5460852 -OEChem-03232316583D 67 71 0 1 0 0 0 0 0999 V2000 2.2115 -0.9396 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 0.5763 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4251 0.3503 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -3.0749 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -2.2908 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 0.1340 1.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 2.6809 1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 2.9739 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -0.5609 -0.6496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0146 0.7736 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4957 0.5942 -0.9358 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1202 -0.3765 0.1199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1746 -0.0423 -0.3128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8343 -1.5258 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.7232 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -1.7196 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 -0.4990 -0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2912 1.2688 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.2441 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 1.8883 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 0.9073 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -1.3628 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -1.1393 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 2.0112 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -1.3276 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 1.1633 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7576 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3112 0.0847 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -1.7582 -0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7492 -1.5372 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9909 0.8259 0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1586 -0.0640 0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2955 2.2643 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.1534 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 0.1609 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 0.0871 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 0.1890 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -1.1362 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -2.4983 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 2.7698 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 1.6352 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -2.2978 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -2.3315 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 1.1417 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 2.0337 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -2.1770 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -1.5039 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -0.6160 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 2.7592 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -1.0088 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 -2.4088 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 -2.1746 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 -1.1561 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.5939 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 2.9867 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 -1.8225 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2349 -1.8589 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8995 2.1659 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -0.9530 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -1.6865 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -1.9035 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 0.7244 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 0.1985 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -3.7047 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -3.2325 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5624 1.0388 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 3.6234 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 2 31 1 0 0 0 0 3 28 2 0 0 0 0 4 29 1 0 0 0 0 4 64 1 0 0 0 0 5 30 1 0 0 0 0 5 65 1 0 0 0 0 6 32 1 0 0 0 0 6 66 1 0 0 0 0 7 33 1 0 0 0 0 7 67 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 5460852 > 0.8 > 1 8 9 4 20 18 21 14 22 13 2 7 16 19 3 6 17 11 23 12 5 15 10 24 > 30 1 -0.56 11 0.14 13 0.28 17 0.14 2 -0.56 20 -0.29 21 -0.14 24 -0.15 25 0.06 26 -0.14 27 0.56 28 0.49 29 0.28 3 -0.57 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 49 0.15 5 -0.68 55 0.15 58 0.15 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.5 7 -0.65 8 -0.57 > 5.6 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 33 anion 5 9 10 13 15 18 rings 6 11 12 17 20 21 24 rings 6 17 21 22 25 26 28 rings 6 2 27 29 30 31 32 rings 6 9 10 11 12 14 16 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 2 > 0053537400000001 > 100.451 > 86.506 > 10 15 18408323310735553977 11408170 132 11095341655475577395 12516196 113 18113620066570383239 12596602 18 18412265042946808723 13383668 362 18117847831236062489 13533116 47 18412263926645512894 13668630 136 13479127965781613432 13685833 64 18040158405079863395 13782708 43 15647060408349794265 13811026 1 18259700095501164293 14068700 675 15068345614349493375 14251764 18 18412546518034353599 14341114 176 18410293614055545908 14849402 71 18129662031810516705 14933364 13 18411700976006386898 15348495 7 18335984245999889706 15419008 91 17676753341143565493 15461852 350 17632852028596083677 1577012 14 17775282802568691868 15840311 113 18413393133350489693 16110190 28 18412263960794488775 16994733 274 15410907227948111955 17844677 252 18412545375488747780 17980427 23 18271242828678227949 1813 80 16370723734076683876 18608769 82 18187365403105841862 19304671 126 17201929335537362640 20105231 36 18342463604463690414 21033648 29 17988349468718568994 21130935 74 18411143532892785299 21150785 3 12035736426770853835 21267235 1 18041286482229261134 21792934 111 18259985960066638661 21859007 373 17386831847378119789 22122407 14 17489594505864005408 23081809 10 17703782647972397533 23198884 109 8358261445557773391 23559900 14 18338509743316720790 23569943 247 16880746337442875426 23576562 1 13182153246389075185 24771293 8 18338793550139257812 2747138 104 17821738234305379865 2838139 119 16702013154567868521 3004659 81 16660653959378825270 3178227 256 18341891867165202634 3383291 50 17531252790075917963 397830 11 18333448759380652373 4073 2 18115026420017059810 4093350 32 17632582643498578478 4144715 1 18335427845898215241 4340502 62 18333449854776660898 504843 32 17131827711927335775 5104073 3 18335135337113396769 68570916 9 18271804691582877535 > 632.17 21.62 2.63 1.34 0.72 0.46 -0.16 0.36 11.29 3.38 -0.04 -0.91 0.07 1.43 > 1364.563 > 342.1 > 2 5 10 $$$$