21003432 -OEChem-04192423083D 51 54 0 0 0 0 0 0 0999 V2000 -6.6111 -1.9616 0.9081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -4.6062 -0.2596 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -4.5785 0.8750 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -4.3927 -1.2909 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 3.5263 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 1.9582 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 0.2346 0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 1.5249 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -1.8391 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -1.9763 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.7024 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -0.0114 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 1.8841 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 1.1900 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -0.5017 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2265 1.1048 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 0.1669 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -0.6379 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -0.0804 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 1.8707 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 1.5653 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -2.5041 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 -0.0046 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 2.1716 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 1.3854 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0118 -0.4997 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3430 1.4514 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8276 0.2662 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 -3.9885 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 4.2556 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 2.3243 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 1.0160 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -0.1251 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -0.9277 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -0.1753 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 2.1801 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 2.7501 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 2.0523 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 1.0007 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -0.7008 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 2.8047 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 2.1397 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 -0.6044 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9794 2.0494 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 -0.0477 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 4.1372 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 4.0073 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 5.3165 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 1.4409 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 3.0596 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 2.7728 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 22 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 21003432 > 0.8 > 6 27 17 26 10 24 13 4 28 7 31 15 5 30 12 9 29 21 11 19 8 23 14 22 16 25 18 1 32 20 2 3 > 36 1 -0.18 10 -0.62 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.1 18 0.31 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.48 23 -0.15 24 0.08 25 0.08 26 0.18 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.28 31 0.28 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.36 7 -0.84 8 -0.84 9 -0.62 > 6.2 > 9 1 5 acceptor 1 6 acceptor 1 8 cation 3 7 9 15 cation 3 9 10 22 cation 6 16 19 20 26 27 28 rings 6 17 18 21 23 24 25 rings 6 7 8 11 12 13 14 rings 6 9 10 15 17 18 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407CA800000006 > 130.526 > 45.852 > 10165383 225 18335142037980329452 10411042 1 17834955266183840254 10595046 47 18342454799685436673 10693767 8 17916310429451595766 10835480 77 18335976490217835669 11062273 19 18337676287717479014 11421498 54 17417821599248187323 11719270 70 18411409601578536474 12107183 9 17551238359504648537 12236239 1 17632860806554921897 12730499 353 18410295813157591472 12977781 61 17749974196518298850 13009979 54 17271726070698793914 13402501 40 18187362142524648364 13533116 47 18270956835432454505 1361 2 18410008862219086081 13692114 37 18195515111491207178 13911987 19 18338811099428597332 14068700 686 18335984190482189701 14790565 3 18123466339468709151 15961568 22 17748827423091632685 16728300 4 17535153724461015928 16989378 47 17273149985612415014 16991971 28 18053949451043289398 16993438 75 18046066223080846099 17492 89 18196934379603329019 19315958 150 18336270060107002401 19319366 153 18130777992798110036 20028762 73 18272931626782436982 21033648 29 18196081364754994880 21033650 10 16155687701310702981 21049683 118 18124006161445281088 21197605 99 18264494047634503915 22149856 69 18337972142502809329 23559900 14 18265889160517607283 23569917 315 18342746200326839470 23572383 38 18186524306928468763 23845131 108 18336259154188200770 239999 70 18202005378295616222 255183 451 17913772708568253470 3103668 31 17906456876014471254 3178227 256 18412549837822625024 335352 9 18411705401094404404 350125 39 18266462186253451168 4073 2 18333735698304525057 4144715 1 18262524676696922137 484989 97 18196661910613693833 5309563 4 17907858405747825030 59755656 215 18409450280210507740 6376802 90 17968372352539979957 6695519 79 18128263483321445531 9658208 31 18126842927320500872 9777508 108 17908134731163781784 > 586.35 15.28 5.17 1.04 17.69 6 0.01 -6.79 -1.93 -6.75 -0.38 0.72 -0.1 1.32 > 1269.34 > 324.6 > 2 5 10 $$$$