59212971 -OEChem-04242421113D 46 48 0 0 0 0 0 0 0999 V2000 -4.9167 -0.3026 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 2.3672 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.3420 -0.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -2.7040 0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -0.9656 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 1.3021 -0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -0.4410 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -1.3290 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 0.9049 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.8447 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 0.3454 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 1.8235 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 0.0944 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 1.4299 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 0.7784 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -3.2167 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -3.6036 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -0.0746 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 2.0695 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 0.3634 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 2.5077 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 1.6546 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -1.6912 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 3.0089 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -2.1349 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -1.8941 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 2.8738 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -3.1289 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 -2.6606 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -4.2722 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -3.2439 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -3.6855 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -4.6118 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 2.7569 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 -0.2390 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 3.5121 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 1.9968 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2619 -1.8264 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -2.0204 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -2.3029 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 3.7209 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 3.5559 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 2.2765 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -3.1086 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -2.3229 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -1.7088 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 59212971 > 0.8 > 5 7 8 6 3 2 1 9 4 > 29 1 -0.36 10 -0.15 11 0.62 12 -0.15 13 0.08 14 0.08 16 0.37 17 0.37 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.84 5 -0.62 6 -0.62 8 0.41 9 0.31 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 11 cation 6 15 18 19 20 21 22 rings 6 5 6 7 8 9 11 rings 6 7 9 10 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038784AB00000005 > 130.7481 > 40.773 > 10616163 171 18195527228216194302 1100329 8 16608852332957207872 11578080 2 16699196403177164722 12390115 104 18341343235815192145 12403259 415 18409453565718168165 12788726 201 18047457100456509891 12916748 109 18336265725313667993 13140716 1 18263638476989243641 13544592 145 18411426081579021782 138480 1 17689994540290491434 14251751 93 18412819184059650543 14787075 74 18270112547630208553 14790565 3 18411140195212494617 15042514 8 18046629185902792427 15196674 1 18411418388633367340 17844677 252 18342746212483195253 19591789 44 18410572868655451359 20197701 30 18335695044540628175 20510252 161 18413388761100266737 20645477 56 18336546122427719016 20645477 70 17704083901969786644 20832881 197 18124037836723742238 21033648 29 18342447179622455777 21236236 1 18411136944438930345 21279426 13 18340771425354308164 22182313 1 18267042702570742286 22393880 68 18263357006402328911 23227448 37 18268427017769030780 23402539 116 18267014132479450943 23558518 356 18261953076072354446 23559900 14 18271805675678728502 283562 15 18337104657793024803 3004659 81 18335704893681093278 335352 9 18339079277444230294 3380486 145 17908998947166343243 350125 39 18410576232095145361 3545911 37 18341613776184637368 38695281 34 18200593580012550807 4214541 1 18412543201940202077 474229 33 18336825398587025875 495365 180 17631722889956813112 5104073 3 18409446955721282825 59755656 215 18334012762255143495 6138700 20 18122066395327763350 633830 44 18341322293369586109 69090 78 18339921614429652686 9709674 26 18340490066653015654 > 481.94 11.32 3.83 0.91 1.91 1.63 -0.2 -5.36 1.05 -1.53 -0.52 0.12 0.51 1.22 > 1048.071 > 263.7 > 2 5 10 $$$$