53316410 -OEChem-04182420153D 42 45 0 0 0 0 0 0 0999 V2000 -6.2643 -1.9910 0.9270 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 -1.4543 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 1.3114 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 0.5614 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 1.7477 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.7092 -0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 0.2830 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -0.4153 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 1.5895 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.5496 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 0.4128 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -0.0911 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -1.9823 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 2.7926 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -2.4532 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.0180 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 1.3357 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -0.7391 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 1.4188 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -0.5796 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 1.8104 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6993 -0.8850 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 1.2729 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 0.8824 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 0.1211 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -1.6724 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 2.6348 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 -2.7316 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 3.0752 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 2.8896 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 3.6506 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -3.5225 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -2.0901 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 1.9052 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 -1.5294 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 2.3215 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 2.8566 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5321 2.0550 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5781 0.0070 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 -2.3527 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -0.7391 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -2.1437 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 53316410 > 0.6 > 1 6 4 5 2 3 > 34 1 -0.19 11 0.1 13 -0.15 14 0.14 15 0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 -0.14 22 0.19 23 -0.15 24 0.54 25 -0.15 26 0.28 27 0.4 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.15 5 -0.5 6 -0.62 7 0.01 8 0.49 9 -0.04 > 2.4 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 8 cation 5 4 5 7 8 9 rings 6 11 18 19 22 23 25 rings 6 12 16 17 20 21 24 rings 6 6 7 8 10 13 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 032D8B3A00000001 > 161.5795 > 40.708 > 10 15 18335131042942893800 10835480 77 18335975369094162941 1100329 8 18268428112732671825 11045977 3 18334296482782208331 11488393 25 17630619907289405671 11578080 2 16843302744174135890 11646440 116 18131637819676554129 11719270 70 18340762667763335319 11963148 33 18408036303836763131 12011746 2 18409729530167117188 12107698 1 15791730797909891084 12166972 35 17967820452640905220 12236239 1 18410291410673675209 12403259 415 18261103041661733324 12516196 113 18413106164883877481 12788726 201 17703800210363372144 12838862 33 18267563828369960104 13140716 1 18123469642325050393 13402501 40 18410011030908350281 13533116 47 17561083584314408634 13862211 1 18412542115571601327 14341114 176 18412265043041734088 14790565 3 18411702079966540717 14849402 71 18057890323775664705 14933364 13 18409168809307010181 14955137 171 18410577309704480397 15196674 1 18410291423622023525 15849732 13 18408603673231034044 15927050 60 17766276861866514740 18681886 176 18409444803910817080 19489759 90 17312820477201585513 20028762 73 18202562856661389870 21033648 29 18341314661450532705 21130935 74 18343303673484340851 21236236 1 18341894031301335609 21267235 1 18412269411218652958 21279426 13 18410291367734759940 21521721 280 18130788992230506504 21682296 61 18342464694525091863 21709351 56 18261105284288490853 21781051 124 18188793728122843011 21792934 111 18341036437705835000 221357 26 18271526404125813700 23402539 116 18272079496285226767 23559900 14 18340762723508142216 3004659 81 18259704484941909852 3178227 256 18338244846765911179 335352 9 18411698781283386686 350125 39 18410573955535352380 3545911 37 18412824712035910088 4073 2 18113060441433527859 465052 167 18342460331333840566 474229 33 18411980256534611359 5104073 3 18339920424555030913 59755656 215 18337956684251417982 6138700 20 18337673018624705426 9996256 80 18342454889336483063 > 501.11 16.48 2.48 0.74 3.35 0.1 0.05 -2.16 -0.22 -0.74 0.06 0.02 -0.09 1.5 > 1115.132 > 268.7 > 2 5 10 $$$$