68148883 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 16 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 23 23 24 25 26 26 27 27 28 28 29 21 22 13 15 12 36 14 37 16 39 13 17 18 18 19 17 21 20 21 20 40 41 24 25 43 13 14 30 31 15 32 16 33 34 35 19 38 20 23 25 24 26 27 42 28 44 29 45 29 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 12 3 13 14 30 1 1 13 2 6 12 31 1 1 14 4 12 15 32 1 1 15 2 14 16 33 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -1.2064 1.5082 2.7933 1.765 -1.1863 2.9335 4.2583 0.8947 1.1902 3.2599 -2.61 1.8491 2.4951 0.9748 0.4756 -0.8146 2.1759 4.1757 3.0155 2.4794 0.4883 -2.0838 -3.3381 -3.6453 -1.6617 -4.2444 -4.8182 -5.4217 -5.7021 1.2274 3.399 0.1875 0.3521 -1.6211 -0.6904 2.2996 1.1694 4.9745 -2.0466 4.2222 2.8477 -0.7788 -2.5587 -4.0434 -5.0372 -6.1242 -6.6222 2.3921 -1.8708 -2.9413 -4.6131 -1.4166 -0.3611 1.3514 0.842 3.2504 4.2213 0.5304 -2.4211 -1.7872 -3.4916 -2.8036 -2.0239 0.7647 0.0426 1.8154 3.0971 2.1298 1.4761 0.8212 0.236 1.2795 0.6696 -0.4962 -0.06 -0.6331 -1.6876 -2.3167 -3.8521 -3.5013 -2.6928 -1.2398 -3.4182 -5.2543 -0.6585 -0.9878 4.1096 5.1423 1.6039 0.2364 1.1078 -0.9428 -0.1805 -1.196 -1.16 -1.3626 1.8282 -0.1006 -1.9828 -0.0795 0.4511 -0.6238 -0.3618 0.3456 2.0352 0.9138 -0.3139 0.2916 -0.9724 -0.7579 -0.2337 0.3329 0.1001 0.0254 -0.6579 0.0972 -0.0534 1.1769 1.3918 -1.1216 1.3931 -0.9198 0.319 1.4418 -0.6393 0.9597 -1.8085 -0.4414 -0.009 2.5169 -0.5247 0.5317 -1.8428 0.6348 0.2835 1.9254 3.0008 -2.095 2.3571 -1.7402 0.4535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040FDE9300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.4582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.137 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 15880691540785561164 10366900 7 18114195098319575152 1100329 8 18268706281043584864 11227688 84 18052249605907479126 11370993 70 18339078319139372609 11421498 54 17561094574471088080 114674 6 18261963967808724187 11578080 2 16662039227991840319 12156800 1 17551763225376219691 12553582 1 17762913060321890396 12592029 89 18410296947498618381 13140716 1 18267305515592337260 13583140 156 18186801370662523315 1361 2 18265048218737698605 14117953 113 17766833927967266631 14659021 117 16678360181079298866 14725015 67 16392106696637506320 14844126 61 16533139970869271242 14955137 171 18194678169138104602 15297060 5 16988572324748875127 17138139 8 17413568890726301943 19591789 44 18267870489218952366 19930381 70 18336543829068215769 20028762 73 18272931669510869422 20511986 3 17774711035617513677 20775530 9 17901399899925500139 21197605 99 18122073267196237803 21285901 2 17603579721428477597 21421861 104 18056782965511027313 23559900 14 18336540513295688033 238 59 18410300219688574993 3178227 256 18335990834917760056 3797600 57 17561080272082168811 463206 1 18340768260374776355 469060 322 18044071661557836063 5309563 4 18409169887634361037 6287921 2 17345203194652127055 6438718 38 17485095424568389172 9896288 288 17984137055728132256 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.29 9.26 4.83 1.44 10.29 1.7 0.19 -1.23 1.67 -6.29 -0.15 1.01 0.39 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 285 85 189 299 130 264 176 307 113 276 93 229 212 37 128 207 263 248 235 83 79 204 297 138 209 257 150 343 181 44 301 174 196 154 329 337 294 230 258 103 336 146 127 309 288 272 81 332 292 286 29 246 243 341 159 6 62 334 270 291 106 317 11 280 323 49 333 298 290 66 281 311 31 205 226 339 284 20 141 199 255 158 319 308 277 59 99 247 166 306 75 266 330 303 131 313 163 261 321 289 217 118 101 42 153 142 137 26 252 342 25 179 76 260 278 194 69 344 90 198 206 89 322 210 171 219 293 237 232 310 55 273 9 314 300 16 228 60 271 48 134 338 102 120 86 64 149 74 331 173 275 91 236 47 112 304 168 222 17 117 259 211 121 191 316 51 282 27 32 38 254 135 274 327 238 183 105 283 249 188 24 35 279 122 132 160 305 52 94 125 14 245 320 227 269 43 256 268 233 18 164 318 208 326 340 221 96 175 234 129 315 77 302 145 3 223 40 170 68 265 184 115 123 231 177 162 71 104 187 267 178 80 325 92 8 240 2 216 88 155 215 56 33 119 182 63 213 23 186 143 22 46 253 185 61 250 203 5 72 295 165 84 202 312 124 45 57 224 4 107 161 126 172 244 241 324 251 100 58 144 287 136 54 296 148 193 147 239 41 157 108 12 30 82 10 19 167 95 169 151 73 195 220 15 197 190 200 7 225 116 21 262 87 109 50 39 214 67 114 53 180 70 192 140 328 111 65 218 78 34 36 152 28 156 110 13 139 242 98 201 335 133 97 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.16 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.56 20 0.41 21 0.72 22 0.05 24 -0.15 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.68 6 0.05 7 -0.57 8 -0.57 9 -0.62 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 19 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 11 22 23 24 25 rings 5 2 12 13 14 15 rings 5 6 7 17 18 19 rings 6 23 24 26 27 28 29 rings 6 8 9 17 19 20 21 rings 29 4 4 0 0 0 0 0 1 3