205958 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 8 8 7 7 7 7 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 11 44 14 18 7 9 31 8 10 32 6 12 17 13 8 24 25 26 27 11 28 29 12 13 14 30 15 16 33 34 35 36 37 38 39 40 41 42 43 19 20 21 45 22 46 23 47 23 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 1 9 14 30 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 -4.3844 -3.481 -0.7809 1.5384 3.9347 4.748 -0.0137 1.4466 -2.1824 2.6201 -3.0244 2.6415 3.931 -2.9652 1.5836 4.4701 4.4777 -2.9577 -2.4946 -2.8935 -1.9608 -2.3597 -1.8935 -0.4239 -0.0695 1.9935 1.861 -2.2794 -2.5999 -2.6998 -0.3927 0.6641 -1.9299 -3.6049 1.3489 1.889 0.6634 4.1016 5.5643 4.2197 4.4684 5.5026 3.8613 -4.4111 -2.5571 -3.2544 -1.6028 -2.3068 -1.4783 -2.666 -0.1338 -2.4 -0.9812 1.1418 0.1001 -2.8182 -2.413 -2.772 -0.3264 -2.2924 0.9323 -0.7987 -0.7811 1.9457 -2.1065 2.3315 1.0947 1.9175 1.5082 3.1686 2.7595 3.5895 -2.3535 -3.906 -2.7299 -2.9336 -3.8625 -2.3616 -2.7935 -2.8205 -0.4747 -0.4948 -0.5087 2.0772 2.9133 1.6504 -2.9107 -2.1214 -2.3282 3.1339 2.1382 2.5936 -3.6342 1.6417 0.8642 3.8178 3.0873 4.5639 -0.8797 -0.1702 -0.0709 0.7814 -0.6357 -0.3915 1.0945 0.9414 0.067 0.2672 -1.1178 -0.2556 0.164 -1.3293 -0.4336 0.5793 -1.2494 0.1327 -0.8885 1.459 -0.5799 1.7676 0.7481 1.9998 1.2211 1.8353 0.0706 0.1502 0.9957 -2.0375 -0.9145 0.9031 -1.5517 -2.1771 -1.4946 -0.0226 0.0782 -0.0636 0.5108 1.6207 -0.5077 -1.5771 -2.1127 -0.7933 -1.9368 2.2559 -1.3736 2.8016 0.9884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000324860000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.1812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18264486174578842950 10764073 3 11671215419183722341 10871710 139 18410017662928666541 12596599 1 18270404884415583476 12788726 201 18340771549612784975 12978246 48 18193838145710401801 13032168 30 18339364170476930185 13631057 29 18270400632656994756 13899415 154 18197214957380670455 14117953 113 17040056655569868726 14123250 116 18410295800262218163 14251751 93 18341329972728861014 14468879 13 16806709717069154005 14931854 50 18263921214438413550 20775438 99 16399118918080859383 21095088 737 18264209278084963592 21141583 151 18196652015114467033 21857420 4 15185383377901409567 469060 322 15575569118197156131 5048184 11 18267023855979707113 5895379 119 18341044143356997458 6438718 38 18131359617253614143 7164475 11 18413385458296821978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.67 9.29 4.84 1.33 7.76 0.07 0.18 0.44 -1.68 -3.35 0.32 -0.8 0.32 -2.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 907.701 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 13 66 251 53 27 313 38 3 216 1 380 57 321 226 344 295 14 51 241 343 55 230 48 337 215 94 280 359 345 58 114 182 61 30 256 108 389 24 208 255 42 340 386 49 122 331 356 159 186 277 382 107 79 220 388 238 314 286 360 78 205 18 224 67 100 9 165 222 298 175 10 86 21 123 300 178 296 287 52 15 161 385 318 249 166 153 91 301 87 193 225 25 270 16 303 46 69 274 83 105 136 56 195 12 11 288 135 247 310 116 128 327 379 245 260 329 68 146 6 35 77 221 124 185 223 352 194 308 237 130 271 162 319 322 54 117 19 187 263 125 154 375 29 281 33 174 81 22 305 152 275 353 294 142 228 121 212 50 381 26 73 366 248 234 297 93 264 151 236 361 197 362 111 74 242 72 62 341 357 143 284 156 239 90 332 75 127 118 98 304 7 358 336 203 139 257 112 176 218 214 307 367 41 395 32 192 315 97 20 4 126 140 267 316 338 170 109 168 291 44 43 191 120 103 148 180 198 371 76 325 219 158 171 392 368 394 278 377 369 258 334 354 39 383 355 232 189 363 104 311 88 235 299 250 210 330 37 177 276 149 163 342 351 17 99 131 240 63 254 317 34 302 283 102 261 2 364 179 265 80 137 65 82 200 292 269 106 31 64 209 326 40 119 133 134 84 285 384 183 150 282 145 231 273 172 101 290 184 328 164 262 181 144 8 243 115 96 92 306 347 95 272 167 110 378 207 339 59 141 169 188 244 5 312 393 71 45 113 60 229 217 370 190 289 132 293 324 246 350 227 129 365 85 387 253 28 160 320 147 196 323 252 374 279 23 199 36 70 309 233 47 206 201 213 266 211 349 333 335 268 348 259 204 376 173 390 202 157 138 373 372 346 155 391 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 10 0.08 11 0.28 12 -0.33 13 0.11 14 0.28 15 0.18 16 0.18 17 0.26 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.9 31 0.36 32 0.4 4 -0.85 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 6 -0.71 7 0.27 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 6 acceptor 5 5 6 10 12 13 rings 6 18 19 20 21 22 23 rings 23 1 0 1 0 0 0 0 1 1