16326480 -OEChem-05112417323D 47 48 0 1 0 0 0 0 0999 V2000 3.7281 -0.8531 2.1662 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 2.9095 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -4.0018 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 1.7817 0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 1.9471 -1.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 1.4492 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1244 2.4160 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.0112 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 0.9588 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 3.2011 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -0.4820 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -0.8816 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 1.6216 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 2.2380 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.2712 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -1.8230 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -2.2226 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -2.6933 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 0.2718 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -1.0184 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 0.4922 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -1.7351 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -4.8359 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 1.6043 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 3.4030 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 2.5535 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 1.4790 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 1.0613 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 1.2477 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -0.1017 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 3.8390 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 3.4239 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 3.5169 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 0.1814 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.5294 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.3533 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 0.7307 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 0.8594 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 2.1842 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -2.1842 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -2.8433 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -1.4109 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.3770 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -2.7346 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -4.9131 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -4.5126 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -5.8417 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 17 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 16326480 > 1 > 1 125 69 183 157 108 18 247 146 144 169 140 41 246 44 201 97 134 166 240 115 61 202 194 204 167 137 72 235 225 39 123 171 95 199 188 210 129 52 184 128 49 154 62 234 106 251 209 121 75 34 149 138 48 55 47 9 233 91 203 111 28 66 63 155 165 177 142 161 253 120 248 221 74 89 249 80 168 110 16 13 173 130 196 187 179 43 256 227 31 83 99 116 192 243 88 135 15 189 150 230 228 180 170 45 242 59 229 197 147 86 175 200 77 104 96 3 156 17 57 213 151 5 67 38 186 20 113 73 159 70 101 54 90 109 252 206 56 58 4 27 178 153 211 132 222 114 237 164 198 21 223 245 254 119 255 122 36 107 46 239 19 176 79 84 250 224 112 193 33 205 40 65 208 172 181 152 258 98 26 218 87 148 51 32 185 136 127 174 50 22 53 133 236 82 81 160 10 14 60 102 232 238 42 76 117 195 257 94 6 145 212 103 118 162 191 71 182 68 11 131 93 35 214 29 190 141 143 220 126 92 231 7 158 12 2 78 30 64 105 25 24 8 244 124 226 219 216 85 215 241 23 139 100 207 217 37 163 > 31 1 -0.08 10 0.27 11 -0.15 12 -0.15 13 0.06 14 0.57 15 0.18 16 -0.15 17 -0.15 18 0.08 19 -0.18 2 -0.57 20 -0.15 21 -0.11 22 -0.11 23 0.28 27 0.37 3 -0.36 34 0.15 35 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 0.41 7 0.3 8 -0.14 9 0.27 > 9 > 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 1 19 20 21 22 rings 6 8 11 12 16 17 18 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00F91F5000000001 > 57.9505 > 30.446 > 12156800 1 14356579007975590130 12173636 292 18342450426865312943 12422481 6 17397533221877732824 12553582 1 17978236289362531326 12592029 89 18266476308317040745 12633257 1 18197754666938577544 12788726 201 18196379327957582607 12839892 36 18338809927213164649 14178342 30 18120935263765502272 14363568 33 17548702881053339210 14468879 13 15769478868390971176 15403338 16 16518205467795585691 15664445 248 16973077173476092155 19026451 147 17402315470821171862 19930381 70 18122350068847181399 20028762 73 18272938241522884719 20905425 154 17835241525447306310 23557571 272 17988643064235504362 23558518 356 17831031477981724724 23728640 28 18411144657672420073 238 59 16888913935073655270 463206 1 17112407278342698878 539174 4 17049663118753217624 6287921 2 17836933295906501955 6438718 38 18273208724987000118 7064713 232 18269264665003730720 > 455.48 7.28 4.95 1.59 2.3 4.72 -0.14 -3.36 -2.56 -3.25 1.23 1.03 -0.01 -2.25 > 930.143 > 267.1 > 2 5 10 $$$$