5461521 -OEChem-04252409333D 38 40 0 0 0 0 0 0 0999 V2000 -6.7131 -0.5637 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.4048 -0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -2.8615 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 0.2632 0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 0.8329 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 0.9891 -0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.7188 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 1.1748 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 1.0081 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 -1.4746 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 0.3740 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 0.0843 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 0.2604 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 1.1959 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 0.6264 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -1.0539 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -0.7411 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 -1.6521 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 1.4454 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -1.2476 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -0.3459 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -1.4802 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.2197 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 1.7621 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 1.8722 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 1.5648 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 1.7538 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 -2.1629 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 -2.0688 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6258 -0.1566 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4481 1.0466 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -0.4272 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -0.6713 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 1.8421 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -1.7673 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -2.3068 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 2.5217 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 -0.6873 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 M END > 5461521 > 0.8 > 1 22 9 21 20 25 24 11 6 30 19 16 15 28 26 4 17 13 8 3 29 7 18 27 12 2 5 23 10 14 > 26 1 -0.56 10 0.28 11 0.28 12 0.37 13 0.11 14 0.47 15 0.09 16 -0.14 17 0.09 18 0.47 19 0.16 2 -0.57 20 -0.15 21 0.16 3 -0.57 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 -0.87 6 -0.62 7 0.27 8 0.27 9 0.27 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 6 1 4 7 8 10 11 rings 6 13 14 15 16 17 18 rings 6 6 15 17 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0053561100000001 > 50.374 > 50.769 > 10299344 5 18272934934413598315 10411042 1 17976257938292328018 10595046 47 18412826880719964633 10693767 8 18200039422290097678 11315181 36 17775005709207651097 11524674 6 15841551899448436847 12107183 9 17621041963157887569 12166972 35 18343023315225799865 12236239 1 18131071528248852537 12516196 113 18272931626434459249 12596602 18 17632577171161662753 13167823 11 18343300375460672959 13533116 47 18342458110382288882 13836976 161 18261117391679926750 13862211 1 18408602531439840746 14170010 4 18334295387602782668 14251764 18 18335417981054428208 14341114 176 18411706461159775565 14528608 73 18411420626442963476 15183329 4 18409443679309776291 15250474 111 18271512166141156831 16993438 75 18043538420036788939 17834072 33 18413388735192890329 17844677 252 18411142416122030253 17857418 61 18411980256803435315 18681886 176 18131063874416586834 200 152 18344145895370121161 20028762 73 18270397179735858366 20645477 70 18410857616624075446 21054139 6 18340481270085519199 21065198 48 18271810073487882473 21267235 1 18339930316513416342 21623969 137 18261125075355716859 21641784 216 17749969755944042836 21709351 56 18408599275664973541 220451 1 18272375269814564545 22224240 67 18410851093038037104 23035841 295 18131633374490682735 23402539 116 18342737416754020613 23522609 53 18195839360216712089 23536379 177 18342740706593292505 23559900 14 18336823216849277833 239999 70 18273219673143649606 29717793 49 18060143128394515876 3004659 81 18409166597383061082 335352 9 18408328800937771188 3411729 13 16270780403534358976 34797466 226 16415482683833541544 351380 3 17989201556123557783 3545911 37 18408605868376144153 4073 2 18114187471011870803 4214541 1 18412544285089358849 42630746 31 18411140221398523118 4325135 7 18411418410382335199 4340502 62 16732984219673957386 542803 24 17703792509544440897 59755656 215 18333452027713419606 602551 16 15697423546580484671 67856867 119 18270962453044599041 7495541 125 17489302022780599953 > 399.62 17.01 1.97 0.69 18.91 0.45 -0.02 0.97 -1.12 -1.45 0.02 0.36 0.05 -1.02 > 855.708 > 219 > 2 5 10 $$$$