54738096 -OEChem-03282414163D 57 60 0 1 0 0 0 0 0999 V2000 0.2689 2.6367 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -0.0631 -1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 1.4932 1.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -2.4137 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -2.4546 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 -2.6684 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 0.9460 1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 -2.7259 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -1.3227 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 2.1564 -0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -2.8523 1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 0.7989 0.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3106 0.9418 -0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0091 1.6930 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -0.4368 -0.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5901 1.5529 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5666 1.5618 0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2692 -0.5697 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -1.2626 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.2220 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 0.7507 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.5879 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -1.2986 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -0.7897 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 3.0559 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -0.6424 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 1.3432 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 3.2687 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.1570 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -1.3811 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -1.6630 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 0.5915 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 -0.7689 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 0.4165 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 1.0891 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 2.2901 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 2.3123 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 3.6359 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 3.5303 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 3.2030 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 3.1460 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -0.8691 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 1.7499 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 2.4024 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 4.0322 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 2.9603 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 3.7651 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 0.8461 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 0.3307 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 1.7051 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -2.5849 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -2.9996 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 1.0725 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0230 -1.3408 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -3.0930 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -3.5420 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 -3.0458 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54738096 > 0.8 > 1 2 > 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 > 2.6 > 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 > 0 > 0 > 0 > 0 > 1 > 168 > 03433CB000000001 > 144.5017 > 91.429 > 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 > 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 > 1369.076 > 322.5 > 2 5 10 $$$$