56018084 -OEChem-04232406273D 55 59 0 0 0 0 0 0 0999 V2000 -5.4437 -2.0283 2.2286 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5795 2.7817 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 0.3942 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -1.1844 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -0.3993 -2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -0.7143 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -2.2478 0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 -0.4893 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 1.0567 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.4439 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -3.0580 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6505 1.8073 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2302 -0.0718 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.2967 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1435 1.6051 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 1.2351 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 2.6518 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 0.9720 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 0.2859 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -2.2101 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.1038 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 0.7857 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.6366 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -1.5302 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -2.0429 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -1.5140 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.2949 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 1.7606 -1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 -0.7837 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1920 1.8343 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9779 1.2652 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5963 3.6126 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8389 2.1414 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2406 1.8606 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -3.6439 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -3.7898 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6967 1.2895 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.4689 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -2.2796 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0576 0.8245 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -1.4595 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -1.2939 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -0.5787 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 0.7966 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 2.5443 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 1.9032 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -3.0010 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 -0.6505 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6694 2.0581 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 1.0446 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2719 3.4341 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1772 3.5298 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2193 4.6369 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8218 2.6051 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7664 2.1099 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 25 2 0 0 0 0 5 27 2 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 6 43 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 13 1 0 0 0 0 8 26 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 25 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 13 29 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 30 2 0 0 0 0 17 32 1 0 0 0 0 18 31 2 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 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 24 42 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 34 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 56018084 > 1 > 1 101 58 116 105 102 18 94 118 30 38 98 115 110 96 43 63 57 76 19 56 31 92 3 86 33 34 109 81 80 108 107 55 68 78 73 50 5 46 113 41 114 93 106 17 52 69 39 27 104 112 51 84 28 61 32 83 91 40 15 2 72 95 49 87 99 4 42 103 53 85 16 22 70 14 90 37 88 10 74 36 82 44 62 54 60 64 111 21 67 24 20 25 45 79 9 89 29 59 75 26 8 13 77 117 66 23 47 7 11 100 71 6 35 12 48 97 65 > 45 1 -0.08 10 -0.14 11 0.2 12 -0.04 13 0.23 14 0.12 15 -0.15 17 -0.04 18 0.14 19 0.05 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.44 27 0.71 28 0.18 29 -0.11 3 -0.28 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 6 -0.55 7 -0.49 8 -0.57 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 8 13 26 29 rings 5 2 9 12 15 17 rings 5 3 16 18 19 22 rings 6 10 14 20 21 23 24 rings 6 16 18 30 31 33 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0356C4A400000001 > 63.5073 > 55.926 > 10280341 67 18412539907737105537 10533779 1 18335134251326006053 10554248 39 17488748861100520295 10625338 131 18260552242445326020 10740516 88 10809337802759453328 10930396 42 16877944924414216381 11456790 92 17749390416759064880 11578821 258 18340488962651975840 11607047 141 18189333464743615026 12013929 29 17627525835141465393 12539747 164 9078848402397234087 12559415 43 18059852891906795672 13165054 146 16773795943539145468 13553643 46 18130506436035945936 15183329 4 14333411116941776847 15274700 208 18059845207830526912 15350500 55 18413108346895769967 15455200 26 17389366136446326197 16067689 68 11602825662839457197 16991971 28 10447928378033009450 16994733 274 18411981377479137834 1818759 1 10881397630258853002 19302320 297 17821733849286683108 19303781 99 8286193916907335667 19304671 126 18200602371531154415 20609170 94 18411131435098573245 20721686 146 18413390921114979860 20982279 24 12973871586635564248 21033648 29 18260840254916344247 21095123 293 18262524805477142364 21772523 7 17059758014766799000 21792965 326 17489030332794918817 21867018 265 13542468674120157609 21927370 108 12829482640806461007 22149856 69 17894914015047932350 23516275 100 18265614269932568381 23576562 1 15482094102748923024 24771293 8 18408882932743221901 25242607 90 10665238076676119661 25269216 80 14405182877090885799 2835820 25 18333447655758335832 2835820 83 9223219755444654677 2851757 41 9295278461720921789 3918712 181 18343580720296814169 393628 179 18342173345993775513 406291 66 9007053565382360165 42767 23 12607409883919213928 4330586 98 12679166258847063743 4403749 210 18341615945207062055 44802255 64 17775287192505992623 4616759 239 17749398096033626763 4760202 170 17203606004811476088 5372103 7 17988925556818693053 54039377 194 9295285049767327913 5718773 13 9295282838033568559 59521506 201 18044646509336662725 6204607 403 17753056292291978516 6289498 60 18261120689856841320 636775 72 18407762539005830277 999808 66 11963386362365890907 > 665.13 37.52 3.72 1.91 23.45 0.7 0.29 45.68 10.21 -6.99 -0.13 0.94 -0.16 4.31 > 1458.745 > 362.9 > 2 5 10 $$$$