46889694 -OEChem-04192419203D 69 72 0 1 0 0 0 0 0999 V2000 0.7729 1.7075 -2.0148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 -1.5747 2.7654 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 0.5968 2.7270 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7683 -0.5749 1.5831 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 1.4809 -3.2800 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 1.6936 -2.9047 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 2.8647 -1.7602 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 -2.2384 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -2.2864 -1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 0.3408 0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -1.4062 0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 -1.3703 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -0.5423 0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8834 0.3781 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4908 1.7437 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 1.7502 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 -1.0735 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -0.0836 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -2.6188 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 0.8879 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 0.4755 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -0.8766 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -2.0778 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -1.5057 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -1.7692 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -3.2633 -2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -3.7784 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 1.4738 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.4846 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -1.5147 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -1.1052 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.5273 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -0.5027 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 0.5182 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 2.0897 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 1.8132 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4501 -0.5115 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 1.6195 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 3.0449 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 2.7684 2.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 3.3844 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -1.3688 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 0.4063 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 0.0674 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 1.8266 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9636 2.5671 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 2.3695 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 2.1486 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -1.3645 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8109 -0.3429 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 1.9466 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 -2.5613 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -2.8389 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -2.5843 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -3.6018 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -4.1395 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -4.3761 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -3.5209 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -4.4555 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -0.4606 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -2.3000 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -1.9845 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -0.8057 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -0.3136 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 1.3076 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 1.3591 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 3.5364 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 3.0351 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 4.1284 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 8 17 1 0 0 0 0 8 52 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 65 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 36 66 1 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > 46889694 > 1.2 > 1 41 22 9 51 37 15 52 33 40 53 25 32 54 55 23 42 50 8 27 56 24 43 38 39 11 49 47 20 46 16 31 26 14 44 13 18 29 34 28 2 12 45 48 10 36 4 7 21 17 5 35 30 3 19 6 > 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 17 0.28 18 0.41 19 0.2 2 -0.34 20 -0.15 22 0.12 23 0.57 24 -0.14 25 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.3 32 -0.14 33 -0.14 34 -0.15 35 0.18 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 -0.15 41 -0.15 5 -0.34 51 0.15 52 0.4 53 0.15 6 -0.34 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 8 -0.68 9 -0.57 > 10 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 18 cation 3 19 26 27 hydrophobe 5 10 13 14 15 16 rings 6 11 18 20 21 22 25 rings 6 24 29 30 32 33 34 rings 6 28 35 36 39 40 41 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7ADE00000001 > 151.9503 > 45.671 > 10165383 225 18409725158744997591 10290309 65 18334856065424085170 11135926 11 18201998820582220246 12107698 1 17022906787233831325 12156800 1 16403721001903470749 12788726 201 17916289572752379808 13726171 33 18042679520818663041 13911987 19 18270666594258850511 14840074 17 18272094906817769418 14931854 50 18126541476097768149 14955137 171 18338528541681551035 15064986 96 18058752259603654635 15183329 4 18131064940222902622 15274700 242 18338796693817513650 15276724 80 18272375248429483190 15328829 1 17970046895885326386 15781502 13 16808448225009258195 15849732 13 18272380788526170195 16110190 28 18341337798232952066 18603816 31 16056875802492929566 19311894 1 18130781317119232231 19958102 18 18340765924065626606 21033648 29 18336807750582322001 21792961 116 18261105236716919498 21814621 53 17386277697975808410 23559900 14 18200300139605080712 2818148 4 17754464778547595895 35225 105 16300319831887701043 469060 322 17313399880510261373 57527306 92 17489875925781497113 6009941 240 17168414983047379605 7226269 152 18413383250751761992 9896288 288 17343241631121493657 > 775.31 16.33 3.8 2.41 24.63 0.3 0.69 0.31 -2.19 -1.44 0.48 -4.73 -0.91 1.95 > 1675.278 > 431.2 > 2 5 10 $$$$