2741909 -OEChem-09182618513D 42 45 0 0 0 0 0 0 0999 V2000 2.8048 1.0791 2.1192 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 1.4852 -1.9673 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -1.3693 2.3715 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 -2.2945 -1.9204 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.8795 -1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -2.4539 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -0.9253 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 2.2555 0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 2.0987 -0.8719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -0.6534 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.2260 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 2.5928 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -1.2972 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 0.4684 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -1.8309 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 -1.7779 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 2.3057 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 -1.0548 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -0.1719 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.9901 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -1.6219 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -2.0921 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 1.8306 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -1.6737 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -2.1440 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -1.9348 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 1.9218 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5116 1.7052 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 1.4568 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -0.4136 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 3.1438 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 3.2299 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -1.9928 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 1.1534 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -1.5523 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 0.0171 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -1.5093 3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -2.3454 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -1.9732 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 2.1316 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 1.7289 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 1.2587 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 28 29 2 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 M END > 2741909 > 0.8 > 1 61 395 275 282 169 407 95 306 197 38 3 279 455 312 216 336 157 109 434 429 255 382 293 54 444 417 12 118 381 439 271 313 452 114 103 259 9 233 112 192 176 56 353 412 372 308 47 405 388 447 431 400 330 383 207 203 193 281 386 122 184 238 450 45 380 290 397 220 204 195 335 299 446 137 265 403 263 77 443 222 456 369 65 78 140 270 85 359 277 287 219 41 86 90 304 425 258 393 250 210 453 201 172 100 314 247 344 373 348 427 285 396 237 352 55 324 211 202 175 343 134 196 4 416 377 375 266 437 2 200 189 288 409 69 64 454 390 354 307 83 321 194 401 223 43 384 251 147 339 115 94 213 151 284 35 116 161 149 226 106 361 340 378 59 28 356 430 228 320 326 19 297 419 449 317 6 424 16 57 322 333 296 170 209 260 315 87 302 363 187 232 298 130 408 328 294 165 345 389 133 254 249 342 257 244 205 366 58 374 295 101 146 350 311 445 435 105 84 305 346 269 29 73 230 156 37 7 404 136 70 214 292 365 8 310 309 291 88 132 217 362 283 274 248 413 141 332 441 268 229 10 385 89 399 173 451 253 20 351 183 107 104 245 138 337 300 420 34 221 198 338 391 318 347 252 27 186 152 341 428 39 276 144 286 128 82 199 155 150 23 264 329 240 303 80 18 50 15 415 75 243 158 72 357 432 398 448 208 246 21 22 121 48 190 36 162 379 414 442 153 394 67 177 331 241 31 119 421 91 349 433 123 49 206 218 30 63 120 117 224 135 168 231 272 227 261 113 163 319 180 76 355 256 411 422 392 62 239 66 436 212 26 51 273 376 71 98 25 44 126 368 370 108 234 160 24 280 327 131 46 278 5 32 92 129 440 289 40 14 301 127 111 97 364 215 371 17 60 79 171 188 93 145 423 143 154 402 185 182 323 53 124 316 181 367 139 235 167 11 166 96 148 457 110 68 418 81 225 236 174 74 387 325 13 426 52 410 102 125 438 159 164 360 358 191 42 33 142 334 267 178 406 99 262 179 242 > 40 1 -0.33 10 0.12 11 0.1 12 0.41 13 -0.15 14 -0.15 15 0.09 16 0.54 17 0.34 18 -0.15 19 -0.15 2 -0.08 20 0.48 21 0.19 22 0.19 23 0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.11 3 -0.19 30 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 5 -0.02 6 -0.57 7 -0.55 8 -0.57 9 -0.41 > 7 > 7 1 6 acceptor 1 7 donor 3 8 9 17 cation 5 2 23 27 28 29 rings 5 5 8 9 17 20 rings 6 10 11 13 14 18 19 rings 6 15 21 22 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0029D69500000001 > 62.4079 > 35.522 > 104564 63 18118967142193717145 11112241 14 17344884490608919752 11578080 2 17488165170648994224 12011746 2 18340206280408964893 12422481 6 18267607847805911947 13140716 1 18409160038968461416 13402501 40 18411422782674860109 13726171 33 18189073013257245364 14251757 17 18343297050570456041 14787075 74 18266740186364320813 17357779 13 18338796827019501590 17492 54 18263073324023593685 20691752 17 17604413184958374429 20764821 26 18343298210517769564 21033648 29 18201715184698513306 22182313 1 18341326794737957240 23559900 14 18413669102574863052 3052486 1 17967527986816237224 35225 105 17603863386627096435 404807 14 15908851686859538863 437795 51 18268150856347938117 469060 322 17095530604011365655 508706 21 18333728035755762749 56638632 10 16697782448646801240 59755656 215 18338789006412102789 6376802 137 16695532431619063586 > 563.28 8.74 3.5 2 4.34 0.11 0.39 0.98 -1.93 -2.38 0.07 -0.1 -0.37 2.11 > 1218.394 > 311.8 > 2 5 10 $$$$