70029078 -OEChem-04232405483D 76 80 0 1 0 0 0 0 0999 V2000 3.7318 0.0796 -4.5712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -0.5469 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -0.7226 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 -1.0170 1.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3856 -0.7570 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4455 1.3164 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -3.6723 1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 2.4778 0.1514 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2014 -0.8246 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 0.6689 0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0674 1.8177 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 3.9980 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 3.8661 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 0.3543 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0797 -0.6516 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -0.4283 0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1556 0.1753 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 -0.9772 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -0.5101 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0403 -1.6389 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 1.8870 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 0.4806 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 -0.4456 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 5.4668 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 3.1539 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 3.4840 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -1.8282 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 2.6867 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -0.0548 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3486 0.0993 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -2.0796 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 2.1392 -3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 0.7664 -3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -2.8734 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -3.3687 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -4.1661 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -4.4158 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 -1.4402 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -2.4994 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.9560 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.5715 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 1.4658 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 4.5407 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 4.2666 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.2822 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -0.2220 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3251 -1.5811 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 0.0341 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 1.1687 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6234 0.3370 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0334 -1.6361 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2594 -0.0561 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 0.1236 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 -1.4585 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 -2.6172 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.8074 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 5.5732 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 5.8707 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 6.0899 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 3.4009 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 3.3404 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 2.0798 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 4.0028 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 3.6938 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 2.4013 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 3.7653 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.1281 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 2.8008 -3.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -2.7063 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -4.9780 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -5.4236 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2274 -0.2837 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -0.5616 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 -1.8121 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -2.1411 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 -2.7866 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 23 2 0 0 0 0 4 31 1 0 0 0 0 4 38 1 0 0 0 0 5 30 1 0 0 0 0 5 72 1 0 0 0 0 6 30 2 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 16 48 1 0 0 0 0 17 19 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 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 28 66 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 70029078 > 1.2 > 1 105 74 52 94 27 83 44 36 26 79 69 77 109 63 45 90 106 9 66 67 81 55 84 35 17 110 80 88 89 40 28 70 15 41 75 97 98 57 24 103 34 76 23 47 32 22 39 58 92 71 38 2 107 64 87 53 65 11 82 68 7 42 73 78 100 95 12 49 91 101 43 30 102 54 85 72 18 56 60 86 108 46 99 93 16 3 61 33 104 48 50 20 14 31 37 96 5 6 62 29 21 10 25 19 8 4 51 59 13 > 40 1 -0.18 10 0.28 11 0.37 13 0.37 14 0.06 15 0.06 16 0.57 19 0.3 2 -0.56 20 0.3 21 0.1 22 -0.14 23 0.57 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 0.08 32 -0.15 33 0.18 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 5 -0.65 6 -0.57 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.5 8 -0.84 9 -0.66 > 10 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 5 6 30 anion 4 12 24 25 26 hydrophobe 6 21 22 28 29 32 33 rings 6 27 31 34 35 36 37 rings 6 4 7 31 35 38 39 rings 6 9 15 17 18 19 20 rings 7 2 8 10 11 16 21 22 rings > 39 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 042C8F1600000001 > 136.0415 > 71.162 > 10169797 241 18272650143390462957 10305334 12 17838323444399392176 10721379 63 18343308088815949681 11093857 5 17831028188400772755 11607047 191 17772180071409306224 11763715 3 18054244132959090634 131258 43 18125176935482337558 133893 2 16809305647285588374 13636023 51 17386019398384540543 14068700 675 18118126870903239710 14955137 171 18411418402098953170 15183329 4 18130799941315388485 15927050 60 17909259527617405090 21716022 299 18118427076068837950 23559900 14 17676486172559972755 3552219 110 18188767237924701610 376196 1 17269474623199507960 44280117 145 17477500703405840310 46194498 28 17458347420632511647 513532 50 18059865020630298580 6695519 79 17764336189842241155 9962374 69 18410281528935875611 > 759.29 17.15 5.96 2.92 59.16 2.36 3.35 -6.28 -2.78 -12.49 -3.5 -5.92 1.46 -1.67 > 1618.972 > 419.5 > 2 5 10 $$$$