69872790 -OEChem-04262411033D 80 84 0 1 0 0 0 0 0999 V2000 -5.6774 -4.7929 0.7908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 1.2034 1.8192 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 0.1879 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -4.3914 0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -0.3439 -1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -0.6807 -4.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -1.9652 -2.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 0.2630 -0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.4798 0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 0.1034 -0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 2.9563 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 1.4979 0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8801 0.4309 -0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6280 3.8848 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 3.3441 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 5.3536 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 4.8137 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 5.7330 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 0.8881 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -0.8967 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.5790 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 -0.1429 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9861 -0.9403 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -2.0610 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -3.2692 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 -2.1484 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -3.3129 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 0.0204 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -0.0499 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 0.0532 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -0.0200 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -0.2765 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -0.2599 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 0.3563 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 -4.6858 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 0.0615 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -0.4263 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -0.3470 2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4096 -0.1072 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 0.3174 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 -0.8873 -2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1576 -0.5221 3.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7325 3.1082 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 1.3265 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 3.7493 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 3.6442 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 2.7626 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 3.2581 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 5.5463 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 5.9884 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 5.0732 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 4.9744 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 6.7714 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 5.6790 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 1.1133 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 1.8042 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -0.3805 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 0.2501 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -1.0739 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -2.0690 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.7691 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -2.2418 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -0.5998 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4116 -0.2593 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5823 1.0468 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 -0.4441 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 1.1447 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.7667 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -5.6446 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -4.7649 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -3.9145 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 -0.6155 3.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 -0.0527 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 -0.4616 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 1.3114 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 0.3129 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -0.2340 4.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 0.1068 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -1.5679 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -1.4946 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 28 2 0 0 0 0 6 41 1 0 0 0 0 6 80 1 0 0 0 0 7 41 2 0 0 0 0 8 13 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 61 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 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 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 36 2 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 37 2 0 0 0 0 34 41 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 39 2 0 0 0 0 38 42 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > 69872790 > 1.2 > 2 78 29 92 109 115 86 125 110 96 129 80 138 93 103 67 31 102 108 58 61 119 133 72 83 97 135 91 114 63 74 126 89 20 26 130 75 54 87 122 69 39 27 123 100 62 101 112 73 17 55 118 37 98 24 88 127 70 137 53 43 15 49 84 107 68 81 117 131 139 60 85 99 124 76 30 104 11 77 3 71 65 136 66 56 128 6 35 134 9 116 4 95 111 41 106 46 51 32 5 28 52 90 38 132 12 82 7 105 59 23 120 21 40 1 25 50 64 22 45 42 8 121 18 48 16 44 19 113 79 57 36 13 14 94 10 34 33 47 > 40 1 -0.18 10 0.05 12 0.23 13 0.39 2 -0.37 20 -0.14 21 0.65 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.18 28 0.71 29 -0.24 3 -0.36 30 0.28 31 -0.15 32 -0.15 34 0.32 35 0.28 36 -0.14 37 -0.15 38 -0.14 39 -0.15 4 -0.36 40 0.14 41 0.66 42 0.14 5 -0.57 6 -0.65 60 0.15 61 0.37 62 0.15 66 0.15 7 -0.57 72 0.15 73 0.15 8 -0.7 80 0.5 9 -0.49 > 11.8 > 14 1 10 cation 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 41 anion 5 10 29 31 32 33 rings 5 2 8 12 13 21 rings 6 11 14 15 16 17 18 rings 6 20 23 24 25 26 27 rings 6 31 33 36 37 38 39 rings > 42 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 042A2C9600000002 > 135.7523 > 71.198 > 10930396 42 18059840788672467851 10974685 15 18339940207628173790 12166972 35 17312817200052193148 12440610 7 18126851490794401052 12788726 201 18334019384799087729 14068700 675 18261107538581805369 14068700 686 18272663324480992630 14394314 77 18408318909085010171 14856354 85 18411421730587376583 15320294 125 17968641779427427218 15328829 1 17676199156959178610 15361156 5 18131069380781262957 16067689 68 18044914811647988450 16114785 44 18198903609614325897 17686467 74 18339069510826457632 19315092 285 17896322591715499980 21033650 10 18192454999444266168 21639891 77 18262793090682671879 21796203 349 17900010358595577739 21814621 53 18059283251026939898 249057 25 17894916209486531452 3383291 50 18200877404701018471 3418910 222 18337391668925662096 3504750 166 18043234761716342010 4394409 98 18187355494705889941 44249763 50 18058156242444138512 508706 21 18271248214124156860 6700243 42 18056231096119569004 9555976 147 18263631893405765968 9961470 85 17979632334217049906 > 825.77 19.37 6.16 2.64 30.81 4.45 -1.87 -9.3 5.33 -16.13 2.78 5.57 -0.72 0.22 > 1765.316 > 464 > 2 5 10 $$$$