6426665 -OEChem-05092403523D 42 42 0 1 0 0 0 0 0999 V2000 0.1242 -0.5984 0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -1.7101 1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 2.4391 -0.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 1.9151 1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -0.2302 -0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6383 -0.6911 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.3018 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 -0.2607 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -0.8392 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 -0.7083 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 2.0932 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3146 -0.2621 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -1.0901 0.8058 C 1 0 0 0 0 0 0 0 0 0 0 0 2.4618 -0.7721 0.1231 C 1 0 0 0 0 0 0 0 0 0 0 0 2.8465 0.5470 -0.1174 C 1 0 0 0 0 0 0 0 0 0 0 0 3.2851 -1.8233 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.8148 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -1.5554 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -0.2366 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.6666 0.2914 C 1 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -0.6414 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -1.7868 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -0.3213 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 1.6703 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 1.5331 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 -0.6650 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 0.8306 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.4275 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -1.9244 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -0.3115 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -1.8016 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 1.8157 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 1.9521 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 3.1624 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3518 0.8295 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2082 -0.6695 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 -0.6096 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -2.8556 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 1.8373 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -2.3738 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -0.0282 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 3.1884 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M ISO 4 13 13 14 13 15 13 20 13 M END > 6426665 > 0.8 > 1 179 206 247 28 204 152 321 178 173 289 292 140 243 70 91 242 82 275 68 89 253 333 142 257 338 77 240 281 255 180 174 99 278 50 198 277 87 112 245 303 256 233 311 54 9 60 258 214 224 115 236 326 330 134 67 5 268 335 315 13 331 105 222 63 186 211 164 102 285 189 232 158 35 104 79 304 122 325 280 295 310 118 107 312 162 309 274 161 337 262 314 241 156 230 329 80 150 127 200 146 307 168 144 36 132 205 119 190 284 305 120 124 31 16 143 239 267 149 266 218 340 113 339 271 220 148 217 62 293 133 244 261 249 320 229 94 248 84 123 327 334 98 167 39 207 86 37 95 81 18 235 27 197 48 332 212 170 55 297 300 301 23 30 141 153 184 106 42 251 183 121 175 6 226 52 43 130 47 74 4 172 287 279 254 22 114 109 192 191 171 147 237 2 265 160 259 264 100 322 59 215 231 319 165 24 41 163 137 269 44 126 228 32 273 193 238 34 223 246 159 110 29 139 3 157 208 93 57 252 270 138 323 11 125 324 21 20 108 17 299 341 45 8 83 14 166 225 65 294 71 234 203 318 316 10 73 61 282 92 313 7 291 185 78 298 151 227 58 296 145 250 283 25 202 263 135 38 66 15 88 209 56 155 26 187 169 75 136 182 131 33 154 90 12 290 96 53 76 286 194 49 19 116 103 72 336 117 210 46 111 302 213 196 308 85 64 69 188 128 129 276 272 195 177 199 51 40 317 328 176 97 201 260 181 101 216 221 306 219 288 > 18 1 -0.43 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 9 0.28 > 9 > 8 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 5 6 7 8 10 hydrophobe 6 14 15 16 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 4 > 1 > 1 > 0062102900000001 > 45.8891 > 40.656 > 10366900 7 17821452335427815289 10498660 4 17603861165691486252 12011746 2 18113623386659302567 12633257 1 12895059713372852137 12730499 353 17967820452772916795 13533116 47 18130787897388729645 13675066 3 11167939169546277647 14528608 73 18259699017522538127 14931854 50 18335148565871027550 1813 80 14548745014216379450 18222031 100 17917416649949668687 19784866 140 18413388726871948643 200 152 18272651242816869109 221357 26 18411139116974814749 2215653 11 18408318904763551895 22224240 67 9223223019255160070 22289505 5 18407757023613376556 23557571 272 17275111587428384305 23559900 14 18335700585312080019 2871803 45 18260547822670419925 29717793 49 17989209239751387655 300161 21 11819273378235693323 3060560 45 18413388743973300942 4340502 62 7925911491535954085 465052 167 17775288296158969903 > 388.11 13.29 2.11 1.18 21.39 1 -0.24 -3.89 6.15 -1.46 -0.35 -0.34 -0.07 -0.13 > 782.631 > 227.2 > 2 5 10 $$$$