3013628 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 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 24 26 26 27 27 28 28 29 29 31 32 32 34 35 35 17 23 24 50 25 51 23 30 52 31 53 30 33 54 34 55 36 56 12 13 20 15 18 16 21 15 16 23 37 38 19 30 39 26 27 22 40 41 24 42 25 43 28 29 25 31 44 32 45 34 46 35 47 33 33 48 36 36 49 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 17 1 19 30 39 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 1.9198 -6.4629 -6.356 1.1031 4.044 -1.4383 2.4084 -1.5531 2.5071 4.3763 -2.8386 -1.6426 -2.7846 -0.3581 -0.4112 -1.5363 3.2353 -1.6192 4.179 -4.0869 -3.9806 4.2293 0.9261 -5.2651 -5.2121 -1.5395 -1.6769 3.3362 5.1673 3.1593 -1.5173 -1.6546 -1.5747 3.3826 5.2135 4.3212 0.5018 -1.4886 3.5481 5.1884 3.857 -4.1764 -3.9481 -1.494 -1.7396 2.6067 5.8646 -1.6996 5.9494 -7.1692 -6.1266 3.9976 -1.4063 -1.4954 1.924 5.0857 1.8892 0.0931 2.8634 3.6842 4.6962 -4.2052 4.1355 -5.7036 -3.0383 -3.6721 0.6243 -0.111 2.0369 1.926 0.537 2.6725 2.4531 -1.5633 1.5437 -0.0112 2.7724 0.1471 2.6006 0.7353 2.1244 -2.1973 -2.3079 -0.8071 -0.154 3.8276 -3.5905 -3.7011 -4.3425 -2.0972 -1.4443 -2.4158 -0.0534 3.7592 2.5359 1.9744 1.4848 -1.0936 3.8593 -1.6122 -1.8228 -0.5569 0.5968 -4.2812 -1.6787 0.7624 3.8069 5.5822 -3.528 -5.9753 -2.6354 -3.7076 0.1288 0.0515 -0.082 -1.0587 0.1739 2.364 1.6446 0.0265 0.6965 -1.2601 -0.1793 -0.2138 -0.2476 -0.3815 -0.3143 -0.3487 0.0947 -0.1476 0.8846 -0.0787 -0.2134 0.3124 -0.4863 -0.0461 -0.1132 1.0882 -1.3214 0.7727 -0.6619 0.7284 1.1509 -1.2585 -0.0225 0.2446 -1.19 -0.7367 -0.3557 -0.3984 -0.9535 0.9105 1.9334 -0.0237 -0.2655 2.0042 -2.2924 1.5386 -1.0221 -2.1763 -1.9545 0.0608 -0.1385 0.5925 3.0614 0.9591 1.3626 -1.9248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFBFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.0858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18336000683536531667 11578080 2 17273397594497241498 13140716 1 18265606766270403504 13402501 40 18268994185507073798 13533116 47 18272087223079819089 1361 2 18339640023494190723 14020679 6 18186525414328443827 14068700 686 17693090082134625760 14725015 67 17979911606366459902 14790565 3 18410853218804320113 15274700 259 16667107857202896245 15320467 1 18339078186069213438 15927050 60 18339923847775528711 16112460 7 18199197199918188897 19301679 30 17758401051492199835 19319366 153 17604151403003146914 19591789 44 18264765459196274005 19930381 70 17977380534276822578 20028762 73 18271237228104021199 21133410 127 18115862069960845828 21133410 171 17187222280414586330 23559900 14 18342451534919629976 3178227 256 18265908964696523681 3298306 158 17975404724982583893 3383291 50 18410853248421036451 463206 1 18410295788105141062 5776283 40 18336278911707506620 6138700 20 18194405480920436263 653340 110 17834950154750329992 6700243 42 15973006962455408367 9709674 26 18340201998706144812 9896288 288 17188395081627123514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.17 11.91 7.45 1.17 2.89 3.81 0.27 -4.93 -1.13 -1.41 1.07 -0.46 0.84 1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1520.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 285 87 39 287 339 398 119 224 202 468 19 129 442 228 131 237 385 132 44 226 205 107 48 115 43 364 99 278 345 203 485 126 150 142 486 396 173 284 241 29 443 220 7 260 79 70 308 102 516 348 388 211 110 169 327 254 58 3 27 248 333 90 20 419 236 12 61 133 63 92 116 227 153 255 127 42 2 352 30 60 54 223 214 45 184 14 89 195 11 314 191 196 409 120 37 140 147 16 244 24 189 430 262 84 218 33 141 46 57 50 242 101 77 28 351 59 243 320 36 35 380 52 68 21 460 41 8 171 298 167 31 6 15 359 74 258 301 190 64 123 313 78 390 309 192 176 161 393 138 305 451 109 32 17 91 495 187 476 482 292 88 194 399 235 335 360 449 232 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.43 10 -0.53 14 0.09 15 -0.15 16 -0.15 17 0.34 19 0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.14 23 0.63 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.66 31 0.08 32 -0.15 33 0.08 34 0.08 35 -0.15 36 0.08 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.45 51 0.45 52 0.5 53 0.45 54 0.45 55 0.45 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.53 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 14 1 10 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 3 5 7 30 anion 6 11 12 13 14 15 16 rings 6 11 13 20 21 24 25 rings 6 18 26 27 31 32 33 rings 6 22 28 29 34 35 36 rings 36 1 0 1 0 0 0 0 1 990