44416605 -OEChem-03292411323D 53 57 0 0 0 0 0 0 0999 V2000 -7.4891 -2.2857 -2.1372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8705 1.3848 0.1001 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 -1.6688 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -1.9036 1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.1852 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.3757 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 0.6655 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 0.1187 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.7676 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 2.1350 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 1.1861 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 0.9124 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 0.2321 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 1.1436 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 3.0364 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 2.5212 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.7937 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -0.2334 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 0.3834 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 1.5293 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -0.4979 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 -0.6666 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6031 -0.8577 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -0.9713 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 -0.9892 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2996 -1.5745 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2888 -0.2966 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5086 0.2076 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -2.2075 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6818 -1.7300 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6711 -0.4520 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3676 -1.1687 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8875 0.1863 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 -2.2288 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5626 -1.0320 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -0.8102 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -0.8412 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 4.1084 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 3.2179 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 2.6909 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -0.9329 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 2.2244 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -1.4026 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 1.3822 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2072 0.8048 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 0.2597 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9491 -3.1512 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2396 -2.2858 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2049 -0.0162 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4438 -1.2900 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4352 1.1183 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3842 -3.1772 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6362 -1.0486 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 22 2 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 29 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 44416605 > 1 > 1 24 21 23 18 20 19 2 12 16 22 15 13 5 6 17 11 9 4 3 7 10 14 8 > 53 1 -0.18 10 0.23 11 0.13 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.19 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.54 25 0.09 26 0.18 27 -0.15 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 -0.55 9 -0.15 > 7 > 11 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 3 5 6 11 cation 5 5 6 9 10 11 rings 6 12 17 18 19 20 21 rings 6 23 26 27 30 31 32 rings 6 25 28 29 33 34 35 rings 6 9 10 13 14 15 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BE5D00000001 > 105.9539 > 55.93 > 10 15 12967136008426250701 10076449 9 16732983124362110815 10100884 174 18411417332240750451 10162869 55 17385727994012517174 10190206 1 15430310309896838325 10533779 47 15769500833856088430 10580692 12 18410575094413868264 10930396 42 15052014559921342899 11061554 47 10737281377174455446 11211813 128 18342459223010998350 11386260 185 15936417770734395196 11456790 92 16343703244224138755 11463208 3 18270685256673408878 11607047 74 18191026910161071044 11828042 206 17894906331062193325 12013929 94 18411703171784402598 12089408 11 18341898501945208393 12498461 61 18202280303716374887 12539745 222 17846219930382397361 12741549 16 17131835369838317145 13248334 5 17977384160042734021 13530399 1 12031489026918939130 13740195 50 11311767402594103989 13947934 56 18335138661914663965 13974486 27 17197437542358631343 14150022 121 17131843028139461257 14344974 52 12396591757776638999 15064986 266 17676489441637006165 15145343 6 17561360678735818696 15198563 99 14996560634718315846 15247644 1 18409451392581579499 15347591 1 18046340834693626490 15399244 38 18412547630769493951 15510794 2 18343303634713148820 155225 1 9367348132974238259 15890870 6 18113616803271796059 16728433 110 18334294305128748788 16728433 281 14346893298868499615 1818759 1 18408323284965782635 18335252 98 18272654519993123062 18354007 30 17343519812861024529 18603816 31 17632007659527303383 19302320 297 12895065233092013754 20105231 36 18202006487510268158 20156587 128 16009018450591689313 2026 5 18336827485577777998 21102433 48 18130785686013868663 21130935 74 18197497329809769730 21267235 1 18408042900842290752 21362267 20 18201997754782401095 21792961 116 18260264145462189613 21895431 317 18188203205539743706 232437 2 18412827984273462450 23522609 53 18124909930498820873 23524908 199 11674870071370127416 23569917 315 18199192790031754758 23576562 1 13190924072472458555 23729398 52 18265618877583475256 306946 40 13551482501485474150 3092352 35 18334577916429023446 335352 9 18040158418555433550 335507 130 18272932717292524342 3711267 37 10087644840123454027 3986486 107 14273731850431189455 3991529 128 12319736998675364234 4339292 15 18409163303253999301 44389302 135 18060419084660972630 4461854 278 18202004338877237510 4760202 170 12324253784591267110 54039377 194 18409448081276786597 57303763 39 17845931961351701350 59521270 166 17967529048696331367 6081469 158 17240482524224323212 636775 8 18260552225455010099 6691757 9 15913316988802178965 67123 10 18408886231357199728 9663363 56 18410011040727412537 9962374 69 18411978100218344804 > 683.22 42.63 2.64 0.98 17.55 0.7 -0.18 -32.44 1.74 -1.13 -0.52 -1.99 -0.43 -1.87 > 1520.881 > 362 > 2 5 10 $$$$