68353022 -OEChem-05062419523D 43 45 0 1 0 0 0 0 0999 V2000 -2.8147 1.7844 0.2552 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -0.4270 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 2.2482 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -3.8916 -0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -0.6259 -0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -1.5035 -0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7010 -2.7689 0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0777 -1.0354 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -3.1785 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 0.4984 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 1.0269 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 0.0923 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.8390 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 0.6074 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 2.3675 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 2.7735 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 0.5589 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 -0.6699 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 0.6764 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 -1.8203 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 -0.4774 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -1.7105 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 3.6358 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7420 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -2.5616 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -0.1179 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -1.7858 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -0.8030 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -3.3939 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -4.0730 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -2.3829 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.9493 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -4.7219 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -3.6947 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 3.1390 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 3.8289 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 1.6359 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -2.7886 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2673 -0.4084 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -2.5971 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 3.7830 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 4.2546 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 3.9470 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 68353022 > 0.8 > 1 8 26 37 38 13 35 6 34 36 23 14 27 18 19 21 24 30 31 7 29 11 33 2 3 5 16 25 4 12 17 28 32 22 9 20 15 10 > 30 1 -0.08 10 0.08 11 0.05 12 -0.15 13 0.08 14 0.33 15 -0.15 16 -0.15 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.36 32 0.15 33 0.36 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 5 -0.57 6 0.28 7 0.27 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 14 17 18 rings 6 10 11 12 13 15 16 rings 6 17 18 19 20 21 22 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0412FBFE00000001 > 70.1192 > 40.672 > 10411042 1 18194401087701876018 10595046 47 18341894156023711409 10616163 171 18053383481410535647 10622 236 17843660361881733023 11405975 8 18341897351305378121 114674 6 18260827111746336210 11719270 70 18339071713938698352 12107183 9 18126011460254109745 12403259 327 15194985142537760350 12553582 1 18193268590366447274 13009979 54 17916593020412551064 13073987 5 18341335574236666217 13167823 11 18342457067185114647 13533116 47 18342454868240850659 13785724 45 18055363435226720727 138480 1 18338515236242152250 13955234 65 18342737472293307288 14341114 176 18340212976985470697 14790565 3 17833272295585236996 14863182 85 18191026901217117332 14866123 147 17693378841654971225 15042514 8 17618502078360003546 15196674 1 18411981386533068269 15250474 111 18128241475814574831 15342816 4 18338806598265415590 15352361 1 18339360743050816855 15927050 60 18196372743746818438 16992752 21 18050855417144113198 17349148 13 17846779581715940919 17492 89 18411699902824186659 17818456 19 17988369148549148937 17844677 252 18410860945424261321 1813 80 17530683221414148341 19427546 62 17905045103532578500 20645477 70 18412545426722185813 21033648 29 13542197060905206769 21267235 1 18412552010933534653 21279426 13 18262228916663792477 21307412 95 17838335173010468383 21421861 104 18335691750406012544 221490 88 18408610274638141027 22224240 67 18127400366841794912 22950370 63 18266746791823477150 23559900 14 18341607105825983865 239999 70 18272094911466235998 25222932 49 17913488210372143567 3004659 81 18410013234289928725 314173 41 18266742385519633098 335352 9 18267303141345971365 33824 294 18337951302656908624 3421961 26 18411979144148397426 4073 2 18189620617381390107 46194498 28 17458349662388577789 465052 167 18272375230501060919 5104073 3 18272374170398038969 56633871 153 17838343982199667899 59755656 215 18337675325091020740 6025842 7 18337389443593557972 621550 34 18261945366537909100 7970288 3 18050848819124884382 8272917 22 18338800121101402508 960060 61 18040724640388010239 9709674 26 18335986475546891099 > 455.48 12.55 4.2 0.88 14.24 0.84 -0.02 5.25 -1.05 -7.26 0.26 -0.8 0.51 -0.42 > 968.07 > 257.5 > 2 5 10 $$$$