68905696 -OEChem-04242412523D 56 59 0 0 0 0 0 0 0999 V2000 2.0893 -1.7134 1.0080 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 3.7892 2.0189 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 -2.5096 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0185 -1.0114 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 2.0373 -0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 2.1562 -1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -0.5483 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -1.2542 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -2.3576 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -1.3137 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -3.7463 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 -2.7093 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -3.7351 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 0.1158 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -1.5280 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 1.1522 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 0.3204 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -0.4640 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 0.4645 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 0.1441 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 2.3930 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 1.5611 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -1.0193 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 0.8878 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 2.5974 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -1.5976 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 0.4241 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 1.6073 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 3.1698 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 2.6879 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -2.0790 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -2.4376 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -0.6163 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -1.0244 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 -4.1684 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -4.4302 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -2.6827 -3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -3.0125 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -3.5055 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 -4.7313 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 0.2221 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 1.0501 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -0.4686 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 3.2008 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 1.7215 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 0.6677 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 1.9695 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -1.3910 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -2.6797 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 0.7886 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 0.8064 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 3.6814 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 3.8837 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 2.1871 -3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 1.9577 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 3.5249 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 68905696 > 1 > 1 43 28 38 22 8 31 39 40 20 30 44 37 17 33 27 42 24 41 11 32 21 35 19 14 34 26 23 10 25 29 9 36 15 7 5 3 6 16 13 18 4 12 2 > 29 1 -0.08 14 -0.14 15 0.57 16 -0.15 17 -0.15 18 0.1 19 -0.09 2 -0.19 20 -0.18 21 -0.15 22 -0.15 23 -0.14 24 0.18 25 0.19 26 0.46 27 0.28 28 0.81 29 0.28 3 -0.57 4 -0.56 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.49 8 0.2 > 9 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 18 19 20 23 rings 6 14 16 17 21 22 25 rings 6 4 20 23 24 26 27 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041B6AE000000001 > 77.3756 > 40.661 > 10258939 38 14281328689916754771 10721379 63 16546910860787566031 11115154 58 17841399796271600015 11552529 35 18272077331843177310 11578080 2 18125973152813367120 11582403 64 16126390113791473249 11763715 3 17769932699025641062 12107183 9 18124029023556846946 12422481 6 18116718396428775184 12553582 1 18040157318890812158 12633257 1 18342455894575134416 12788726 201 18197512920314389031 13009979 54 18267868456992740678 13140716 1 18259990379086774040 13583140 156 16271916130569265470 13965767 371 18121510046079069585 14068700 675 18125986390028849327 14142880 1 18410570652884550959 14294032 229 17989213625308655475 14363568 33 17330843417937354267 14856354 85 17314535672133105562 14910302 57 17058956487510699743 15219462 58 17344595250431616042 15420108 30 18124029023413648521 15484559 13 15515566153329703484 17349148 13 18263636441470547082 192875 21 18119240911819627382 21033648 29 17986409792652505433 21033650 10 18199211601470734062 21133410 90 18129644423008955949 2132832 1 18266731579059597871 23559900 14 17682102619335430854 23598288 3 18198354038198818031 238918 7 17686063786490321725 25147074 1 18262809582655585684 5104073 3 18335412462068984962 550186 7 17059783221760793352 7471813 234 18052246581833770902 > 585.5 10.05 4.54 2.26 15.04 0.12 -0.62 -1.07 4.07 -5.87 -1.2 -1.59 1.3 -3.98 > 1250.256 > 327 > 2 5 10 $$$$