3085652 -OEChem-03282407023D 36 36 0 1 0 0 0 0 0999 V2000 -0.6351 1.0453 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 0.9735 -2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -2.8590 0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -1.8668 -1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 0.2037 1.0451 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9636 1.4352 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -1.1168 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 0.4104 2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 1.3046 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -1.1285 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 0.9006 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 0.6338 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.6625 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 1.7206 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -0.8821 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 1.5011 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 0.1998 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -1.8130 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 0.0842 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 2.2867 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 1.6900 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -1.9434 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -1.3346 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 1.2519 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 0.6379 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -0.4755 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.5043 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 2.2482 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 -2.0842 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -0.3373 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5134 -1.0225 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 2.7365 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.8837 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 2.3434 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 0.0292 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 -3.6290 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 3085652 > 0.8 > 1 39 216 257 198 230 251 144 113 240 47 88 248 234 114 108 117 227 48 124 66 131 23 103 138 102 217 72 238 204 154 132 157 13 111 237 244 53 106 115 196 164 98 220 236 232 101 75 27 210 78 211 33 200 147 85 199 110 162 34 32 9 29 163 119 22 219 54 76 89 225 5 116 170 180 65 177 153 193 130 175 37 35 254 231 62 118 73 28 94 165 139 209 99 205 182 19 250 31 142 135 252 127 63 226 120 93 149 159 172 241 161 235 4 50 184 17 14 202 25 83 243 137 152 221 109 30 129 70 104 68 155 245 222 79 197 12 212 67 74 223 2 151 90 255 7 11 24 125 191 59 246 207 40 82 81 133 128 190 69 26 6 195 44 208 174 46 178 183 150 136 185 61 206 80 213 189 95 215 38 156 36 126 51 57 112 45 55 87 96 146 49 43 100 18 20 148 41 134 194 3 186 160 214 84 218 179 77 121 242 10 86 239 253 15 141 168 229 52 143 16 21 8 188 187 192 201 145 91 64 203 56 228 123 105 173 256 60 166 97 58 171 42 71 107 169 92 247 233 167 176 122 140 181 249 158 224 > 18 1 -0.43 11 0.63 12 0.09 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 2 -0.57 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.57 9 0.28 > 7 > 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 18 anion 6 12 13 14 15 16 17 rings > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 002F155400000001 > 47.0025 > 35.58 > 10366900 7 18340208587012098737 10447042 23 18268977843362325439 10498660 4 13542459822461534377 10610426 29 14129046024542521844 11370993 70 18412537713319780883 11471102 22 18339072675615512620 12363563 72 16732990829549647009 12390115 104 17765426935695447104 12400797 245 17894624855604498158 12553582 1 18188227471613809405 12633257 1 18341048497852247763 13464514 151 10807923895335611286 13583140 156 17988346123113579545 13693222 15 18408882958101782593 14178342 30 18261679164543699001 14289901 80 18341611499445853993 14341114 328 17775010119490256825 14787075 74 17844236548158760617 15375358 24 18187074036655697461 17834072 14 17385996295696958821 20261772 1 18341325707900325534 20645477 70 17749668601479207301 21503847 285 17274554147860274080 21673915 165 18340199795124444227 21756936 100 17773305954251979464 21864079 5 14979949264052447025 231179 274 13542466436210048849 23557571 272 17313938606953680933 24859131 72 18260256464957981075 25 1 11527952278544645076 251288 83 18410011056672879302 2838139 119 14979088420126786480 3797600 57 17489586809234929635 5281201 14 9295279565004706001 549884 4 10303813150990769703 633830 44 17632581565035006060 81228 2 17315073260267948205 9882013 296 18130784594500466979 > 346.95 8.2 2.21 1.56 5.82 1.11 -0.13 -0.27 4.06 -0.76 -0.19 0.58 -0.27 -0.17 > 710.234 > 200.3 > 2 5 10 $$$$