76895453 -OEChem-09042101413D 35 36 0 1 0 0 0 0 0999 V2000 -4.7863 0.5421 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 0.0282 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 2.8133 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 3.4956 -0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -1.5761 -0.8826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 0.2680 0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.2756 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 -2.4141 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -1.0923 0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8228 -0.3563 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -0.5884 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2227 -1.7763 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -0.2073 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 1.1263 -0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2731 0.9351 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.3081 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 2.5872 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -1.6384 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -1.5628 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9409 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -0.8183 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 0.7112 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 -0.7748 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 -2.7171 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -1.8085 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -2.4493 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 0.8884 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.0484 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 0.8871 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 1.8004 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 1.2942 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 0.5477 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -2.0825 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -1.8096 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 3.7665 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 32 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 76895453 > 0.8 > 1 345 289 356 233 245 31 438 248 349 174 272 84 61 159 389 243 354 136 226 193 411 178 25 337 275 434 310 224 447 402 118 285 294 88 153 343 437 342 65 28 263 348 205 404 267 231 382 100 48 92 405 421 299 216 306 375 372 172 393 116 304 14 138 296 120 186 237 141 72 282 403 378 161 309 80 228 110 171 339 295 256 85 8 188 130 414 240 27 329 335 162 22 383 191 24 395 192 291 364 144 73 373 297 385 427 435 139 124 428 424 83 284 261 330 331 202 156 96 36 143 207 288 436 271 26 149 449 416 279 117 381 113 361 444 236 163 13 344 154 206 276 320 209 415 259 287 53 52 366 420 43 103 215 430 425 246 4 230 225 249 235 338 98 443 40 19 17 247 95 327 419 281 336 298 12 147 270 82 140 177 367 431 77 325 308 180 379 145 358 58 133 23 99 30 423 210 229 250 321 203 408 450 32 114 300 429 363 59 176 413 37 316 319 6 111 146 388 29 253 102 41 175 190 266 64 137 269 362 194 418 15 417 42 211 445 260 2 81 369 365 108 127 49 426 355 374 189 34 200 126 54 278 262 407 119 165 347 68 371 56 60 439 160 401 315 360 63 232 322 244 254 313 352 150 76 3 252 11 396 265 277 387 359 169 122 302 221 16 90 384 131 222 46 9 280 33 44 45 51 129 184 268 397 112 323 69 217 409 341 307 155 446 264 241 392 370 318 148 218 346 283 223 199 93 107 251 204 257 152 214 219 97 185 273 368 390 157 239 18 324 7 201 340 433 66 292 183 412 441 67 380 274 39 181 410 128 328 377 86 394 212 303 238 351 357 317 312 71 208 255 132 399 258 94 109 314 301 290 326 75 311 448 333 353 158 386 21 151 166 35 10 398 20 38 432 400 104 187 134 62 332 79 198 422 376 182 106 115 227 170 173 167 391 123 164 406 220 78 305 105 293 195 442 196 47 57 5 101 350 55 440 168 242 334 89 50 179 197 125 286 74 213 142 70 91 135 234 121 87 > 25 1 -0.68 11 0.28 12 0.27 13 0.57 14 0.36 15 0.18 16 -0.33 17 0.66 18 0.08 19 0.04 2 -0.57 26 0.36 28 0.37 3 -0.65 31 0.4 32 0.27 33 0.15 34 0.15 35 0.5 4 -0.57 5 -0.9 6 -0.73 7 0.03 8 -0.57 9 0.33 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 3 3 4 17 anion 3 7 8 19 cation 5 5 9 10 11 12 rings 5 7 8 16 18 19 rings > 19 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 049554DD00000001 > 26.3361 > 66.034 > 10618630 7 18409729530647242962 11578080 2 17631142308514438825 12403259 327 15338833175179092166 12553582 1 18410565176617158426 12714826 92 17749100059056341077 12841375 25 18408885127223602504 12892183 10 17774999141237278579 13533116 47 18194964282668906191 13583140 156 17558539455835538531 14178342 30 17624675140217668426 14251764 30 17313115137332601083 14252887 29 18410567422974218818 14790565 3 17834116720879573552 14866123 147 17762900970179084011 15042514 8 18050286968851019040 15422964 175 18410284805457267506 15442244 35 18412548734227117233 15527383 91 18272649056583544242 15664445 248 18198646444052017892 15848702 151 18410006680502404235 15885798 251 18410012104808423520 17349148 13 17346317133243536743 17492 89 18195246844056246947 17818456 19 17988653960631020121 17834072 32 10015279365987353442 1813 80 18341907276763497366 19784866 135 18267297638891303258 20291156 8 18411981347440318002 20645477 70 18045207482707308367 20671657 1 18124598836202699181 20832881 197 18187080624882445691 20871998 22 18410851071136068928 21250096 35 18409728447935897146 21296965 67 18410009923086525264 2255824 54 18194404630738334100 22950370 63 18410580569684865358 23175994 123 18334860498077266989 23559900 14 18267858557610159915 23598291 2 17914607508486561990 2871803 45 18262238824863434138 314173 41 18335424586213346322 314173 85 18411980235175709170 328317 168 9295282837564063562 3421961 26 18411698828902586104 351380 180 10664103337605606362 6443956 14 18408605850842853606 7097593 13 18199465652664496047 7364860 26 18193556898646564808 83771 10 18409448081276838298 9709674 26 18118404183803595779 9971528 1 18340481252794548936 > 347.61 9.21 2.94 0.96 1.17 2.49 0.13 -6.55 -0.84 -1.79 0.29 0.51 -0.03 -0.18 > 724.343 > 198.1 > 2 5 10 $$$$