69603364 -OEChem-04252422413D 52 55 0 0 0 0 0 0 0999 V2000 5.3899 1.3054 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 -1.2513 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 1.4208 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 3.3325 -1.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -1.4990 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.6890 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 1.5653 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 0.9509 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 3.1847 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 2.0675 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 0.3405 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -0.9223 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 1.0562 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 0.4960 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -0.8019 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -1.7506 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 1.1949 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -1.3580 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 0.6146 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -0.6634 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 -1.6789 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -2.6212 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -2.4781 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -3.4205 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -3.3488 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 2.6111 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -1.0355 -2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 3.4578 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.5638 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 0.5948 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 2.2558 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 0.1914 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 1.7588 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 4.1570 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 2.4972 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 1.3119 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 2.2183 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 3.6054 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 2.0559 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.1893 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -2.3592 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -1.0066 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -2.6889 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 -2.4220 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -4.0983 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -3.9708 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 3.0126 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 2.5790 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 3.2888 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -1.5608 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 0.0312 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 -1.4361 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 69603364 > 0.8 > 1 4 2 10 8 6 5 9 3 7 > 34 1 -0.36 10 0.27 11 -0.14 12 0.31 13 -0.15 15 0.31 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.81 38 0.36 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.27 7 0.27 8 0.41 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 14 15 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 3 4 6 7 9 10 rings 6 5 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0426102400000001 > 96.341 > 50.784 > 10688039 33 18192434288943289891 1100329 8 17976251344583891434 11045515 52 18122619715890263975 11101153 10 17901669585713563452 11578080 2 16844144931278769627 12403259 415 18337115561855750440 12422481 6 18198365003345186291 12788726 201 18189882270925982299 13140716 1 18272380741524064666 13540713 4 18273213127745027944 13690498 29 18269855219149852566 13944108 23 16749865815874801252 140371 6 17901388114535057920 14068700 686 18123750022444140976 14713325 29 18410008866857146087 14790565 3 18053950546059145537 15131766 46 14636310167597321158 15196674 1 18272938254149037714 15463212 79 18114170896695781731 17357779 13 18126835217590375775 17899979 129 17542497237700758021 1813 80 17981063099793398655 19301676 85 17549838680844605806 19958102 18 18411131412019958751 20101258 96 18189910879718731113 21033648 144 18343584019264512360 21033648 29 18264481802202831497 21049683 271 17692533729276695337 21236236 1 18341327893996169497 21307412 95 17842577158170478502 21521721 280 18340769227001420537 21641784 216 18118415165655014356 22182313 1 17844789568258615872 22393880 68 18412266121384681990 23175994 123 18046908453387814043 23227448 37 18409728469453074733 23559900 14 18131069291219686082 255183 451 17764871686539409071 283562 15 18336821017657516091 3380486 145 18267882720980370033 350125 39 18198344163420353248 3729539 64 17763472716078198334 3759504 43 18261957332632624427 4015057 19 17632290147161351048 4058900 60 17905614302953286625 44062 13 18412832356671671150 469060 322 17095237034622852151 508706 21 18409163333213145260 5104073 3 18272654567380383826 5283173 99 18411412916902898632 53917941 68 18334282159451196381 7164475 11 18264774435477423804 7237137 82 18341344373954541380 9709674 26 18270405009354977498 > 528.97 12.02 4.32 1.35 13.64 0.32 -0.35 2.58 -3.27 -6.85 -0.63 0.18 -0.01 2.61 > 1151.462 > 288.6 > 2 5 10 $$$$