58014055 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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 8 9 9 9 10 11 12 12 13 13 14 14 16 17 17 19 20 11 15 16 5 6 7 17 10 19 18 10 11 12 16 13 14 21 15 22 15 23 24 18 25 20 26 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 3 1 4 5 6 7 17 3 1 10 5 9 16 3 24 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 -1.3927 -4.8809 1.0441 1.6539 0.8698 2.9993 0.8695 1.6049 -1.3744 -0.2258 -1.9658 -1.8667 -3.0497 -2.9507 -3.5422 -0.2702 2.1771 1.8767 3.8352 4.5887 -1.4177 -3.5126 -3.323 -1.1339 2.7464 5.257 1.1437 -2.1325 3.8057 -0.1579 1.2534 0.141 -1.3089 -2.0555 0.6943 1.6102 0.424 0.0899 -0.4507 -0.7846 -1.0549 2.7163 -0.1321 -1.1416 -0.8724 -1.7875 0.2801 -0.6635 -1.2493 3.0335 0.6943 -2.5999 -2.6303 -0.1806 1.1334 -0.2942 -0.5062 -1.1635 -0.8751 2.8218 0.0681 0.2063 -1.1661 1.2248 -1.2433 1.1476 -0.0865 0.9613 1.3745 2.1336 -1.3695 -1.5562 2.1969 -2.2046 2.057 1.5316 1.7847 -1.7215 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0375396700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.2693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 16661479597963820142 11578080 2 17969761077637096805 12251169 10 14405183962836708447 12633257 1 14189576351327639575 12707595 3 18411409639953576087 12788726 201 18120376454207968865 14787075 74 18190750919566634628 15209289 33 17346606248492813654 16945 1 17983589785824393929 1813 80 18131350821345253696 19784866 135 17916595223772997310 20600515 1 18127105520903846288 20645477 70 18125149683687392599 23419403 2 17614317719151237936 23559900 14 18131069376934408987 23622692 88 14692574299198804863 3472631 163 12324239507661044935 4340502 62 17623284284195066779 7097593 13 14692563312925689046 7970288 3 18272096006304030519 81228 2 17698702736712217057 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.57 7.11 2.97 2.35 1.01 3.21 -0.47 -7.09 1.66 -1.25 -0.63 -0.96 -0.74 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.508 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 353 316 313 335 236 306 362 66 222 191 125 280 325 370 249 88 322 395 224 208 357 151 68 211 380 372 177 318 247 226 262 50 183 292 401 142 373 42 140 359 382 255 358 307 315 79 368 400 159 379 310 86 385 355 108 131 33 348 334 96 284 260 399 351 354 388 110 367 223 47 105 252 182 317 56 160 237 391 22 148 227 21 250 144 201 179 136 39 233 275 103 289 187 386 360 319 270 363 37 393 361 314 85 374 293 102 122 328 343 268 217 320 34 166 261 326 248 192 75 389 350 205 296 41 139 200 364 240 124 294 397 141 64 347 376 338 210 220 69 273 278 283 63 118 169 126 302 291 245 403 129 134 36 258 265 304 244 123 232 132 378 190 143 254 300 196 207 377 149 332 104 274 146 57 321 167 246 272 181 390 221 383 345 387 309 266 228 180 365 402 176 381 106 366 154 339 16 276 43 234 231 38 87 238 107 288 162 194 164 214 168 333 267 282 346 28 170 127 80 206 279 137 76 243 95 91 311 115 340 101 175 171 285 235 329 218 116 301 241 74 330 155 297 198 45 195 277 111 253 331 342 398 186 384 113 229 308 15 67 55 344 257 290 120 174 112 147 158 7 44 23 165 172 161 93 128 188 305 197 152 303 84 119 287 230 153 323 97 392 135 109 396 394 133 298 213 65 54 184 295 99 371 251 327 20 375 299 114 94 202 100 138 336 30 324 9 60 286 58 145 163 26 369 212 10 72 46 349 352 130 150 269 62 209 239 35 312 49 83 341 337 77 11 32 70 242 157 189 204 90 271 61 40 256 52 31 59 3 81 219 14 281 48 216 6 263 173 178 71 215 185 121 92 2 264 5 24 117 17 51 78 13 8 18 203 29 4 259 98 12 356 193 19 73 25 53 225 89 82 199 27 156 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.05 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 -0.01 17 -0.23 18 0.42 19 0.04 2 -0.18 20 -0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.18 3 -0.14 4 1.39 5 -0.35 6 -0.31 7 -0.7 8 -0.49 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 7 acceptor 6 9 11 12 13 14 15 rings 20 1 0 1 1 1 0 0 1 2