13411822 -OEChem-04252404033D 40 41 0 1 0 0 0 0 0999 V2000 -4.6485 1.9647 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 2.7325 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -2.9214 0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -2.4385 -1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.0891 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.2908 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 1.2153 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -1.3759 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 1.1198 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -0.2525 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 0.1815 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 0.3932 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 0.0532 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 0.3492 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 0.4771 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 0.1372 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 0.4390 -0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5814 -0.6345 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.8277 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -2.0661 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 0.2153 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -2.0772 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -1.5030 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.1772 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 2.1928 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -1.3238 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -2.3455 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 1.8957 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 1.3151 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -0.3884 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 -0.3065 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 0.4954 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.1126 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.6455 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 0.0347 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 0.3186 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.5171 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.5036 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 2.8564 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -3.8511 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 39 1 0 0 0 0 2 19 2 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 13411822 > 0.8 > 1 28 34 48 12 47 3 13 11 30 42 39 44 16 19 33 46 24 36 41 14 21 43 51 9 35 4 38 20 17 25 50 52 23 2 40 49 7 10 8 45 27 18 31 5 6 29 32 37 22 15 26 > 21 1 -0.65 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 18 0.06 19 0.66 2 -0.57 20 0.66 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 39 0.5 4 -0.57 40 0.5 5 0.14 > 6.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 19 anion 3 3 4 20 anion 6 11 12 13 14 15 16 rings 6 5 6 7 8 9 10 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00CCA5EE00000001 > 37.9761 > 40.716 > 10616163 171 18411418405855850206 10680689 15 18408891741035369224 10906281 52 17632028433582584529 11405975 8 18409726232038467968 11543360 7 18335702775719046808 11552529 35 18411131467706723231 12107183 9 17760645863461932216 12236239 1 17822010887266315717 124424 183 17775558711257224233 12500047 106 18340199696550803197 12616971 3 17022625269333646244 13167823 11 18408602574236688682 13583140 156 17989197157897653008 13675066 3 17846771902293329382 13760787 19 18410571760664437906 14289901 80 18409167748714001352 14341114 176 18410299103155657944 15250474 111 18334842910319000954 15788980 27 17703785903890053452 15849732 13 17676489415793031277 17349148 13 14261340358660112396 17834072 33 18335142012120217956 17844677 252 18412832408390659040 18186145 218 17749383742005204056 19141452 34 18187365389482104543 200 152 18335703879604711202 20645477 56 18337674118463595229 20645477 70 16558190376602846988 20681677 155 18334854979065449369 21065198 57 18411417289533092196 21709351 56 18260828215942957516 23402539 116 17603863403870307988 23493267 7 18201998781272925849 23557571 272 18341619225944274165 23559900 14 18341609287943436552 26918003 58 18272928285403278082 3268164 11 16515674542315493982 3545911 37 18410294679233913028 4073 2 18187088373520490242 4214541 1 18409729547573982540 4921388 177 18113338626222858811 5104073 3 18411414012715593816 559249 180 18338510825031573714 58051976 100 18410009914464773398 59755656 520 16660650617910126081 633830 44 17022908938864642976 77779 3 18410011040052205340 7970288 3 17976540834212558963 90127 26 17704065205650346144 9709674 26 18271811159724640582 > 388.11 11.32 2.38 1.04 9.87 0.72 0.01 0.71 0.27 -3.48 -0.16 -0.23 0.12 -0.01 > 808.385 > 218 > 2 5 10 $$$$