49789529 -OEChem-03282421023D 33 35 0 1 0 0 0 0 0999 V2000 5.6362 -2.7072 -0.6785 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 -1.8301 -0.0303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 0.0605 -1.6950 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.6600 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 0.6042 0.7174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 2.0952 -0.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 1.3649 1.1603 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3222 1.3806 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.3342 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 0.8386 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 0.1920 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.7619 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.6658 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.9364 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 0.8499 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 -1.0912 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -0.2732 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -1.8756 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -1.5439 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 0.2248 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -1.7165 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 -1.0585 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 1.1335 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -0.0201 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 2.2068 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 1.6472 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -1.2077 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 1.8525 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -1.6346 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.8619 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 3.2816 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2674 0.7498 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -2.7176 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M END > 49789529 > 0.6 > 1 79 28 11 41 80 84 62 56 37 18 34 17 89 67 39 52 16 27 85 74 10 82 58 70 65 35 57 29 63 49 20 36 77 42 66 60 68 19 54 53 83 22 73 69 86 33 51 55 75 12 71 30 21 72 8 81 25 40 78 24 23 15 31 26 50 61 3 88 64 44 14 38 76 7 5 87 59 47 13 4 6 48 32 9 2 46 43 45 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 0.18 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.4 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7BA5900000001 > 43.1688 > 35.522 > 10319926 262 12103558706287409940 10692045 39 10159710058028655940 11128504 68 16370725919909055581 11796584 16 18264767670919724406 11961588 58 16153713166920351376 12107183 9 18057896744930574649 12596602 18 14836112278225443847 12633257 1 16559030523376260471 12670546 177 17095524010677241244 12760667 363 18200873976635542831 13103583 49 17775018868449220177 13402501 40 18411138017474340375 13533116 47 18200591527191840865 13685833 64 18341612637743783171 13955234 65 17987228022740928376 14123256 34 18343305833837085830 14251764 30 18272090478511750046 14366163 111 15864068758480269980 14420673 8 18340491054485151939 14576447 43 18187365364588299314 14617045 38 18333453162070465867 14739800 52 10519720942587151263 14866123 147 17982171115514423793 14951699 99 11095579205737822970 15061688 2 8214134162368897208 15183329 4 18261387820296131461 15188451 53 15410309136450910229 15537594 2 18272651281229352478 15664445 248 17749106755264576164 17349148 13 16845573153928146261 17844677 252 18411982485934277273 1813 80 17275388673249543192 18222031 100 17632291268126579404 193927 3 17917715664976574340 19784866 240 18343586204901206105 20281475 54 18335981973925507160 20374829 77 18261104145462676649 20403669 9 18412826871771678231 20567600 254 10663819654973098571 20645477 70 18341326781510137881 20871999 31 17676488337165376313 21033650 10 16805881767206924741 21130935 74 18199470047307979835 21150785 3 13840261533876135299 21267235 1 18187649150563207875 21279426 13 18335408042526518021 21641784 216 15430305911438468581 21682296 61 18412266143044446451 21713013 43 18115021901399838132 221357 26 18409166605978588827 2215653 11 18409437090903765135 22950370 63 18408043987695662029 23016692 55 18411706482317977783 23227448 37 8574415544205162745 23522609 53 18194434171550497201 23559900 14 18411409648918609329 239999 70 18341612655182192968 270888 7 8141787388388950206 2838139 119 10665229284509085130 2871803 45 18113899342914339090 2916195 48 9583517620853095095 3004659 81 18113898226360212962 3421961 26 18272082820906697816 351380 3 18342174466536913711 46194498 28 17313384594890317949 465052 167 18202566184980910566 474 4 9439407947056441161 5104073 3 17703790297225094017 54039377 194 18271249310095613926 543368 44 11963389635974976319 57724786 102 10807637996833041906 59682541 35 18201704156246046114 6823239 73 18337102457867774088 7970288 3 18129662985398627838 8509985 295 11959731568725074826 86090 222 17346054302235302830 8863177 126 18341049739409506347 960060 61 18040154023949295518 9709674 26 18116709819463318939 9981440 41 11600004371352044261 > 433.38 15.41 2.56 1.15 10.04 0.22 -0.01 12.25 -3.5 -1.4 0.1 -1.12 -0.2 1.06 > 933.028 > 242 > 2 5 10 $$$$