33338 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 20 21 21 21 8 33 14 18 15 45 17 46 18 7 9 12 8 11 22 10 23 10 24 25 26 27 13 14 13 28 29 30 31 32 16 17 18 19 20 34 21 35 36 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 1 1 1 1 1 1 1 1 7 6 8 11 22 3 1 8 1 10 7 23 2 1 15 3 16 17 18 3 1 17 4 15 21 35 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 -1.8131 0.5383 3.9934 1.972 1.9474 -3.6356 -2.3553 -2.7254 -4.7252 -4.1148 -1.7947 -3.6865 -2.5454 -0.5485 2.8233 2.4772 3.1488 1.7429 3.4984 2.2234 3.5794 -1.6679 -2.7563 -5.0148 -5.6102 -4.0643 -4.6751 -3.5507 -4.6378 -2.3473 -0.2974 -0.6913 -0.9314 1.5291 3.9532 4.4959 3.213 3.5623 1.8365 3.1418 1.4809 4.4755 3.796 2.7817 3.7674 1.8123 -2.4164 0.494 -0.3086 1.3124 0.5624 0.3707 -0.1255 -1.3581 -0.3612 -1.7221 1.0239 1.823 2.1136 0.9137 -0.089 -1.461 1.0431 0.3562 -1.9617 -2.5639 2.3545 -0.3818 -1.1489 0.096 -0.425 -2.3252 -2.2974 2.3717 2.1426 3.085 1.8817 0.1843 -2.1049 -1.3421 0.744 -2.0503 -2.947 -1.29 -3.4645 -2.8505 -2.2624 2.2263 3.1025 2.778 -0.9081 0.5433 -0.2435 -0.4008 -0.8372 1.7471 -2.2168 0.9425 0.35 -0.4775 0.279 0.0169 -0.4315 0.6675 -0.2486 -1.2318 -0.0325 0.6205 0.9752 -1.026 1.646 -0.4208 0.3223 1.166 -1.5537 -0.6762 0.9188 0.9321 -0.7267 1.6058 0.228 -0.6778 -1.6823 -2.0374 -0.5102 1.1629 1.6555 1.2036 2.0306 2.507 0.0699 -0.9431 -1.1653 -0.2915 1.0934 -0.2969 -1.5673 2.3192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000823A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.7097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17986946534767954265 10616163 171 18410018766329638511 11552529 35 17417810707717955151 11578080 2 17750776922112224029 12363563 72 15719382936807260868 12500047 106 18338795602753550709 12553582 1 18187939433810902677 12633257 1 18272087132847777449 13224815 77 18114177544825159721 13533116 47 18341609275048400775 13583140 156 18271230651997628237 14081887 123 18199176476774442035 14178342 30 18335979860753760696 14223421 5 18412823590242155501 14289901 80 18410291436533637289 14866123 147 16039160152612077798 17804303 29 18266181617076983686 1813 80 17167865274905497509 19862831 5 11312058746719819033 20442098 301 18334013865243859567 2255824 54 17751095805805286884 22646028 28 18113339704333249487 23559900 14 18130234756734288069 339767 52 18041271175382354507 3797600 57 17631451340100871192 5104073 3 18408608033134659633 6442390 28 18197214965653340344 7064713 232 18268423542971930115 7097593 13 18336543837246674244 8988823 20 18271794766314155741 90316 7 18334583412921825045 9709674 26 18411423903561643175 9882013 296 18200311151225870485 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.84 8.99 2.65 1.37 3.35 0.61 -0.11 0.7 2.07 -0.53 0.3 -1.11 -0.16 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 816.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 288 320 35 372 95 265 330 105 326 76 62 355 284 178 348 295 167 234 229 276 252 40 106 315 333 196 102 267 226 262 131 366 248 195 281 291 345 270 301 317 31 296 186 30 237 171 153 264 120 217 361 128 253 111 199 298 77 304 338 319 78 58 335 233 14 286 279 352 83 300 94 137 369 86 259 343 354 206 146 293 329 158 373 61 261 75 118 213 219 274 257 166 65 321 241 308 121 73 89 126 29 46 263 292 339 350 41 358 81 114 93 51 159 242 221 28 181 74 258 363 152 205 285 148 55 172 49 337 283 174 347 97 269 202 207 115 21 260 184 188 256 134 371 143 273 37 324 208 251 107 341 85 332 26 302 222 160 244 192 340 289 211 310 82 277 223 232 39 275 20 346 66 44 24 362 309 157 306 278 16 54 218 191 282 135 290 303 169 25 84 170 147 88 133 116 67 8 12 230 142 336 22 156 227 255 312 13 110 9 173 141 243 311 356 357 123 316 43 351 182 287 50 307 246 68 139 34 175 161 56 47 15 151 57 349 190 80 109 96 203 180 149 325 334 101 163 144 69 212 38 45 271 154 19 112 280 136 168 164 189 150 214 42 162 17 2 113 250 238 79 72 3 27 32 359 215 140 60 193 318 210 99 322 23 370 368 108 127 365 132 353 100 266 4 228 367 18 104 138 130 299 87 177 323 48 183 327 103 231 185 328 364 198 64 216 70 360 239 33 53 52 268 297 249 235 224 197 5 272 331 36 247 63 342 314 59 11 117 305 122 201 200 7 204 194 254 90 145 10 294 91 236 176 119 124 313 245 165 240 92 179 98 225 209 125 187 129 220 71 344 155 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 11 -0.28 12 0.41 13 -0.29 14 0.42 15 0.34 17 0.28 18 0.66 2 -0.43 3 -0.68 30 0.15 33 0.4 4 -0.68 45 0.4 46 0.4 5 -0.57 6 -0.81 7 0.41 8 0.28 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 3 16 19 20 hydrophobe 5 6 7 11 12 13 rings 5 6 7 8 9 10 rings 21 4 1 3 0 0 0 0 1 1