56842500 -OEChem-04232423523D 62 65 0 1 0 0 0 0 0999 V2000 6.1206 -1.9270 0.1205 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 -0.4376 1.2288 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 0.6477 1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -1.3660 -1.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 1.6716 -0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -0.5805 -0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8166 -1.6990 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -1.9090 1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -3.1178 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -2.0422 -0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 0.6667 -0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2887 1.5200 0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6459 1.2369 -0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0202 -0.2697 -0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0681 1.2520 0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2700 2.9379 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -0.8120 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 2.7702 0.7177 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.2263 -0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4514 -0.6132 -0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7294 2.1666 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 0.8956 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 1.8467 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 0.3903 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.9172 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 3.7698 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.5082 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 -2.0429 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 0.0363 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -0.3909 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -2.4018 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -1.3815 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 1.2811 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 1.4474 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 3.6181 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 3.3504 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.0046 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.4610 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 3.0139 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.2245 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 3.2105 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 2.0893 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 1.8966 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 0.7809 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 0.1800 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 2.0882 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 2.4963 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 4.7887 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 3.7164 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 3.6587 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 0.4147 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -0.5317 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.3431 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 0.9431 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -2.8415 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -2.0254 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 0.7746 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 -1.2166 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -0.3740 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 -3.4434 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 -2.5858 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -4.0478 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 56842500 > 0.8 > 1 16 25 22 24 14 20 10 23 7 18 13 9 12 8 17 27 15 3 26 5 11 2 19 4 6 21 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 7 > 1 > 0 > 0 > 0 > 1 > 6 > 0363590400000001 > 79.5749 > 71.184 > 10 15 11023822890126469519 10319926 262 18341886368577941905 10366900 7 13551185611069323325 10622 236 17414970724575133815 11135609 12 18412268311364101499 11135926 11 18196360649498773036 11456790 92 18131082528588318737 11578080 2 12247131744609353075 117089 54 18336836393308587531 11961588 58 10087645871194270335 11963148 33 17691964186639165463 12035758 1 17703789206561667966 12107183 9 18270410386664692569 12166972 35 18040442100591570364 12236239 1 18113340812144921548 12403259 226 18411132580425532285 12422481 6 17346596331634366782 12616971 3 17917710253365338917 12633257 1 16558751260202192411 12788726 201 17273440441603384417 13009979 54 18260272949296236245 13140716 1 18055920033693287049 13224815 77 18266454502805112309 13533116 47 18335142054436803736 13673619 4 18113900463547297478 13685833 64 18408887334752578666 13690498 29 18186800249227445636 13782708 43 17676201385831446850 14251764 30 18186800275071193034 14341114 176 18335704996280455297 14347332 77 18407759226826097573 14420673 8 18411983516230322051 14955137 171 18341892978643483856 15042514 8 18340769221925620584 15183329 4 18334854983587523094 15196674 1 18268429208492897961 15927050 60 17908986853123701054 16728300 4 18265043644139001838 17349148 13 17822009856685057393 17492 89 18267300018282202655 1813 80 17967530143470192036 18393751 57 16690733557031918225 1979834 28 17418102001042697830 21033648 29 17417230070693161225 21130935 74 18195816387158858619 21267235 1 18409736153133424562 21682296 61 18411704283637944643 22223350 30 17487325182668686979 23522609 53 18122098443978340377 23559900 14 18339350954867906657 3004659 81 18260831463281124286 335352 9 18340483362040541157 3383291 50 18408037420744174810 34797466 226 16443630223868445101 350125 39 18340492256843879749 3680242 22 18272099334992315913 46194498 28 17530964726539707980 465052 167 18341619230502660772 5104073 3 18273216417184140049 54039377 194 18410863136147817334 54728670 133 15122389784814462530 7970288 3 18336541604513131266 > 608.17 14.95 3.43 1.36 8.57 1.18 -0.3 -13.51 3.45 3.06 0.34 -0.51 -0.34 0.29 > 1298.305 > 342 > 2 5 10 $$$$