9872955 -OEChem-04252401343D 79 82 0 1 0 0 0 0 0999 V2000 3.5737 5.5927 0.7027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 5.5345 -2.5208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 0.8081 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0541 0.7931 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -3.9925 1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.6279 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1376 0.9939 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -1.7159 1.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 2.6713 0.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 0.5012 0.7401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9984 0.0301 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 1.1049 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 1.3355 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.7815 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -0.5804 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 0.8395 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 0.2845 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 0.5188 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 1.7886 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.3360 2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -0.3083 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 0.7650 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -0.9761 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 1.3124 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -3.0591 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 2.9804 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 1.7639 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 -3.3576 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 4.1475 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 2.9309 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 4.1227 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -3.3599 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -2.9913 -2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -3.7308 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -2.9936 -2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -3.7332 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -3.3648 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -2.5988 -3.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -4.1305 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -0.8805 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.2424 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 2.0588 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 1.3069 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 1.1577 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 2.4199 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 1.8314 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 0.2013 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.1693 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -0.8803 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 1.4240 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 -0.1987 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -0.7973 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 0.4583 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -2.2054 3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -0.9075 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -0.7416 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.0676 4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 0.0207 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 1.7600 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0023 0.7084 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -1.6158 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5776 -1.3268 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3206 -1.2316 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 3.0268 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.8491 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -2.7083 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -4.3690 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 2.8935 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 3.1089 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 3.2890 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -2.6999 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -4.0441 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -3.3647 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -3.1545 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -2.8122 -4.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 -1.5280 -3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -3.6372 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -3.8403 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -5.2140 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 24 1 0 0 0 0 9 69 1 0 0 0 0 9 70 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 30 2 0 0 0 0 27 65 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END > 9872955 > 1.6 > 15 11 82 44 47 74 110 84 101 35 55 20 93 46 48 25 98 24 68 40 54 50 60 70 76 34 95 91 111 22 92 104 102 73 89 69 28 83 108 52 61 19 67 105 56 96 30 51 59 18 81 31 106 37 41 38 23 10 58 99 4 16 107 21 109 63 2 87 27 88 77 80 12 85 43 7 13 100 33 62 17 75 57 66 90 94 14 29 45 65 6 79 64 49 97 5 26 53 3 8 39 72 1 78 32 86 42 9 103 71 36 > 44 1 -0.18 10 0.42 12 0.27 13 0.27 14 0.27 15 0.3 16 0.27 17 0.27 18 0.33 19 -0.14 2 -0.18 20 0.3 21 0.28 24 0.57 25 0.57 26 -0.15 27 -0.15 28 0.2 29 0.18 3 -0.56 30 -0.15 31 0.18 32 -0.14 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.14 39 0.14 4 -0.57 5 -0.57 6 -0.81 64 0.15 65 0.15 68 0.15 69 0.37 7 -0.81 70 0.37 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.8 > 11.4 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 3 18 22 23 hydrophobe 6 19 26 27 29 30 31 rings 6 3 8 10 15 20 21 rings 6 32 33 34 35 36 37 rings 6 6 7 13 14 16 17 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0096A63B0000000F > 116.7681 > 55.823 > 10554248 39 18338789036782861509 12539747 72 17271432819196740272 12788726 201 17623274383720729239 14004853 49 18050292766787675176 14114206 34 17115781675090562190 14918310 93 18268149765172336348 15324884 4 17260140487450781018 15392192 104 18198085719455911691 15420108 30 18119793962644188640 16067690 210 16754106151428655428 18365409 1 18057595659217462398 19311894 1 16609977786778308430 1979834 28 17702377352059354099 20764821 26 17192310905546108579 21304303 282 17690553513642085032 23559900 14 18411421670399591593 338550 245 18271233967754682339 394071 54 17558551297572453235 513532 50 14707791522916421406 53794403 172 18409456898871213807 > 768.81 11.85 7.78 2.86 23.64 0.61 1.16 13.42 -2.92 -9.43 2.98 -1.63 -0.91 -4.02 > 1609.196 > 437.2 > 2 5 10 $$$$