71298180 -OEChem-04232403073D 72 74 0 1 0 0 0 0 0999 V2000 0.6807 -0.2364 -1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 2.5956 0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -2.2726 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 1.8690 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -1.1164 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 0.8455 1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 3.1844 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.0062 -1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -3.8729 -1.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -4.6668 -1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 3.5482 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 2.3718 -1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -0.0951 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -3.6818 2.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.1911 3.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 1.2705 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 1.0484 -0.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.4155 -0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1884 1.8948 -0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9932 0.2543 -0.7034 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9669 1.1130 0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0025 -1.3207 -0.4499 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4749 2.5610 0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9348 -1.9519 -1.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1600 2.0778 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -3.2172 -0.9292 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5374 -4.1601 -0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3330 -3.4011 0.6694 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4825 2.0242 0.2865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4738 2.2834 -0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9081 2.3065 -0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2010 1.0689 0.5265 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1304 0.9203 1.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4526 -4.2662 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 -0.3427 2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 1.1333 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7031 1.0129 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -0.0401 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 2.3558 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 0.4983 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 0.7051 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -0.9221 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 3.1288 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -2.1715 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 3.1005 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 1.3924 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -2.9448 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -5.0198 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -3.0293 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 2.8848 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 1.5349 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 3.2138 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 1.1462 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 1.7951 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 0.9891 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.3599 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -4.3337 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -5.2714 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 4.1401 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -1.2283 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3748 -0.4966 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -0.7993 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -4.6765 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -5.3908 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 4.2300 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7136 2.3753 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 -0.8345 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -4.2503 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 0.0034 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.2052 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6932 1.7421 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -1.0051 4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 23 1 0 0 0 0 7 59 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 26 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 72 1 0 0 0 0 16 36 2 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 71298180 > 1.2 > 2 29 19 51 47 50 43 32 44 35 25 14 34 23 18 46 48 53 39 28 52 17 12 15 42 4 24 40 21 1 33 9 36 8 54 13 26 22 7 41 11 31 49 30 38 5 45 10 27 6 20 37 16 3 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.56 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 55 0.37 56 0.4 59 0.4 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 7 -0.68 72 0.4 8 -0.68 9 -0.68 > 12.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 19 20 21 23 rings 6 3 22 24 26 27 28 rings 6 6 29 30 31 32 33 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC8400000002 > 100.1528 > 152.481 > 1100329 8 18340197476269482806 11007060 377 18270958063318821808 11136131 41 18262227803550539626 11991303 11 18336839696643833756 12156800 1 17841117212481059779 12160290 23 17908455740955541359 12553582 1 17115805314806479303 12788726 201 17906160012322224522 13583140 156 18189064096730240475 140371 6 17328294157220601940 14856354 85 17095250236888596280 14866123 147 18339921623367948306 14955137 171 17833268619441514534 15927050 60 18412257320833610686 16112460 7 18059304175379326010 17138139 8 17487022757479277877 17627616 140 18339071592983320598 21033648 29 18342444933460502952 22889206 1 17896314719120230554 23559900 14 17688868640588753535 255183 313 18341060716902309763 3178227 256 18337964414839110016 3298306 158 18335705996570089313 4403749 210 18335129934214018628 469060 322 18114175402343465391 5265222 85 18262810682748020908 54131252 152 18410013261500064480 56638632 33 17245836939640804227 59755656 520 18410849975929718068 6669772 16 18201163152879194582 > 662.55 13.03 5.83 1.96 13.11 7.42 -1.35 -12.96 -1.86 -0.81 1.11 -2.28 1.04 -0.15 > 1364.953 > 370.8 > 2 5 10 $$$$