54738096 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 8 8 8 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 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 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54 1 1 1 1 1 1 2 1 1 1 1 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 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 12 14 15 16 34 1 1 13 14 18 17 35 2 1 14 1 13 12 36 2 1 15 2 12 19 20 1 1 16 10 12 22 37 1 1 17 3 13 21 25 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 48 49 50 51 52 53 54 55 56 57 0.2689 1.0645 -2.3491 0.1885 2.5756 -2.3776 4.6253 -4.8479 5.9289 2.9944 4.5937 1.2467 -1.3106 0.0091 1.2695 2.5901 -2.5666 -1.2692 0.0669 2.568 -3.8273 3.6925 -2.3969 3.6659 -2.707 -3.7202 -5.1038 3.9173 3.6121 -4.8781 4.8467 -6.2421 -6.1283 1.1203 -1.4712 -0.1287 2.5073 -1.8313 -3.5252 -2.8804 -0.534 1.0324 -3.174 -5.247 3.4518 4.8597 4.1575 4.6199 3.0643 3.8253 1.7104 -1.4676 -7.215 -7.023 3.6828 5.328 -5.7458 2.6367 -0.0631 1.4932 -2.4137 -2.4546 -2.6684 0.946 -2.7259 -1.3227 2.1564 -2.8523 0.7989 0.9418 1.693 -0.4368 1.5529 1.5618 -0.5697 -1.2626 -1.222 0.7507 0.5879 -1.2986 -0.7897 3.0559 -0.6424 1.3432 3.2687 1.157 -1.3811 -1.663 0.5915 -0.7689 0.4165 1.0891 2.2901 2.3123 3.6359 3.5303 3.203 3.146 -0.8691 1.7499 2.4024 4.0322 2.9603 3.7651 0.8461 0.3307 1.7051 -2.5849 -2.9996 1.0725 -1.3408 -3.093 -3.542 -3.0458 -0.8479 -1.8223 1.9595 0.4252 -1.0063 0.2839 1.5758 -0.5314 -0.0964 -0.8026 1.0032 0.4527 -0.179 0.1968 -0.4683 0.4629 0.5419 -0.0078 0.0101 -0.366 0.2285 0.8576 0.1064 0.2806 0.183 0.0184 0.1791 -0.5708 -1.6755 -0.2914 0.367 -0.1117 -0.3554 1.4812 -1.2599 1.1054 1.2528 0.4893 0.7361 -0.8879 -1.0348 -2.3651 2.4065 0.3666 0.0629 -0.1058 -1.5181 -1.3729 -2.0953 -2.6086 -1.4289 0.2847 -0.1496 -0.5867 1.3818 1.1249 -0.7237 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03433CB000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 144.5017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18199205008806535625 11578080 2 16628249243148486346 11756154 67 17979074882402828278 11963148 33 17978221987438674327 12107183 9 18122344571104374665 12107698 1 18411132507247116330 12166972 35 18040437706982373421 12236239 1 18040719117249945459 12403259 226 18410847737935940320 12403260 363 18410575041914158481 12422481 6 17775279447998942999 12633257 1 18270973331742813048 12788726 201 17917443020674703673 13140716 1 18409736135974511688 13224815 77 18343309166694472293 13533116 47 18411134761978164328 14117953 113 18338516310100333269 14341114 176 18412544301678092234 14790565 3 18197509420396597729 14955137 171 17917429771011305222 15196674 1 18411136965697138241 15420108 30 17547858451775168265 15788980 27 18114183021219711513 17349148 13 18342174453451168325 17492 89 18263928902551796219 17857418 61 18412544288682452827 1813 80 17385439895769098236 18681886 176 18341890792964053170 20028762 73 18272083872831307199 20511986 3 18338501015689831245 20691752 17 18040727930427806880 20715895 44 18336541608966074629 21267235 1 18411143515401224731 21792934 111 18412542081966289297 21859007 373 17605254213033859589 22149856 69 18271538571884176075 23402539 116 18342450431376532295 23522609 53 18122375452199502208 23559900 14 18343298141523914635 25147074 1 18339938046858684048 3004659 81 18333448746384772680 335352 9 18410572856297706701 338550 245 18408604755552294725 34797466 226 16128377129372260185 350125 39 18410575067699689012 3680242 22 18410299086260275049 392239 28 18341337695575697979 4073 2 18114747147598988234 439807 62 18338233890848300711 460360 51 18265354874738147595 5104073 3 18342462551832017635 513532 50 17917437549144461116 59755656 215 18340769243321310006 67856867 119 18411136956727590444 9709674 26 18412550907359308031 9981440 41 17685780520501621560 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 12.82 3.33 1.1 6.09 0.28 0.03 -2.86 -0.29 -1.29 0.12 -0.82 0.26 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1369.076 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 6 0 0 0 0 0 1 168