645727 -OEChem-03292406163D 40 42 0 0 0 0 0 0 0999 V2000 -0.2778 1.4958 0.2588 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7987 -1.7746 -0.2642 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 -0.9149 0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 2.3390 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 0.7160 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -1.4219 -0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 -0.9085 -0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 -0.4332 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 2.0177 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -0.5684 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 0.3457 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -0.8668 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 2.8205 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -0.4227 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 0.3939 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -1.1335 2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -0.6438 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 1.1154 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 0.3629 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -1.0028 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 1.0065 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -1.7250 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 0.2842 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 -1.0815 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 2.5569 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 1.8792 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 2.3059 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 3.7960 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 2.9899 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -0.1864 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 -0.0320 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -0.3951 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -0.2297 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -1.9174 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -1.4626 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -0.6443 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.5464 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 2.0693 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -2.7884 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6555 0.7846 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M END > 645727 > 0.8 > 1 338 30 315 146 114 288 312 215 378 230 154 38 387 274 206 342 229 343 2 211 377 373 55 380 286 327 250 15 13 379 376 253 285 261 282 130 196 337 214 325 350 92 391 335 147 283 182 11 341 127 262 298 151 257 88 169 156 284 216 248 386 93 245 397 382 136 276 149 12 366 80 393 232 328 329 99 339 221 287 132 201 133 268 179 54 289 249 363 32 144 270 53 403 295 281 105 406 118 271 65 73 394 334 192 155 272 174 52 138 20 234 303 398 402 368 124 410 227 345 255 265 191 128 161 157 100 351 217 226 277 372 297 332 307 219 41 374 218 223 256 203 357 108 187 89 404 224 110 300 316 159 405 305 175 139 120 236 306 34 71 117 317 66 177 258 381 184 384 269 204 170 42 220 296 200 85 389 137 291 235 400 251 243 321 383 36 183 304 76 168 56 292 349 166 344 409 145 152 160 352 46 189 364 140 401 399 37 123 411 119 172 7 385 301 59 141 318 190 347 208 238 67 246 5 365 125 362 24 75 239 348 252 96 390 346 333 102 4 202 260 225 275 241 164 116 185 188 228 237 129 408 171 199 407 84 9 87 278 322 122 97 263 58 358 101 323 176 222 313 396 355 115 113 70 240 273 14 60 371 209 134 62 395 72 361 205 10 308 86 314 167 231 340 186 79 74 244 104 324 18 23 26 16 354 280 57 40 47 142 91 28 8 106 83 6 27 359 131 158 50 331 61 375 22 254 173 388 19 126 309 266 162 48 319 69 267 198 29 44 25 153 178 77 353 81 135 111 3 233 197 212 259 103 112 180 78 367 330 121 310 90 369 299 356 264 247 45 302 210 181 193 109 39 279 82 21 143 17 213 64 311 163 242 165 294 320 33 326 94 43 370 150 107 392 336 68 63 195 31 51 290 360 49 194 35 148 207 98 293 95 > 28 1 -0.29 11 0.24 12 -0.04 14 -0.15 15 0.29 16 0.18 17 -0.01 18 0.42 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.28 30 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.05 6 -0.34 7 -0.34 8 0.19 9 0.26 > 6 > 7 1 3 acceptor 1 4 acceptor 3 5 6 8 cation 3 5 7 11 cation 5 3 10 12 14 17 rings 5 5 6 7 8 11 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009DA5F00000001 > 41.4435 > 38.106 > 10 15 17917981794346574610 10299344 5 18260270741766974039 11315181 36 18202005426362883713 11524674 6 16630526241820069111 11646440 116 17131833166107993810 11719270 70 18201999919313159015 11963148 33 18411695461480596886 12166972 35 18113339730019183973 12516196 113 17917992767602835369 12596602 18 14836397051905726007 12616971 3 18060131081095880765 13288520 33 18342177765825839605 13668630 136 18272093781362368358 13862211 1 18409168779811957834 1420 363 17775848999343243990 14251764 18 18259985977072005474 14347332 77 18260543390433358917 15183329 4 18186802478510787395 15348495 7 16702009928799515507 15419008 47 17489864917005150048 17844677 252 18410863166012270989 17857418 61 18335138678703259475 18222031 100 18410297974159378008 18681886 176 18342737429585947800 20028762 73 18343584044749583902 21150785 3 17022624190922379830 21267235 1 18343308067409418533 21623969 137 16630531708553618919 21709351 56 18408600349111424445 21792934 111 17989201552335356833 22224240 67 15913323598761615127 22956985 138 17905043647876730118 23035841 295 18410858763670201419 23081809 10 17676773076043042256 23198884 109 15791730785541835989 23522609 53 18045250208884675268 23559900 14 18338232777660415481 3004659 81 18409730677055461881 3009799 131 13984666953427898350 3383291 50 18271805766032284587 3411729 13 18269547408024818776 34797466 226 16917354753774126852 397830 11 17202749522758072578 4073 2 17823141305198978034 4340502 62 14261635027882072812 5104073 3 18342180007408658177 559249 180 18411698782375227429 59682541 35 17917701423281967250 59755656 215 18272092668987425054 59755656 520 17458343065947324787 67856867 119 18410293644157493569 > 463.8 20.86 2.14 1.06 15.72 1.18 -0.32 -9.86 0.76 0.28 0.1 -2.01 -0.23 -1.3 > 985.792 > 263.9 > 2 5 10 $$$$