55950783 -OEChem-05092408563D 66 67 0 0 0 0 0 0 0999 V2000 5.4806 0.2344 0.6629 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.3911 2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -3.9485 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 -0.1637 -2.6484 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1468 -2.0309 -2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -2.0205 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9933 1.1966 1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -1.1360 -1.8797 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.5530 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 -2.0569 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 0.1184 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -2.7108 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -0.5836 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 0.0840 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -2.7452 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 1.7262 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -2.0250 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8501 1.0930 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 1.9113 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 1.6252 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -1.9116 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -1.4544 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -1.2274 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.6568 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -0.7704 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 3.8653 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 2.4683 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 0.9334 -3.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 1.8734 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 4.8340 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 4.4223 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -0.4695 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 -2.5389 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -2.2396 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 0.0758 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 1.1808 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -2.6569 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -3.7697 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -0.1115 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -0.4798 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 2.8095 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 1.6138 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 1.2866 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 0.0027 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 2.9403 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 1.4378 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9184 1.9092 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 1.4664 -3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 2.7052 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 -2.3583 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -1.5384 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 3.7913 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -0.3450 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 2.5313 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 1.8247 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6933 1.0937 -3.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5284 1.3294 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4665 -0.1447 -3.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 1.8132 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 2.4859 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 5.8552 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 4.5812 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 4.8447 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 3.7500 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 5.4000 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 4.5387 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 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 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 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 55950783 > 1.2 > 14 108 121 156 142 178 129 182 51 74 179 20 93 120 75 94 73 80 98 91 88 190 90 78 184 52 123 169 140 175 124 87 177 35 125 189 107 64 176 41 30 113 55 10 13 48 133 60 110 116 32 138 164 70 130 181 24 37 36 158 166 62 137 135 46 21 57 28 68 173 102 111 119 106 50 105 144 132 162 186 170 67 109 53 131 86 168 163 160 65 47 127 155 97 83 12 167 82 40 44 180 128 141 103 157 165 172 42 147 104 16 146 139 151 25 153 38 171 33 59 112 187 174 101 115 15 89 72 22 152 154 114 79 85 161 148 159 117 145 56 66 96 81 69 122 49 188 31 77 45 6 150 100 143 126 27 183 34 149 118 99 19 92 134 84 58 136 39 43 185 23 3 29 18 76 4 95 26 7 2 54 5 61 17 1 9 11 71 63 8 > 25 1 -0.33 12 0.3 13 0.3 14 0.57 15 0.54 16 0.3 17 0.09 19 0.3 2 -0.57 21 -0.15 22 -0.15 23 0.13 24 0.1 25 -0.15 29 0.23 3 -0.57 4 -0.52 5 -0.52 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.66 8 0.91 9 0.06 > 13.2 > 10 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 26 30 31 hydrophobe 4 1 26 27 29 hydrophobe 6 17 21 22 23 24 25 rings 6 6 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0355BDBF0000000E > 77.6305 > 50.849 > 10811444 77 18262219080640656205 10928967 22 8070027800303168217 11828042 140 17314764375116248349 11828042 207 18267285570308833485 12422481 6 17385997399134542525 14251764 38 18123193673860241312 14790565 3 18340211902483985627 14950920 106 14634874166819938419 15082195 135 17916852633952717374 15163728 17 17763481891071964084 15183329 4 14620515571442764811 15336146 87 17749959976345187139 19309040 13 17702962455137641973 20715895 44 18343586261458422520 21388113 180 18335693953635265877 23559900 14 18130239202732509238 2838139 119 18268988683664568915 312425 54 13046233740724793845 437795 96 18114168761981816069 5081480 168 17554377727336761380 53794403 172 18339088193380384492 57527585 21 17697028507194324950 6086070 43 18337943519860157346 > 603.39 16.36 5.04 2.5 14.49 4.48 1.78 12.24 4.82 -6.3 -0.29 3.76 0.45 2.87 > 1210.585 > 358.2 > 2 5 10 $$$$