70568598 -OEChem-03192405513D 54 56 0 1 0 0 0 0 0999 V2000 -2.2143 0.0605 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 1.4454 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 4.2532 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 2.6638 -1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 2.3639 0.0941 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4166 1.1041 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 0.7808 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 2.1238 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -0.9399 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -0.5467 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -2.1848 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -0.1855 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 1.7884 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 2.2323 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 3.0894 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 0.5242 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 1.6394 2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 1.6699 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -3.0775 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 1.5614 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 2.0053 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.9567 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -1.1250 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -2.7917 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -4.1802 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -3.6089 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -4.9973 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -4.7116 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 3.0767 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -1.1442 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -1.9508 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -2.7578 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 0.5729 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 1.6888 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 2.4902 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 1.0759 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -0.2456 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 1.9259 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 2.5520 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 1.1257 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.3285 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 2.0897 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 -1.4670 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 -0.2853 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -1.7128 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -0.5742 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 -1.6091 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -1.9098 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -1.9356 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -4.4126 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 4.6990 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 -3.3858 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -5.8557 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -5.3476 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 30 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 2 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 70568598 > 1 > 1 25 43 81 103 30 98 69 55 46 62 97 32 112 48 49 131 45 130 67 72 100 93 89 115 110 73 18 8 113 70 27 58 54 123 59 87 104 51 57 107 12 4 96 52 114 102 106 37 38 31 65 71 34 17 39 108 24 90 122 53 111 28 47 14 33 99 76 60 85 92 88 84 75 78 105 20 127 21 124 16 125 82 11 61 126 56 109 120 80 41 42 86 94 44 128 95 83 35 63 15 79 64 91 119 129 40 121 101 118 13 19 116 36 66 50 2 77 68 29 22 74 26 23 10 7 9 117 3 5 6 > 36 1 -0.28 10 -0.15 11 0.32 13 -0.15 14 -0.15 15 0.66 16 0.28 17 0.18 18 0.08 19 -0.14 2 -0.36 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.65 30 0.15 34 0.15 35 0.15 4 -0.57 41 0.15 42 0.15 49 0.15 5 0.38 50 0.15 51 0.5 52 0.15 53 0.15 54 0.15 6 -0.04 7 -0.18 8 -0.14 9 -0.04 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 12 22 23 hydrophobe 3 3 4 15 anion 5 1 6 7 9 10 rings 6 19 24 25 26 27 28 rings 6 8 13 14 18 20 21 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0434CA9600000001 > 62.0143 > 45.731 > 10483366 6 18265869468424839351 12633257 1 18059585718790988608 12969540 37 17475509950817389065 13122387 1 18340202990659532502 14251757 5 18411145770707552254 14840074 17 18261404325327896960 14866123 147 18342182193046234531 15001296 14 18336259154615449466 15420108 30 17701829791479532969 15439362 3 17326605900277296140 15927050 60 18125997166597524269 16120349 306 18341327812619054010 17627616 140 18193272993009099590 17859628 97 18341620282516551379 17974551 9 17345483767442989185 20764821 26 17979061700841832378 20775530 9 17906166609576711406 24771750 20 17328857699916856469 3027735 51 18268688598731429229 3298306 158 18195800765618432612 340366 18 17611166545281358743 3493558 16 11374874644947072899 4435113 14 17845117137647501238 463206 1 18337394945668178242 5085150 59 18120909773171062746 508706 21 18413110554725693262 5265222 85 18337402565051385676 56633871 153 18051703436144090459 > 552.75 9.51 6.72 1.61 18.12 7.51 -0.28 0.52 -1.82 -4.37 1.13 -0.84 -1.17 0.21 > 1177.973 > 309.5 > 2 5 10 $$$$