68821758 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 17 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 26 26 27 28 30 30 31 31 32 32 33 33 34 34 34 36 36 37 37 37 38 38 38 39 39 40 41 41 41 42 42 43 21 23 13 28 38 29 32 67 35 41 13 14 17 29 32 34 40 43 12 13 15 16 14 18 19 20 21 44 45 46 22 47 48 23 49 24 50 25 51 26 28 30 24 52 27 29 27 53 54 31 33 55 35 56 36 57 35 58 37 59 60 39 40 61 62 63 64 65 66 42 68 69 71 72 73 43 70 74 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 12 13 15 16 3 1 32 6 9 36 57 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 0.5443 2.1991 0.4601 6.0422 -5.0403 -5.8945 6.9087 2.2153 -5.4973 -5.5946 0.1732 1.2203 0.9295 2.391 -1.0392 -0.2118 3.2428 1.1406 3.5082 -2.2701 -0.9612 4.2272 2.2589 3.4329 -3.4231 -2.1141 -3.3449 5.5823 -4.7067 3.7733 6.4835 -5.0353 4.6744 -6.8105 6.0295 -4.9104 -7.9152 7.442 -4.0423 -5.6577 8.2795 -3.9494 -4.7398 0.6826 -0.8981 -0.6169 3.7099 2.7658 0.2295 4.4183 -2.4033 4.2995 -2.0702 -4.2374 2.7249 7.5328 -4.046 4.3155 -6.7926 -7.0079 -8.868 -8.0424 -7.7102 7.6276 8.0308 7.7598 -5.9455 -3.4371 -6.3593 -3.2805 8.8332 8.4266 8.697 -4.7048 2.1427 5.0194 -1.2131 0.3578 2.3986 -0.6882 -3.4235 0.3141 0.3674 -4.3455 0.6776 1.7298 -0.2237 1.4654 1.2641 -0.1389 -0.2241 2.8226 2.2759 1.1184 1.9433 -1.0657 3.651 3.3797 1.6518 2.4768 2.3311 -0.7354 1.4993 -2.1885 -1.5277 -0.6648 -2.9808 0.1748 -2.6503 -2.0283 0.8008 0.621 -2.2388 -3.1048 -3.0279 -3.5014 -4.512 -0.6232 -0.9626 0.4693 0.5962 -0.8623 3.0242 2.0924 0.6312 4.03 3.0084 2.7495 -2.4708 -1.2761 -0.44 -3.8554 0.6601 -0.8869 0.7364 0.2943 1.8572 1.5249 -0.1798 0.8454 0.2253 -1.4334 -3.021 -3.6881 -3.7553 -2.0502 -3.0741 -5.5146 -2.2793 2.7337 -1.1573 -1.5228 1.2692 -1.886 1.2452 -0.7706 0.1949 -0.0183 0.4077 0.7214 -0.6115 0.008 -0.2432 1.6381 -1.6304 1.5703 0.1146 0.3965 -1.4591 -0.871 1.6892 0.9669 -0.1797 -2.0352 -1.3955 -0.8521 0.4866 -0.1787 -0.1409 -0.7487 0.5325 0.8205 0.5513 -0.1015 -0.0054 -1.4496 0.9641 -0.5514 1.2221 1.5391 1.0158 2.0552 1.4068 2.4561 -2.1857 -2.3855 2.125 -0.4403 1.3542 1.0624 -2.9823 -1.8537 -0.1879 -0.123 -1.1513 1.0681 1.803 0.9907 0.5299 -0.9659 -0.2078 -2.0395 -1.9101 -0.4255 -2.2151 1.3631 -1.3747 2.3714 1.8252 1.6938 0.2104 1.4289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A22FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.9811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18192712246680233754 10169797 241 18127426750082017694 117089 54 17972611154175149835 11963148 33 17908417301157329470 11991303 11 12685966695447542312 12373685 5 17240764004635490442 13560911 23 17989495095600534953 1361 4 18334860511353189390 13636023 51 18271522113190260657 13782708 43 18408602582541767152 14040221 299 18270123405134213823 14856354 85 18201441316151263389 15444296 121 17845950527989094889 15911013 46 18410293631541097465 18393751 57 17334198521661326537 19315092 285 17986967438263326563 19611394 137 18341608158541773666 19841028 212 17986380317125935895 23522609 53 18121251751326646988 23559900 14 18261955249399626869 25223398 141 18114458981384698445 2747138 104 17986947467736044442 32027 91 18411133649903472467 4073 2 18338802337594703721 439807 62 18261676986704707566 50009960 94 18338215155409885602 5104073 3 18131358539733859361 6086070 43 18202012056927193168 6371380 46 18340484457774133393 6697151 62 17988629813866374465 6703917 75 17691414430983786192 8863177 126 18411702114151653740 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 844.37 20.04 5.83 1.93 3.66 1.5 0.01 18.67 -0.47 0.57 -3.71 0.78 -1.56 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1834.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 194 67 315 109 329 165 205 290 100 300 31 174 313 146 330 244 263 253 269 230 169 68 255 262 229 341 318 63 144 88 250 96 223 252 181 295 147 83 286 296 214 122 357 353 197 116 237 285 355 118 334 231 121 350 221 268 345 130 241 243 216 218 215 270 331 266 180 281 305 251 154 298 60 336 189 306 198 277 322 319 52 248 267 311 291 142 210 73 332 35 45 359 226 283 64 36 148 188 176 80 304 279 163 153 186 124 145 62 108 337 282 310 360 111 363 167 240 340 152 288 158 367 93 58 200 202 227 308 366 24 43 347 184 173 217 132 273 312 195 287 155 297 328 211 59 79 138 185 303 125 220 126 316 239 361 56 362 274 323 128 338 11 91 292 234 256 258 89 75 228 92 55 90 219 151 120 107 238 284 149 26 6 191 314 364 168 135 356 201 249 77 235 344 204 166 236 81 127 50 16 20 348 342 172 159 192 190 246 261 140 327 260 301 139 71 346 302 37 114 193 131 247 178 94 208 280 317 326 82 57 48 339 29 78 97 69 276 95 213 257 66 102 196 259 164 278 349 115 129 207 294 351 22 354 289 182 225 333 242 42 86 49 143 112 23 325 8 98 352 106 85 272 76 171 343 365 161 141 170 271 324 99 17 30 183 137 27 134 119 335 245 25 264 44 320 28 72 18 14 187 321 160 103 133 358 32 203 39 309 41 104 179 65 12 162 54 222 299 117 38 157 175 84 156 46 21 101 33 3 232 105 136 123 265 34 212 87 293 9 51 53 70 199 233 206 113 4 177 13 47 2 254 61 7 275 19 307 74 5 15 10 224 110 209 150 40 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 55 1 -0.18 10 -0.62 11 0.35 12 -0.14 13 0.57 14 0.12 15 -0.14 17 0.44 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.14 23 0.18 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 0.72 33 -0.15 34 0.3 35 0.08 36 -0.14 38 0.28 39 -0.15 4 -0.36 40 0.16 41 0.28 42 -0.15 43 0.16 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 58 0.15 6 -0.68 67 0.4 68 0.15 69 0.15 7 -0.36 70 0.15 74 0.15 8 -0.48 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 11 12 13 14 rings 6 10 36 39 40 42 43 rings 6 12 14 18 19 23 24 rings 6 15 20 21 25 26 27 rings 6 22 28 30 31 33 35 rings 43 2 0 2 0 0 0 0 1 1