17559963112682122961 15536298 74 18341885273371778684 16994733 274 15410038729583686216 1813 80 16557919892658553742 20691752 17 17823134532378683460 21041028 32 17987795194346221920 21421861 104 17704071780933916496 22149856 69 18189637037552981515 22182313 1 18189877769409885461 23559900 14 18187644665483175582 25222932 49 17096077134109428243 312425 54 18342186579225682995 3411729 13 18202279238827709840 404807 78 14130499647992615857 4093350 32 17632306665394619999 42630746 31 18411414033520562022 4340502 62 18342737459223405314 465052 167 17458335377285607352 5104073 3 18339077082536957921 7495541 125 18335703780377715446 84936 31 17416944202714076910 8863177 126 18261684735491049451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.96 13.08 2.72 1.64 30.61 0.75 0.5 1.88 5.46 -4.73 -0.07 -0.28 -0.35 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 146 317 396 242 297 423 401 408 325 91 168 249 323 240 369 278 393 54 375 228 53 69 437 215 197 441 273 142 426 115 370 176 72 6 349 224 415 14 170 5 257 64 364 219 431 394 58 124 316 223 104 23 208 28 45 294 267 77 342 287 46 10 270 274 226 424 382 318 66 443 141 44 70 60 305 338 211 96 229 239 97 95 457 79 27 301 130 8 247 205 24 313 381 131 314 40 43 302 209 248 421 153 110 42 397 133 404 442 21 345 31 436 33 389 128 399 222 385 255 291 293 167 220 368 334 71 376 449 49 450 351 88 57 380 231 196 144 61 143 259 17 41 425 145 292 361 156 284 344 182 204 87 210 162 374 387 235 356 169 75 319 127 410 2 84 428 56 452 333 303 433 190 322 18 238 225 221 432 327 346 282 406 65 298 447 85 353 200 76 175 359 272 117 256 73 206 348 126 339 63 289 83 11 448 290 9 136 55 15 365 39 332 149 386 164 277 227 195 140 320 341 101 241 296 263 398 159 279 138 354 22 36 444 147 199 407 372 148 93 16 103 172 357 122 233 391 312 254 108 261 52 120 94 378 30 363 111 377 192 202 360 435 155 283 373 59 139 232 258 409 445 207 187 129 265 414 166 47 438 269 340 81 366 125 188 405 12 392 13 321 429 161 216 362 114 105 355 74 137 80 417 324 7 154 121 335 306 275 262 3 384 388 68 454 400 201 184 90 281 123 358 337 253 383 102 107 89 280 109 451 4 315 276 185 180 203 135 266 132 309 198 113 395 286 343 38 412 183 455 29 51 179 304 173 99 178 260 152 234 174 328 419 92 62 331 213 446 271 418 427 295 311 25 430 251 19 310 329 252 34 285 422 413 150 48 100 264 157 50 244 181 416 268 194 411 367 236 379 402 26 214 151 106 112 245 352 243 326 134 288 163 212 160 217 307 20 237 440 246 116 119 330 230 177 193 434 300 371 299 86 98 347 78 308 439 336 171 158 191 67 350 35 390 456 189 218 250 420 82 403 453 37 186 118 32 165 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 11 0.26 14 0.58 15 0.71 16 0.71 17 -0.05 18 -0.05 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 -0.11 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.58 6 -0.18 7 -0.71 8 -0.42 9 -0.23 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 13 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 17 19 21 23 rings 5 2 18 20 22 24 rings 5 5 7 8 9 14 rings 24 0 0 0 0 0 0 0 1 1