66739752 -OEChem-05052407333D 65 67 0 0 0 0 0 0 0999 V2000 2.8547 1.8626 -1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 0.2046 -2.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 3.0323 2.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -0.5960 3.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -0.2589 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 0.9694 1.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 2.3232 -1.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -2.3465 -0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 0.0107 -1.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 0.9009 -3.4573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.6806 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 0.3134 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -2.2417 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -1.8957 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -2.3873 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.2602 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 0.5630 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 2.3177 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 2.8968 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 2.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 3.9952 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 2.8845 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 4.5383 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 3.9828 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -2.4580 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -3.5425 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 1.0146 -2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -1.2288 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -1.4678 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -3.6366 2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 -1.5618 2.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -4.6172 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 -2.6462 3.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -1.4803 -3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.3660 -3.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 1.3710 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -0.0726 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -3.3278 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -1.8860 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -2.1495 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -2.9539 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -1.3275 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -1.5904 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -3.4737 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -2.0796 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -2.1822 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 0.6987 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -0.7551 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 0.4211 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 2.4171 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 1.5144 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 4.4391 2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 5.3928 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 4.4138 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 3.0131 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -3.2079 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 -0.6340 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -4.4748 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -5.1804 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -4.1939 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -5.3313 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -2.7248 4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -2.4795 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 -0.4639 -4.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 0.0814 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 50 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 65 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 49 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 27 1 0 0 0 0 9 28 2 0 0 0 0 10 27 2 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 66739752 > 1.6 > 13 62 149 42 71 181 153 174 182 101 36 34 68 134 142 65 22 18 157 172 173 94 148 118 92 167 38 124 114 70 73 8 12 165 100 139 78 126 54 158 166 95 39 186 102 69 85 29 120 77 25 138 63 147 152 99 115 48 41 121 80 161 26 159 93 107 109 89 11 155 122 183 145 103 154 75 144 61 135 2 113 151 164 137 177 98 55 6 132 112 27 66 30 82 168 185 110 83 140 5 119 35 72 143 97 28 130 128 96 84 123 179 91 170 23 79 169 10 46 67 60 76 24 90 160 4 178 14 125 117 51 59 150 44 16 50 57 33 86 180 133 146 104 176 88 20 111 45 40 31 49 9 1 108 32 127 106 116 162 43 19 56 105 175 17 15 141 52 3 129 47 64 131 37 21 58 156 136 53 163 7 171 87 74 184 81 > 46 1 -0.65 10 -0.62 11 0.3 12 0.3 16 0.3 17 0.78 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.1 26 -0.14 27 0.72 28 0.41 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.14 33 -0.15 34 -0.15 35 0.16 4 -0.53 49 0.37 5 -0.66 50 0.5 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 57 0.15 58 0.15 6 -0.73 62 0.15 63 0.15 64 0.15 65 0.45 7 -0.6 8 -0.6 9 -0.62 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 donor 1 8 donor 3 1 2 17 anion 4 11 13 14 15 hydrophobe 4 7 9 10 27 cation 6 19 20 21 22 23 24 rings 6 25 26 29 30 31 33 rings 6 9 10 27 28 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 112 > 03FA5E280000000D > 127.0436 > 60.896 > 107951 10 17761233023835232009 12156800 1 17038734119454926947 12202916 173 17261250181517470320 14114207 22 14111948472401037582 15264996 19 18047501957521664513 19319366 153 17689998938278532289 20600515 1 13200397605937395823 20764821 26 18411416206937758666 35225 105 17908180639752600127 57527306 92 16104728416380504595 57527452 28 16740524584085356705 6287921 2 16898237801987705322 > 666.92 6.8 6.31 4.05 9.44 0.42 1.26 -1.1 2.91 -3.97 -4.64 -3.23 2.08 0.49 > 1419.035 > 367.6 > 2 5 10 $$$$