23724712 -OEChem-03282411583D 49 49 0 1 0 0 0 0 0999 V2000 1.3560 2.4829 -1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7558 -1.3994 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0309 0.7510 -0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 1.3188 0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6451 0.8321 0.9518 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1205 0.2774 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 0.8513 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 2.0534 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.6715 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 1.5642 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.2080 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 2.2400 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 0.3563 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -0.6465 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -1.0199 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.0129 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 -1.6596 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -1.0481 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -2.1057 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 -0.4419 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -3.5139 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 2.0774 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 1.1741 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -0.2457 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -0.4768 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 1.2887 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 1.6446 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -1.1859 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 -1.0460 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 1.5447 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.0007 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -0.6776 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 2.8180 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 0.8049 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 1.1748 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -1.1217 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -1.4424 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 -0.7515 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 0.7437 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 0.5158 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2479 -1.7828 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4462 -1.5675 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 -1.8920 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 -2.0981 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 -1.4114 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -3.5624 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -3.8384 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -4.2280 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6440 -1.0140 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 20 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 23724712 > 1 > 1 161 208 49 246 138 135 142 321 145 280 108 218 105 39 344 216 110 162 126 198 14 235 71 267 15 304 206 159 249 97 69 116 331 48 240 111 54 103 13 273 311 89 183 113 238 187 307 3 310 171 51 153 23 308 47 244 79 104 45 62 320 255 282 26 124 31 59 212 200 66 202 287 19 227 70 191 67 339 250 188 130 286 293 220 289 5 201 151 63 76 152 6 189 290 341 343 94 292 258 4 109 333 337 27 93 210 154 190 30 28 297 242 165 264 81 137 234 7 139 318 322 55 88 328 102 21 334 269 233 330 237 84 181 122 248 281 174 8 72 296 283 120 279 57 226 52 118 127 77 9 134 268 68 299 325 86 323 241 265 173 146 53 149 259 184 106 91 209 263 44 43 291 61 117 303 335 313 12 175 144 166 158 64 176 338 245 170 24 96 73 301 18 164 17 131 257 121 272 155 274 150 136 35 119 11 262 169 172 133 213 319 157 306 214 324 34 168 185 32 195 230 107 2 147 56 82 204 143 194 288 222 300 224 100 75 284 223 342 92 271 177 251 125 42 167 74 85 295 270 37 229 305 29 99 317 236 186 252 314 302 128 329 285 346 294 25 101 58 193 277 40 148 312 315 50 22 114 80 41 199 129 316 196 275 178 98 340 87 192 211 205 95 261 160 90 345 179 256 16 46 112 123 33 336 65 225 254 20 132 215 276 78 239 228 332 163 36 141 231 327 309 203 10 217 243 219 115 326 38 266 197 247 278 83 298 140 182 221 232 156 253 207 180 260 60 > 19 1 -0.57 10 -0.29 12 -0.14 15 -0.29 17 -0.29 18 0.06 19 0.14 2 -0.65 20 0.66 3 -0.57 30 0.15 33 0.15 38 0.15 4 0.06 43 0.15 49 0.5 5 0.14 8 0.49 9 0.14 > 11.4 > 6 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion 5 4 5 8 10 12 rings > 21 > 2 > 0 > 1 > 0 > 0 > 1 > 10 > 016A02A800000001 > 21.7382 > 30.504 > 10 15 14117511064781595755 10066227 49 18342739598935439423 10316853 100 18411703171157681638 10638233 991 12035446125773812175 11719270 70 17846781806330276215 125118 31 8646502816731330543 13533116 47 18202563986284598698 14216079 64 18341048532291477099 14251757 52 11674878896726014727 14675020 138 15052020043650289535 14933364 13 17749385993085018825 15183329 4 18335143085656404745 1768 124 17917707989738895190 20165401 70 18060134314906392975 20397935 70 17632298952255744702 20645477 70 18335139800296359224 21150785 3 14273458068052174083 21315759 40 18060421344166320875 21315763 28 18334572474119455225 221357 26 17821723940127042069 22224240 67 12031781470344531337 23081809 10 18131080346344414337 28498 318 18342172242292090683 29717793 49 18335420179365598713 3004659 81 18335136492369746770 328311 84 18040719178080874131 4073 2 17096370708198896401 4340502 62 11671779364757172164 46194498 28 18113337518548311340 59682541 52 18260838098425354590 59755656 215 17967530147512120667 6438161 24 18333724702708647930 9831232 110 18409448055518162583 > 414.56 23.01 2.79 1.07 57.58 1.01 -0.09 13.92 -2.74 -6.21 -1.39 -1.51 0 0.5 > 814.052 > 247.4 > 2 5 10 $$$$