57046717 -OEChem-03192407463D 43 45 0 1 0 0 0 0 0999 V2000 -0.9365 0.9733 -1.2680 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -0.2064 1.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 2.7243 0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 -3.0916 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -2.4719 -1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -0.7949 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -1.7624 1.7007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 0.0947 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2903 -1.1715 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5447 0.0854 -1.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7512 0.8232 -0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6008 -0.1278 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -0.2152 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 1.0905 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 2.2939 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -2.2960 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 1.0693 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 0.7721 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 0.6258 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.6435 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 0.3508 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 0.3685 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 0.2223 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.4387 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 0.6070 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -0.8128 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -0.8180 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 2.1098 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 0.7562 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 1.1741 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 2.8923 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 2.5196 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -2.0609 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -2.5908 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 1.7139 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 1.6777 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5743 2.6223 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -3.8274 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 0.7210 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 0.7533 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1073 0.2362 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 0.2677 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 0.0079 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 57046717 > 0.8 > 7 4 8 11 15 9 12 13 3 2 14 5 1 10 6 > 30 1 -0.45 10 0.44 11 0.05 12 0.58 15 0.28 16 0.66 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 33 0.36 34 0.36 37 0.4 38 0.5 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.59 7 -0.99 8 0.23 9 0.63 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 4 5 16 anion 4 6 10 11 12 rings 6 18 19 20 21 22 23 rings 7 1 6 8 9 10 11 12 rings > 23 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 036676BD00000007 > 77.359 > 59.841 > 105312 117 18412259519339174109 11045515 52 12607407693312437218 11315181 36 16200148829254936864 11370993 144 14346338040441543476 11405975 8 18263358243791143192 12236239 1 17676487255419245088 12293681 160 17632291216687218881 12346177 29 18129939117414455390 12592029 89 18260270737176783394 12788726 201 17988081076460584240 12969540 114 17989199318102854549 13533116 47 17846502479137776734 14251751 93 18336820978828444439 14713325 29 18335425677414159755 15042514 8 18119813757863469603 15375358 24 17917991702809603052 16945 1 18261121802775077615 18186145 218 18060698407293824776 200 152 14261633936896796116 20645477 70 16343992416478764148 21033648 29 18271798043021197408 23402539 116 18202274806100025300 23419403 2 17831620533094284115 23559900 14 17774724264359092776 3009799 131 9006781934850545907 3298306 158 18411981326118787222 3411729 13 18118684310397614097 4015057 19 16558459894279874656 5104073 3 17531244002551899608 5283173 99 18131340938868534120 5385378 56 18196379121804232409 542803 24 17530683212971925652 559249 180 18334852780532797626 7226269 152 18060416911306742040 9862522 239 18042384868776215469 > 443.74 11.45 2.32 1.48 14.23 1.1 -0.03 -5.46 -0.16 -2.92 0.25 0.1 0.15 0.16 > 936.384 > 250.7 > 2 5 10 $$$$