55845339 -OEChem-03292404533D 59 61 0 0 0 0 0 0 0999 V2000 -5.3598 0.1599 -0.2015 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -1.4104 2.3028 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -3.0065 -2.9270 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 1.0554 1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 4.1584 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 0.6963 -3.0457 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3038 2.5653 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 2.2234 0.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 1.6295 -2.2848 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4081 1.3062 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 0.6100 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 2.7504 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 0.8043 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 2.8683 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 0.5354 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 2.9688 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -0.8794 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 2.2913 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -1.7932 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -1.2892 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 2.2702 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 1.6687 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -3.8910 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 -2.4393 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 1.6263 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 1.0036 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -1.5248 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 1.0248 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 -2.6128 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -3.1169 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 -4.8076 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 -3.9190 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -3.5266 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 1.3646 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -0.4605 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.0471 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 3.3473 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 3.1961 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 0.3727 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 0.2743 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 2.3930 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 3.9261 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -0.6069 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 2.7570 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 1.6816 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 -4.2857 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 -2.0439 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 -2.4506 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -1.4815 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 -1.9012 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 0.5604 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -3.8281 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9654 -4.4765 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8680 -5.8379 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 -4.8127 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -3.4033 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -3.4595 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -4.9517 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -4.5570 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 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 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 30 1 0 0 0 0 20 29 2 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 33 1 0 0 0 0 30 33 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > 55845339 > 1.2 > 1 136 70 164 146 84 114 48 145 51 133 152 163 59 102 130 115 140 159 122 161 19 170 150 156 117 147 157 17 165 89 121 158 92 69 144 73 166 107 134 83 76 151 109 96 43 62 169 98 90 149 105 168 74 9 54 154 176 172 50 167 175 29 108 141 143 103 25 119 100 55 173 113 131 2 86 171 81 61 63 88 148 5 75 118 106 127 38 112 24 139 128 132 47 94 99 77 21 111 56 32 18 97 87 123 116 78 65 13 72 110 79 95 104 66 71 60 125 93 28 162 4 57 129 36 120 20 68 34 91 64 53 142 33 42 124 58 49 126 26 135 44 45 12 160 153 155 138 101 6 23 80 39 8 174 41 3 27 31 137 14 37 46 40 67 15 10 30 35 11 52 85 16 22 82 7 > 33 1 -0.33 10 0.06 13 0.3 14 0.3 15 0.42 16 0.54 17 0.09 18 0.09 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 25 0.13 26 0.1 27 0.23 28 -0.15 29 0.19 3 -0.19 30 -0.15 33 -0.15 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.57 51 0.15 52 0.15 59 0.15 6 -0.52 7 -0.52 8 -0.66 9 0.91 > 10.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 23 31 32 hydrophobe 4 1 23 24 27 hydrophobe 6 17 19 20 29 30 33 rings 6 18 21 22 25 26 28 rings 6 8 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 035421DB00000001 > 89.5155 > 50.849 > 10556698 54 14202220786940619951 11387372 6 18336273388611516683 117089 54 18343033198014008991 11796584 16 18189039915843298744 11828042 207 12324783782791216063 12422481 6 16701175262251390820 12559416 39 18123726691707860438 12623949 98 18193844962282156989 13383661 66 18118975925808247747 1361 4 18409732906280827179 1361 87 18339647715764644638 13782708 43 18334012813604729835 14143925 63 18120383300655351239 14211702 104 18411422825519577475 14556957 393 14707468305895743159 14848178 5 18268703923069668072 15001296 14 18334853917923781754 15475509 35 17985268727606433385 15530120 55 17241345602409061902 16708801 149 9006515857063235047 17492 89 18342178817734293448 229767 8 18411710893366396451 2748736 6 9006783029935707803 376196 1 9367358028426492113 3862424 121 17914644716537944638 4435113 14 18337680805690946883 484985 159 18266747874920341489 50009960 94 18263342764555370874 613672 6 18199450096393442888 6201320 77 18336554932213121987 6700243 42 17750216132621966429 7970288 3 18340208475279671506 9831232 110 18192993953599676685 > 634.99 17.97 6.19 2.17 9.37 4.64 -1.34 25.78 -0.31 4.05 0.91 0.24 -0.04 4.63 > 1331.014 > 362.3 > 2 5 10 $$$$