67778722 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 17 17 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 14 18 10 5 6 19 20 7 21 22 9 10 23 8 24 25 11 26 27 28 29 30 12 13 31 32 14 15 33 34 35 16 17 36 18 37 18 38 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 2 1 1 1 1 1 2 1 2 1 1 1 6 4 9 10 23 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 0.3965 4.658 0.7528 -1.5222 -2.1036 -0.0198 -3.5823 -4.0877 0.3487 0.8221 -5.5394 1.7545 -6.0363 1.6381 2.7685 2.5358 3.6664 3.55 -1.7225 -2.0852 -1.9619 -1.5212 0.2076 -4.184 -3.7277 -4.0018 -3.455 -0.182 1.4233 0.0968 -5.6289 -6.1809 -5.9889 -7.0761 -5.4354 2.8772 2.4466 4.4524 -1.1787 -2.8534 1.9289 2.0084 0.619 2.1601 0.4206 -0.9971 3.6389 1.5357 -1.1632 0.4239 -2.581 -0.8345 0.6686 -1.848 -0.345 -1.6033 2.2573 2.7339 0.4032 -0.1321 1.6696 1.1391 0.6577 -1.2177 -1.7188 4.1062 3.762 4.1898 -0.9244 -0.461 -2.8429 -2.6771 -3.3047 1.6443 -2.8303 -0.1397 1.9844 -0.8413 1.7337 -0.2402 -0.5379 -0.5405 -0.1913 -0.4649 -0.6603 0.5705 -0.0139 0.2437 -0.2477 0.8343 -0.6824 0.4988 -1.0177 -0.4271 0.8097 -0.8419 -1.6045 0.0045 -1.4942 -0.7611 0.87 -1.5356 0.0659 -1.4963 -0.8327 0.2528 1.0522 -0.5589 -1.3096 0.0799 0.3122 -1.1484 0.9582 -1.74 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040A38A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.1927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12403259 327 15554443050484092335 12553582 1 18261948540787148817 12633257 1 15123500428665055191 13103583 49 17846233124468597987 13464513 79 18339078301848421813 13533116 47 18125441058964731603 13955234 65 17982735470017278113 13965767 371 11600008721552105183 14251731 5 18411698760072378511 14251740 57 18197212753914624559 14251757 5 18044085757989336741 14251764 30 18343025458467124143 14251764 38 8573838270531014815 14252887 29 18341885346581667841 14576447 43 18188493467518056518 14863182 85 18123181578626362653 15061688 2 8070018974029076317 15342816 4 18410018714747372116 17492 54 17531824574412907388 17859628 70 18195245748812576101 20291156 8 18411415099094483661 20388580 30 18410015476579706365 20645477 70 18117549850821176933 20775438 99 17905592647522964919 21401589 2 8213841722372088821 21403212 168 8748800180315012908 21634736 98 18261395494964833094 21713013 43 18041837316359236399 221357 26 18333449855035292471 2215653 11 18335408098635477799 22950370 63 18411707560571040295 23379529 103 18270688545515622638 23466295 7 16764821454534382567 23503958 8 18060141999123994249 23559900 14 18338789109617372485 239999 70 17825097362708684329 270888 7 8646762288052565783 2871803 45 18113052736124866375 3421961 26 18341328998066761821 46194498 28 17386848486191706869 465052 167 18272375308475052111 6786 2 16550561191318623112 7970288 3 18412261727401705487 94968 8 18335135423228896653 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.3 10.36 3.65 1.26 14.6 1.47 -0.6 -12.6 3.47 -0.25 0.58 -0.71 -0.12 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 75 186 76 45 111 192 310 135 143 339 83 139 66 50 342 324 285 330 116 210 131 82 38 56 17 14 162 130 152 327 231 333 22 53 91 168 214 278 24 104 179 37 208 138 86 65 329 54 97 254 226 9 42 156 161 30 297 15 183 148 126 78 201 336 320 296 334 172 105 136 199 341 279 262 184 309 252 283 28 147 140 300 69 306 263 260 321 204 213 230 4 149 63 284 270 35 123 57 122 99 212 167 129 220 261 174 155 328 182 273 235 325 128 177 282 302 317 158 216 295 197 145 157 332 176 31 159 335 89 18 240 289 194 132 304 165 44 11 206 287 337 242 269 265 41 338 345 79 266 46 298 280 323 10 74 52 343 292 119 264 211 163 188 346 268 224 16 55 222 256 178 251 276 207 112 267 351 219 319 348 249 228 102 43 33 2 80 101 21 245 166 307 92 253 73 246 20 124 195 19 59 3 311 281 68 60 40 344 153 141 27 93 313 234 108 90 322 125 133 84 154 150 171 77 181 293 146 169 113 115 106 215 305 25 7 47 103 64 95 294 109 299 134 221 36 170 340 227 218 118 193 243 196 6 350 286 13 308 238 229 259 88 190 180 247 202 303 23 34 81 331 236 205 347 144 164 58 151 248 349 255 291 225 173 316 120 258 26 85 98 185 160 94 70 237 233 39 203 61 5 209 117 127 232 274 175 8 121 32 315 272 100 326 71 48 62 223 107 239 217 49 312 72 198 110 318 96 200 288 191 301 275 187 314 12 257 277 290 67 114 142 29 244 271 51 189 250 87 137 241 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 10 0.42 12 0.09 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.18 2 -0.18 3 -0.57 36 0.15 37 0.15 38 0.15 6 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 3 acceptor 1 9 hydrophobe 3 4 5 6 hydrophobe 3 7 8 11 hydrophobe 6 12 14 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 2