5945867 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 17 17 16 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 20 21 21 21 22 22 23 23 25 25 26 26 27 28 29 30 30 31 31 32 34 34 34 28 29 15 19 11 21 12 34 24 16 19 24 25 43 33 13 14 17 12 18 13 35 18 36 16 22 23 20 37 38 20 33 24 39 40 26 41 27 42 28 29 27 44 45 30 31 32 46 32 47 48 49 50 51 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 17 10 37 20 19 33 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 49 50 51 -6.9352 -6.6315 6.4952 -2.3834 -0.6508 -4.9536 5.8857 -5.5047 3.1118 1.703 -1.0364 -0.1667 1.2109 0.8493 7.7922 7.2687 3.1555 -0.5285 5.3797 4.0039 -3.2032 9.1736 8.1614 -4.6534 -6.9176 10.0351 9.5378 -7.6675 -7.5329 -9.0601 -8.9255 -9.6891 3.4994 -0.8231 1.8844 1.2337 3.5369 -1.1418 -3.0871 -2.9914 9.569 7.7837 -5.0969 11.1079 10.2231 -9.6701 -9.4318 -10.7735 0.1363 -1.218 -1.5371 2.4035 -1.0047 -1.1554 -0.5815 -2.2263 -1.0205 1.1156 0.7494 -1.8738 0.01 -0.3925 -1.2185 -1.016 0.8383 -0.0919 1.0779 0.2233 0.6359 -0.0001 -0.3177 0.3048 -0.2794 2.0946 -0.0773 0.6933 0.7423 1.9148 1.4194 -0.0883 1.3629 -0.145 0.5806 -1.1789 -3.4988 -1.6621 1.6433 0.8786 1.3169 1.3378 0.2093 -1.1922 3.0145 1.5508 0.6174 2.6985 1.9222 -0.7495 0.5366 -3.8819 -4.1933 -3.4307 -1.6362 2.6201 0.9257 -0.8384 -2.2584 -1.0064 -0.1342 0.4411 2.2803 -0.6055 -0.7679 -1.48 -1.3983 0.1076 0.5262 -0.0325 -0.5198 0.0259 0.3371 0.395 -0.0788 0.695 -0.4356 -0.2809 0.4969 0.2878 -0.2704 -0.4179 1.4649 -0.3637 1.5191 0.6048 1.4354 -1.638 -1.9564 0.7287 -1.3021 0.6057 -0.4293 0.9934 1.13 -0.8728 0.9177 0.4096 -0.5813 -1.0686 2.2675 0.647 -1.2759 -2.3844 -0.811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005ABA0B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.2605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411138026765102453 10100884 174 16444769353182285763 10165383 225 17561082501824297134 10580692 12 17458344122703854089 106641 1 18113057146692379969 10669705 176 12247680465852950481 12013929 94 18187087291262610955 12089408 11 18271802449989484422 12098696 120 18343304760521997212 12522641 33 16128660738842268404 12539745 222 14996274804238292437 12664476 115 16343983589698634857 12741549 16 15357694197715393740 12758862 11 12175609694829056663 13150687 139 14764344942287620101 13974486 7 17390528621258973851 14150022 121 16805314453587804653 14251764 46 16989125353010844032 15461852 350 15913320326054687797 15510794 2 17821730516001151162 15840311 113 18333735732728112932 16992610 120 17775010111390692332 1754911 235 14189573031365450873 18354007 30 16662596672726416109 19315958 150 18335704918913638946 19841028 212 17023177163898934250 20105231 36 16226043367740302986 20505436 4 18410003352177692934 21792934 111 13614233782146374818 22149856 69 17821730559805301290 232437 2 17313104142358468384 23576562 1 14907315586030110969 24771293 8 17489314066486361985 249057 3 17846214492821814136 3092352 35 18272650156011328022 335352 9 17489584580057589188 335507 130 13478850922609973211 3633792 109 12175628382421346926 3711267 37 18202010944943036176 3986486 107 15267350617490772170 3991529 128 18272378598182617096 4874694 18 17313103047722238851 54039377 194 10737286848888040443 54131252 152 18271800216021454526 5758199 1 17274824636663815879 59682541 35 17095244730523823024 6126387 218 17385725781899047209 6691757 9 17561086934484215599 67123 10 18040154015391386401 9663363 56 13045941313734400623 9953998 17 17458346355823051907 9962374 69 14273747290975891171 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.74 37.52 2.13 1.74 2.33 0.42 0.12 -18.41 -13.86 0.19 0.82 -2.45 1.34 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1443.643 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 294 80 380 78 87 137 242 321 227 343 36 405 26 266 357 352 368 245 413 302 235 310 311 345 421 131 101 276 25 334 30 326 259 199 304 6 367 378 328 301 61 360 284 433 363 204 427 154 180 406 417 388 392 48 205 300 327 136 335 173 57 402 389 315 409 32 109 253 336 362 89 322 376 339 361 51 394 76 307 251 238 130 281 314 174 254 309 191 35 221 332 371 247 123 419 279 135 133 152 390 7 393 167 432 122 114 298 162 407 168 86 140 396 67 403 415 244 105 312 375 333 291 47 411 115 126 278 271 94 33 391 431 349 416 118 262 313 100 179 342 270 148 359 181 176 256 395 169 420 397 52 354 422 325 347 163 127 207 64 425 320 364 220 410 289 283 318 128 202 216 171 185 81 337 58 377 183 9 198 98 236 248 142 149 117 383 423 348 88 296 287 305 84 250 77 243 197 374 241 63 277 269 153 430 303 170 132 233 189 10 272 50 382 186 230 165 196 386 146 200 292 355 240 286 387 120 297 398 29 20 211 356 178 134 234 213 288 353 177 267 237 369 246 8 223 261 125 257 268 18 324 93 97 16 299 381 107 293 209 40 429 384 85 351 22 232 252 188 426 65 331 319 82 408 124 341 316 201 112 53 60 222 144 275 15 106 306 99 373 265 55 157 208 370 139 280 42 108 226 329 219 340 116 46 317 385 14 365 258 229 19 66 103 290 379 68 113 91 102 182 194 90 295 184 71 164 358 308 3 193 187 255 159 156 175 31 214 56 424 27 4 400 59 111 11 72 69 79 228 161 92 225 119 218 166 350 138 41 195 83 23 141 190 34 217 192 330 44 249 264 73 62 45 372 344 1 160 70 49 151 239 273 147 263 54 28 95 206 399 17 96 38 145 231 414 412 12 158 143 338 428 21 172 75 43 24 203 39 274 150 404 121 215 104 224 5 110 129 212 13 155 323 418 285 401 260 37 346 74 282 366 210 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.18 10 0.03 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.04 16 0.23 17 -0.18 18 -0.15 19 0.33 2 -0.18 20 0.11 21 0.34 22 -0.15 23 -0.15 24 0.57 25 0.12 26 -0.15 27 -0.15 28 0.18 29 0.18 3 -0.08 30 -0.15 31 -0.15 32 -0.15 33 0.49 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 3 7 15 16 19 rings 6 10 11 12 13 14 18 rings 6 15 16 22 23 26 27 rings 6 25 28 29 30 31 32 rings 34 0 0 0 1 1 0 0 1 2