3948286 -OEChem-04262413373D 54 57 0 0 0 0 0 0 0999 V2000 5.9906 1.3892 -0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -0.6757 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 3.5482 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 2.3267 -1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5569 0.9669 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8946 -1.1688 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -1.1452 0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.1649 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -0.0029 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.7908 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.8324 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 1.4295 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4058 0.4042 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 -0.9280 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -0.7134 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -0.1872 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -0.1940 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -0.3245 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.2191 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -0.2855 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -1.1801 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7455 0.7833 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0476 -1.9139 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 -1.3225 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 0.9274 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7255 -0.2120 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3833 -1.5436 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 -0.2085 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 2.4495 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 -1.3299 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 0.9201 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 -0.2150 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9499 1.0830 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 -1.7597 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 1.8752 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 1.2219 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.8432 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 -0.8237 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 0.0089 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -1.5852 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.0864 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -1.5147 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 1.8210 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7915 -2.9571 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2654 -2.2025 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 1.8108 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7686 0.0600 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1592 -2.3040 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6761 -2.2195 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3835 1.8154 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 4.2249 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1222 2.0739 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5477 0.9836 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2371 0.3258 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 3 51 1 0 0 0 0 4 29 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 32 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 3 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 34 1 0 0 0 0 12 29 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 30 1 0 0 0 0 24 45 1 0 0 0 0 25 31 2 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 3948286 > 1 > 1 40 36 37 38 24 42 43 11 14 28 6 23 27 30 34 25 33 29 8 41 35 18 12 26 16 39 10 13 31 17 22 32 20 19 21 15 9 4 5 2 7 3 > 47 1 -0.08 10 0.03 11 -0.18 12 0.2 13 0.04 14 0.23 15 0.08 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.66 3 -0.65 30 -0.15 31 -0.15 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 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 -0.43 50 0.15 51 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.33 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 29 anion 5 1 7 9 13 14 rings 6 10 15 18 19 20 21 rings 6 13 14 22 23 26 27 rings 6 17 24 25 28 30 31 rings > 33 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 003C3EFE00000001 > 99.2853 > 50.878 > 10 15 14056998321350020674 10076449 9 17385441007864895820 10165383 225 17240199941810935010 106641 1 14706927345494297027 10883706 142 18413109464278389439 12013929 2 18261108557417430357 12013929 94 11097862891520075689 12089408 11 18201717379764385287 12522641 33 18411981342967048591 12664476 115 18202279191778625169 12838862 33 13398627234216487597 14118638 360 15267073505557541567 14251764 46 17603304847420666435 14294032 229 16988018076282723353 14849402 71 18261956348679627085 15061470 23 18272650142909908073 15065858 18 13254792438928138359 15131766 46 16841610634661307856 15347591 1 18120377815633103298 15392192 104 13767923520563570128 15439362 3 18051969514449009024 15510794 2 18260833704263036251 15840311 113 18260269685827973204 15849732 13 17917990594887311038 19301679 30 18058168320514199502 20105231 36 17385722495436851579 21781055 127 17560805390477013067 21792934 111 14189567538514093954 21792961 116 16558753399845317027 232437 2 18410573980936085895 24893992 56 17968096451565767043 249057 3 18271803553221443358 3092352 35 18272086106804969255 335352 9 18333733533435409382 335507 130 17917991716143184183 5758199 1 18040150713104867883 58083652 198 13542461007446240482 58902169 19 18200869685873537637 59520647 119 18191865617883310885 6691757 9 13840273559690015025 67123 10 18408885135360155279 > 648.65 37.93 2.04 0.98 39.66 1.45 0 -3.15 -2.57 -2.19 -0.06 0.6 -0.01 -1.32 > 1406.116 > 355.7 > 2 5 10 $$$$