53383352 -OEChem-05112423413D 55 59 0 1 0 0 0 0 0999 V2000 1.5117 0.0412 1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -0.0615 1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 1.8263 2.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2333 1.6674 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -0.3730 -0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.4686 -1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -0.6127 -0.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -1.3283 -0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5737 -0.1277 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -2.4681 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 0.2546 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 -0.5762 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 0.7777 -2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 1.2673 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -0.7678 -3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8670 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -3.1211 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.0286 -3.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 2.0528 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -0.5099 -4.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 0.3877 -4.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -3.9189 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -4.1729 2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -0.0324 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -4.5719 2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 3.0182 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 -0.1759 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 0.6827 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 3.4100 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 2.6563 3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 0.3956 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 1.2543 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0088 1.1108 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4212 2.3853 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -1.8403 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.4722 -3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -2.4032 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -2.8529 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 1.7331 -3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -1.1018 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.0096 -5.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 0.5908 -5.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -4.2341 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -4.6852 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -5.3926 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 3.3968 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -0.7308 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 0.8402 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 4.1493 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 2.5948 4.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 0.2804 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 1.7973 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 1.7306 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 3.2590 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4502 2.7596 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 53383352 > 1 > 2 16 18 21 8 15 19 17 3 22 13 14 23 20 25 24 9 5 10 11 4 26 12 6 1 7 > 51 1 -0.57 10 -0.14 11 0.63 12 0.57 13 0.18 14 0.53 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 -0.15 32 -0.15 33 0.08 34 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 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 -0.48 50 0.15 51 0.15 52 0.15 6 -0.63 7 -0.55 8 0.5 9 0.12 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 3 19 26 29 30 rings 6 10 16 17 22 23 25 rings 6 24 27 28 31 32 33 rings 6 5 6 9 11 13 14 rings 6 9 13 15 18 20 21 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E90B800000002 > 118.9759 > 55.886 > 10721379 63 18129387003410184579 10985338 8 17131822149517191369 11049842 53 18041288767822035470 11115154 58 17769678406944341566 11331351 85 17259062892413829923 11443803 9 17129833231977711032 11582403 64 17844792871420482790 11720765 8 17201373870724429612 11763715 3 17550965688672999714 12160290 23 17832165065848333155 12422481 6 17169802596939404140 14739800 52 18271516521163667849 15297060 5 18115329850143621756 15324884 4 17269494401950959268 15392192 104 17387726910737224441 15448158 71 16010452376551864749 15878777 1 13444910223116883342 17980427 26 18126255697853775062 1979834 28 17749106665153996221 21033648 29 18262237840972954232 21716022 299 17759268209420485590 23559900 14 17605003516093354931 238 59 16844747442059714428 25223398 141 18043550488530191922 3380486 145 15723571106153425828 3552219 110 17613726916762994882 376196 1 17774149253293641720 44802255 64 16554525992517303948 46194498 28 17203336572316739389 57527358 35 17772733082792131822 57527573 199 18269549593392824456 5951187 136 17989209213770827433 6009941 240 18266188417297649172 9849439 229 18261960759942855425 > 661.28 12.22 4.7 4.3 30.45 6.68 -4.63 -15.19 5.12 -4.63 5.31 -6.83 -2.43 0.79 > 1472.011 > 348.6 > 2 5 10 $$$$