57345713 -OEChem-03282419263D 70 73 0 1 0 0 0 0 0999 V2000 -2.4516 -4.3317 -3.0054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 0.6328 0.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 0.9565 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 2.5547 -2.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.9823 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -1.3470 1.6631 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1357 2.2272 -0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 2.8766 1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -1.8054 0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0185 -0.5349 0.8075 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0181 -1.7641 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -0.4918 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -3.0757 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -1.7031 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 0.3512 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 1.2367 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.1155 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -0.7009 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -1.0332 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -1.7969 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.6865 2.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 2.0306 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 1.7847 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -1.7040 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.6835 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 2.5599 -2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -2.4646 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 -1.8733 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 2.4697 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -3.3946 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -2.8033 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -3.5640 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 2.6093 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 2.2972 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 3.0547 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 2.4466 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 3.1701 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -1.8702 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.5156 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -2.7742 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 -1.3668 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 0.5310 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -0.8256 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.2753 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.9522 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -3.0359 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -2.7209 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.1538 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 0.0382 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 -0.0479 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.9080 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 -1.6505 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 -0.8428 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -2.1830 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4866 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -0.8010 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 -2.3912 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -2.1911 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 1.7109 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 3.3366 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 3.0833 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.9804 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -2.3146 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -1.2870 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 -2.9348 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -4.2847 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 1.9402 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 3.3395 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 2.2139 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 3.5191 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 29 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 7 62 1 0 0 0 0 8 36 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 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 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 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 21 58 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 57345713 > 1 > 1 23 84 101 55 36 12 80 88 37 70 19 96 66 74 89 2 32 26 6 39 75 76 81 15 97 8 100 22 44 98 60 54 34 29 91 87 95 25 90 33 64 52 51 27 42 62 5 4 79 56 58 14 24 10 40 78 50 41 57 30 99 49 82 93 31 53 71 85 77 48 45 17 7 11 65 73 20 9 92 35 83 69 47 72 94 86 28 67 43 21 38 46 16 68 61 18 102 3 13 63 59 > 45 1 -0.18 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.36 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 8 -0.62 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 8 33 34 35 36 37 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06B100000001 > 131.7126 > 50.747 > 10190206 1 17464286042417697428 10622 236 18335132150258400943 11115154 58 18126549336610605831 11513181 2 18338250305749024598 11578080 2 17988066877129716952 12156800 1 18196960840733277911 12422481 6 18189620436718548048 12788726 201 18125176054443737885 13140716 1 18187378597245492368 13911987 19 16888102473600834764 14068700 675 18268702981922814222 15297060 5 17988077769799587137 15361156 5 18188506683395884734 15444296 7 18335991883005766033 15484559 13 16888318609909841957 20737093 15 17976789071576421309 20764821 26 18041008323236068542 244849 19 17132113529215636432 25147074 1 18261120681551340548 3380486 77 16952500684955984128 3388396 114 17975983381400019508 469060 322 16950285083743568071 5080951 261 18194091085388614778 563151 248 18339930298652935241 6287921 2 17622740713234493689 6700243 42 17486521422588634423 7471813 234 18263916795286401830 > 725.78 11.79 5.62 2.56 9.02 0.77 0.3 4.03 -1.44 -7.53 2.34 -0.42 0.22 -5.23 > 1544.561 > 402.7 > 2 5 10 $$$$