5489013 -OEChem-09272321073D 46 47 0 1 0 0 0 0 0999 V2000 -4.2050 1.5219 1.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 2.2711 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 -0.5773 -1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 1.0536 0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 1.8592 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0804 1.4065 0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3212 1.5015 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 1.7064 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 -0.0317 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 0.6749 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -0.3153 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -1.0315 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 1.1102 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 0.0902 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 -1.6407 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -2.3568 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -2.6614 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 0.2476 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.9678 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -0.7053 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 -1.9209 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -1.7896 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 0.5553 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 2.9124 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 2.0647 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.1291 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 2.5610 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 1.3915 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 2.3142 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 0.6681 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 2.0725 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 0.7762 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -0.3789 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 0.4712 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 -0.8281 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 2.4451 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 -1.8779 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -3.1520 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -3.6933 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 1.1040 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -1.0830 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -2.7630 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 -2.5346 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 0.4987 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 0.5300 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 1.4940 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 5489013 > 1 > 133 42 135 8 379 12 395 357 530 19 565 276 292 37 296 172 474 147 399 113 478 54 481 169 197 323 10 163 7 543 47 489 230 67 527 562 265 381 281 361 443 594 202 24 49 473 210 529 29 339 141 11 319 132 322 581 469 2 537 280 14 160 260 385 22 227 63 82 20 99 34 610 448 442 81 152 470 131 589 467 218 250 492 283 505 74 28 153 238 435 50 456 583 393 268 1 48 346 525 179 334 609 267 51 369 342 88 102 234 483 535 457 341 203 189 211 285 315 449 116 46 127 191 36 3 340 221 278 332 567 95 600 433 120 13 222 195 71 466 229 308 388 312 487 188 437 4 447 588 207 68 17 117 105 324 310 350 155 38 263 137 417 9 262 304 302 64 30 5 204 56 18 228 39 345 246 193 79 560 112 41 126 325 420 6 596 208 101 401 167 471 146 100 329 585 16 523 438 44 215 244 373 90 544 526 614 23 389 508 375 128 257 360 206 65 > 33 1 -0.68 10 0.06 11 -0.15 12 -0.15 13 0.42 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.28 26 0.36 3 -0.36 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 6 0.42 7 0.27 9 -0.14 > 8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 14 18 19 20 21 22 rings 6 9 11 12 15 16 17 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0053C17500000085 > 66.8883 > 40.599 > 11545043 162 17060337405200114873 11796584 16 18200876167163900408 12596602 18 17632854235475875600 14251740 57 17917142901144565088 14251757 5 18261114135546954154 14251764 30 17703794691503845894 14461889 52 18271513300270161258 14950920 106 14764346085002419899 14951699 99 9006187133752655390 15183329 4 18334857212327520186 15250474 111 18189043231399822138 15352257 5 17774731874545607494 15463212 79 10737282468317571185 15537594 2 18261399914074776347 15799311 1 18341063916669042058 17844677 252 17275102834084919880 17857418 61 18335129882425796499 18927931 339 18201722864574720415 19246450 95 11742459159361939126 193927 3 18060138751638425964 20621476 21 17632305549214488662 20691028 202 11242510200079320343 21054139 6 18259984856307438434 21315759 148 17275102821474018802 21401589 2 9439130900918799085 21623969 137 16845575309980532806 21774942 28 14490454375859048790 220451 1 18337399244645702104 22950370 63 18411139095916884896 2303208 19 16845576396575447398 23522609 53 18193587534717560568 23559900 14 18338784724150341033 25122255 55 17846502525633135855 2748736 6 10809337862604009326 2838139 119 11674878922326929126 314194 84 18261114028593881712 3459 39 11386649680220644084 44062 13 18410848829247542841 474113 269 17130976720683103183 484985 159 18201714064556151983 5104073 3 17917708019892960737 559249 180 18342451505540186881 7918774 8 17418101996736699860 7970288 3 18270676464014997270 8863177 126 18059288863657515170 960060 61 17821726135239848018 9981440 41 15625671480127746745 > 450.74 17.42 2.61 1.6 10.15 0.65 0.48 8.02 6.27 -2.32 -0.13 0.38 -0.01 -1.82 > 943.699 > 254.9 > 2 5 10 $$$$