44144127 -OEChem-05132415283D 66 70 0 1 0 0 0 0 0999 V2000 -5.5527 1.9682 1.5019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -2.4366 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -0.5298 -2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 1.0288 -2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.8054 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -2.6324 0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -3.0775 0.6701 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 -2.6873 1.4097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0656 -2.2519 -0.8226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9190 -3.3592 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 -3.1652 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -1.2215 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -0.8025 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -0.3212 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -2.6981 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 1.0569 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 0.0229 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 2.0635 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 1.3486 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -3.1946 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 3.3620 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 2.6472 2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 3.6540 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -1.9051 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 0.1653 -3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 2.8735 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -1.5962 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -1.0161 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3019 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2156 -0.3984 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 0.1817 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 0.4906 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 2.9871 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 1.0857 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 2.4560 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 0.5547 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 1.2397 -2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -3.2548 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -2.3931 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -4.4323 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -2.9434 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -4.1378 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -2.7701 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -1.1834 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 -0.8367 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -3.2848 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 0.5752 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -3.9698 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -3.5225 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 4.1711 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 2.8742 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 4.6634 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 1.1798 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 0.1890 -4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.3755 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 3.4524 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 3.5250 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -2.2810 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 -1.2320 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 -0.1703 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.8644 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 3.9356 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 0.5264 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 2.9887 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 -0.3900 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 0.8257 -3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 44144127 > 1.2 > 2 60 14 64 86 4 25 19 82 61 50 73 12 18 53 67 52 9 75 47 33 28 63 87 7 78 20 37 70 56 59 34 16 40 38 62 30 83 13 29 10 31 69 44 17 48 51 81 22 88 55 68 91 79 15 58 6 35 21 39 74 84 42 71 1 46 23 43 80 77 54 57 89 72 65 5 76 26 32 27 45 11 36 66 24 8 85 90 3 49 41 > 49 1 -0.18 12 0.14 13 -0.12 14 -0.17 15 0.69 16 0.03 17 0.71 18 0.08 19 -0.15 2 -0.57 20 0.44 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.28 26 0.42 27 -0.15 28 -0.15 29 -0.14 3 -0.43 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.37 47 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 8 0.3 9 0.44 > 10.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 16 18 19 21 22 23 rings 6 24 27 28 30 31 32 rings 6 29 33 34 35 36 37 rings 8 6 8 9 10 11 12 13 14 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02A195FF00000002 > 115.8861 > 40.598 > 10032420 55 18262818280064534872 10675989 125 15669826474791673148 11370993 70 18056194911067299897 11513181 2 17630896099524537135 12422481 6 18041544953508808120 13726171 33 17168441397460994821 14020679 6 17691967060378286329 144659 39 17458891725932486125 14725015 67 17971738983828962811 15406563 190 17531257106471031805 15815584 197 18199729419934767888 17974551 9 16737728487588134947 20764821 26 18191572074200166891 238 59 18052786257485859549 25223398 141 18040991839468389796 35225 105 17701270126817559321 469060 322 17970332927210453111 5081480 168 17560806485650734886 513532 50 18131359630175666591 5252454 2 18335150782000597467 > 729.87 9.63 4.99 2.85 6.48 0.54 -1.69 -2 1.27 -1.9 1.56 -1.04 -1.51 2.57 > 1584.201 > 400.5 > 2 5 10 $$$$