108194 -OEChem-05082406273D 56 59 0 1 0 0 0 0 0999 V2000 -4.7935 -1.7468 1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 0.0419 2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0238 1.7847 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 2.4101 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -3.0617 -2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 -3.4207 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 0.4403 -0.0452 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7983 0.9088 0.1281 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.9976 1.3310 -1.7651 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5348 -0.2959 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 -1.8451 0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0849 -1.8199 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 0.6824 0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 1.7281 -0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3194 1.7944 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 0.0209 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 1.7937 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -0.1558 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 0.2959 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.7849 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -1.3109 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 1.5329 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -0.0955 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 -1.3432 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 1.4088 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -0.2195 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.5327 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 0.4043 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.5777 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5830 -0.8255 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -1.3069 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 1.6745 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -2.7007 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 2.5266 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 1.4245 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 2.8272 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -1.0199 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 0.1357 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 1.1509 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 2.8159 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 1.6171 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2379 0.0671 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 2.2292 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -0.6984 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 2.0352 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -0.9104 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7535 -1.4132 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4016 -2.5943 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 0.8075 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 0.8961 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -0.8612 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.5463 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -1.3122 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 -0.6257 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 2.5058 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 -3.9577 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 28 2 0 0 0 0 3 32 1 0 0 0 0 3 55 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 56 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 10 42 1 0 0 0 0 11 21 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 108194 > 1 > 9 22 31 19 52 55 6 8 59 1 32 49 43 35 33 53 12 2 16 50 54 34 21 23 60 28 40 24 56 47 4 45 17 25 18 58 11 20 7 39 10 3 51 44 42 57 46 5 37 13 15 41 29 48 14 38 36 30 27 26 > 43 1 -0.57 10 -0.55 11 -0.66 12 -0.85 13 -0.73 14 0.37 15 0.37 16 0.74 17 0.37 18 0.11 19 0.2 2 -0.57 20 0.1 21 0.77 22 -0.15 23 -0.15 24 0.55 25 -0.15 26 -0.15 27 0.09 28 0.54 29 0.36 3 -0.65 31 0.06 32 0.66 33 0.66 4 -0.57 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.65 50 0.37 55 0.5 56 0.5 6 -0.57 7 -0.84 8 -0.84 9 -0.87 > 9 > 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 cation 1 9 donor 3 3 4 32 anion 3 5 6 33 anion 5 7 8 14 15 16 rings 6 10 11 18 19 21 24 rings 6 20 22 23 25 26 27 rings 6 7 9 14 17 18 19 rings > 33 > 1 > 1 > 0 > 0 > 0 > 1 > 18 > 0001A6A200000009 > 106.4883 > 101.938 > 10299344 5 14836126597583053304 10595046 47 17386273329788606321 11007060 377 17313105259029405881 11146346 60 15625947487373654890 11315181 36 18186798102767424097 11408170 108 18131071559327143127 11505856 67 11247388802428977978 11524674 6 17917425480387066711 12082328 90 18343582924058316937 13533116 47 17632574925822077490 13627175 4 16773800273345935502 13668630 136 18409446981643865205 13782708 43 17989203703580701868 14117953 113 18114455739439003415 14415361 349 18337385058744036303 150020 25 18334012774417235606 15131766 46 11892207321970588222 15183329 4 16415757535754202628 15352257 5 18131350825561522094 15510794 2 18409444778705320666 1577012 14 17168412784525771097 17134984 74 18340771439205132598 18335252 114 14345801518466555174 18335252 98 18341613741956631536 18681886 176 17895184563053407313 2026 5 18200032833156345550 21057603 40 18273495659179030326 21150785 3 17967246528940566665 21267235 1 17894628193669839193 21344244 181 18342178852131617890 21362857 166 18260267426590642862 21792934 111 11167945753293423003 21895439 516 18261960656816732618 23522609 53 16444191881053073973 23559900 14 17749941297986590985 23569943 247 17059488526537227007 23576562 1 16226910975780525806 24771293 8 16950564398457874140 24771750 20 17902518417681392748 3004659 81 17095792318233957121 3044373 193 18408608085070269588 328310 630 13984670230319126887 335352 9 17821995542492522445 34797466 226 18334295388193587376 397638 26 11384114146203551781 4073 2 16515682252008793537 4169191 19 13045954473039780206 4258327 124 14490485170363097435 4325135 7 17458338680363169793 44880568 143 18187366489311120988 49967989 163 17313393382816029107 504579 68 16660365878515611575 513202 73 17203328858138556177 58083652 198 15769476682674857825 9831232 110 18338513016061097566 > 609.04 28.36 2.69 1.81 0.27 1.54 -0.18 14.73 -9.17 -3.91 -1.54 -1.59 0.59 4.75 > 1309.496 > 330.9 > 2 5 10 $$$$