70560475 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 35 16 8 8 8 8 8 8 7 7 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 24 24 25 25 26 26 27 23 11 12 15 18 39 18 19 22 43 22 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 22 38 23 24 25 26 40 27 41 27 42 44 1 1 1 2 1 1 2 2 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 1 1 2 2 1 1 1 1 2 1 1 11 2 9 14 28 1 1 13 9 12 18 29 3 1 14 10 11 15 30 3 1 20 19 21 22 38 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 1.8449 -2.6731 -2.4092 -5.8852 -4.0081 1.4635 4.9494 3.6386 -2.6325 0.3958 -1.6578 -4.1562 -4.0419 -0.9591 -2.0655 -5.4268 -4.0682 -4.6079 1.5105 2.8171 3.4357 3.806 3.1003 4.363 3.6922 4.955 4.6196 -1.1013 -4.5022 -1.0224 -5.4928 -6.3188 -5.477 -4.9427 -3.1781 -4.0435 0.5435 2.6058 -6.2749 4.6306 3.4432 5.6731 5.5918 5.0796 -1.5717 0.4935 2.0094 -0.5578 -1.8437 1.0864 1.8447 2.9914 0.2412 1.2047 0.1728 -0.3084 0.0986 1.3833 1.3205 0.2572 -1.8193 -0.8817 1.069 0.888 -0.4643 2.028 -1.6152 -0.5333 -2.8353 -1.7535 -2.9044 -0.7695 1.0797 2.3122 1.3452 -0.1752 0.0309 -2.3373 -2.268 -2.0435 1.1746 0.9573 -1.1899 0.3381 -3.7429 -1.8087 2.5711 -3.8546 -2.2262 2.1674 -1.961 -1.404 -1.5427 1.5872 -0.9237 0.5257 -0.4139 -0.4704 0.6788 1.3757 -0.1091 0.0446 -1.0274 2.0128 1.6305 -1.0863 0.3585 -0.4121 -0.0923 -0.2106 -0.8053 0.9473 -0.4786 1.2741 0.5611 0.6813 -0.2901 0.6267 1.8961 1.5454 3.0843 1.2202 1.1756 2.7037 -1.4762 -1.486 -2.0448 1.5381 -1.0226 2.087 -0.7763 0.8165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434AADB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.6071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 80.215 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18337684009351772126 11405975 8 18263363598887627240 11595378 159 15554444063647805778 12107183 9 17769672909681667273 12363563 72 18261965029039822098 12553582 1 17560804303628428728 12596602 18 16415473861395793874 12616971 3 18342462517245535875 12633257 1 18130512963351844431 13533116 47 18412271631300027193 13544653 18 18335422382831709533 15183329 4 13479132397998380587 15250474 111 18059851792189159543 17349148 13 18059855035021141778 17857418 61 18060411422274986807 1813 80 17895494599746966861 19377110 9 17917988404021648840 20645477 70 18335130982427930484 21033650 10 15357976698936358980 21315764 119 15937245586889258019 21421861 104 18058470736859616080 23557571 272 17022907886212799981 23559900 14 17458064867597565596 25222932 49 18120385499182409534 34797466 226 16588311630663175037 508706 21 17968944059098735651 5104073 3 18335703801942463680 513532 50 14634877466040695726 7064713 232 17203327780133452111 7399639 24 18190457349830727828 9709674 26 18186800266407372932 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 520.26 13.3 2.81 2.01 4.6 0.16 -0.03 4.7 2.09 -4.05 -0.35 1.88 0.4 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1083.596 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 301.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 293 309 476 221 31 410 37 433 383 422 209 356 132 64 270 279 81 446 27 17 104 78 177 18 301 257 157 399 453 187 136 199 271 99 426 344 455 137 55 328 416 138 9 50 230 306 358 413 115 151 93 39 280 45 201 459 92 68 438 79 10 191 263 154 216 24 350 402 25 174 202 144 205 357 219 233 217 405 323 192 72 441 443 14 44 121 491 8 420 265 478 281 382 486 41 247 236 21 408 110 372 222 49 150 170 477 224 397 190 29 269 5 345 315 417 15 66 391 22 53 472 226 180 35 52 84 4 448 42 228 363 172 134 6 232 133 28 278 370 156 291 369 2 189 166 3 252 86 248 193 327 16 20 355 240 128 11 398 19 253 469 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.11 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.45 20 0.27 21 -0.14 22 0.66 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 hydrophobe 1 10 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 4 5 18 anion 3 7 8 22 anion 4 9 11 14 15 rings 6 21 23 24 25 26 27 rings 7 2 9 11 12 13 14 15 rings 27 4 1 3 0 0 0 0 1 4