70507776 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 16 8 8 8 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 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 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 17 17 17 19 19 19 20 20 22 22 23 23 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 10 14 12 16 18 43 18 21 26 21 10 12 13 11 16 36 11 34 12 35 15 18 15 37 38 17 19 39 40 41 20 21 42 22 23 24 44 25 45 27 46 27 47 28 48 49 50 29 30 31 51 32 52 33 53 33 54 55 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 8 11 34 1 1 11 9 10 12 35 3 1 19 16 20 21 42 3 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 -4.289 -3.6291 -0.3999 -5.3354 -7.2052 3.0991 1.3992 -4.268 -1.1712 -3.3658 -2.5889 -3.5284 -5.4485 -5.4447 -6.0144 -0.1793 -7.2793 -6.1168 1.2303 2.0694 1.8956 2.1081 2.8015 2.8788 3.5722 3.8082 3.6109 5.0987 5.1469 6.2502 6.3467 7.45 7.4983 -2.8187 -2.7555 -0.886 -6.2599 -4.9373 -7.1115 -7.6249 -8.0844 1.159 -5.7445 1.5407 2.7779 2.9084 4.1399 3.1961 4.0071 4.2103 4.2559 6.2246 6.3842 8.3466 8.4324 -1.1802 -0.2425 -1.7235 2.3393 1.0301 0.6951 0.71 0.186 -0.7007 -0.2029 -0.995 -0.2896 0.8254 0.1797 0.8903 -1.097 1.649 1.3862 -0.6958 -1.9443 0.2987 -2.5551 -2.4799 -3.7015 -3.6261 1.6714 -4.237 1.9981 3.0331 1.2666 3.3367 1.5701 2.6052 0.6502 -2.0808 -0.1907 -0.2654 0.9092 2.3107 2.28 0.9515 -0.1613 2.7419 -2.1488 -2.0316 -4.1775 -4.0451 2.5758 1.2777 -5.13 3.6088 0.4563 4.1422 1.0002 2.8413 -1.9738 2.5316 -1.4187 1.8272 1.6869 -0.3757 -1.9304 0.3026 0.5135 -0.766 0.3084 1.3278 0.0986 -2.3559 -1.1301 -0.3834 -1.4526 1.2822 0.0523 0.2637 -0.8893 1.5171 -0.796 1.7109 -0.6022 -1.1452 0.6513 -0.4526 0.4812 -0.743 1.1247 -0.0996 0.8343 -1.1857 0.3058 1.346 -2.9364 -2.9966 -2.3094 -0.6293 -1.7053 1.0103 2.6228 2.3502 -1.7853 2.6867 -1.428 -1.2509 -2.1497 0.8019 0.7175 -1.4668 1.8523 -0.3252 1.3354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433DD0000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.1133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.213 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15647052647027255785 11059845 2 12830861377174651655 11135926 11 18409727374109631820 11297750 10 17534331246708810070 12422481 6 17458900544175051878 13540713 4 17532640239972688412 13636023 20 15266800840313155100 13690498 29 10951785057270026443 14118638 360 18411128174237285167 14739800 52 18273214188169829824 15320294 125 13117992314813147289 15420108 30 18264197171189880110 16994733 274 17418088871565063360 17913733 40 18260827124773305062 19053607 189 16701462239471499681 20511986 3 18272927245520104405 20554085 129 18200859791086396232 21033648 144 18334573534496635287 21033648 29 17022904506859216591 21033650 10 15841563946579000563 21403212 168 18408877461265979528 21424621 283 18269554013393940536 23559900 14 17241056387832691679 25269216 80 16702296885246318093 2838139 119 17988647453597576864 3411729 13 18333446539420675866 394071 54 18262234426706114362 4093350 32 18333726897531556802 4516262 110 18410568504799951957 5385378 56 18335422361820661378 563151 74 18333736818631859635 999808 66 8646776611995468029 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.8 21.31 4.4 1.98 6.15 3.4 0.2 -21.96 1.39 -10.19 1.44 3.06 -0.02 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1362.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 198 143 383 248 320 95 190 191 119 167 154 213 340 251 338 104 204 40 206 337 174 54 392 129 260 360 18 313 292 303 176 343 225 274 330 298 4 365 123 361 300 115 76 309 232 148 130 192 334 226 257 71 170 239 389 60 152 240 413 377 284 235 412 187 265 48 356 169 111 280 325 352 21 99 406 6 276 8 291 255 244 112 77 312 236 179 231 308 263 311 34 146 353 331 315 16 79 140 109 237 157 217 156 375 247 229 101 318 164 186 314 399 386 398 259 238 200 321 400 250 20 188 5 178 285 219 100 301 241 163 216 1 327 388 304 258 24 355 135 245 107 98 158 91 302 134 105 368 410 297 13 83 63 409 212 45 288 160 145 199 72 69 243 390 67 282 367 268 7 279 132 120 407 3 287 323 342 53 246 256 62 86 11 165 366 97 27 210 393 133 15 346 404 75 299 117 59 118 55 166 124 161 14 96 322 214 36 328 150 306 283 183 78 230 12 66 296 264 294 281 168 396 177 223 144 362 249 38 108 29 266 387 348 106 155 137 37 32 371 68 339 9 344 25 379 131 125 110 184 56 122 211 335 317 324 196 74 373 333 153 182 351 403 17 233 295 215 267 326 372 46 357 277 208 408 193 222 35 254 385 185 209 381 189 151 273 159 84 305 39 47 139 85 73 234 19 402 269 51 275 26 319 44 286 197 202 195 391 22 411 70 43 382 162 345 224 136 180 363 205 10 114 271 336 293 349 81 262 113 181 23 65 31 220 138 87 384 290 228 173 359 28 380 242 141 90 358 92 401 30 89 307 332 57 33 172 347 94 270 316 102 376 64 405 128 61 88 127 171 147 310 203 41 126 207 261 289 354 218 58 374 369 364 221 194 272 93 116 395 370 142 103 201 80 52 253 49 278 82 149 121 50 227 252 175 397 42 329 341 350 394 378 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.28 16 0.57 17 0.14 18 0.71 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.37 4 -0.65 43 0.5 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.43 7 -0.57 8 -0.39 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 3 4 5 18 anion 4 8 10 11 12 rings 6 1 8 10 13 14 15 rings 6 20 22 23 24 25 27 rings 6 28 29 30 31 32 33 rings 33 3 1 2 0 0 0 0 1 4