60164 -OEChem-05042400403D 59 64 0 0 0 0 0 0 0999 V2000 4.1132 2.3381 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7611 -2.2552 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2753 -0.2520 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -0.3789 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -2.9146 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -1.6621 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -1.3799 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.7418 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -0.4938 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -0.2107 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -2.9763 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -2.6954 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -1.4408 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 0.7528 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 2.0641 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 0.4919 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 1.5394 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 3.1116 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 2.8492 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 1.2678 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 3.7047 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 0.0487 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 2.2242 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 -0.2289 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 1.9654 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 0.7438 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.4504 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 0.4663 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 -1.7093 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 -0.7530 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4304 -1.0251 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -3.8537 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -1.7126 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -1.2304 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -1.9455 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -1.7484 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 0.4155 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -0.6405 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -0.1542 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 0.7165 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 -3.8192 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -3.1529 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -2.6703 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -3.5336 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 -2.2541 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 -0.5103 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -0.5035 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 4.1518 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 3.6923 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 4.3142 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 4.1088 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 3.7373 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -0.7009 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 3.1744 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 2.7248 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 -2.2129 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 1.2134 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 -2.6711 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -2.4288 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 31 1 0 0 0 0 2 59 1 0 0 0 0 3 31 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 M END > 60164 > 0.8 > 1 5 2 4 3 6 > 28 1 -0.36 14 -0.14 15 0.08 16 -0.15 18 -0.15 19 -0.15 2 -0.65 21 0.28 22 -0.15 23 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.63 4 0.14 47 0.15 48 0.15 49 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 > 5.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 31 anion 6 14 15 16 17 18 19 rings 6 20 22 23 24 25 26 rings 6 24 26 27 28 29 30 rings 6 4 5 6 8 9 11 rings 6 4 5 7 8 10 12 rings 6 4 6 7 9 10 13 rings 6 5 6 7 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EB0400000001 > 123.6082 > 68.38 > 10 15 12103841277018467719 10050765 1 18410293588618831053 10316853 100 18408323289382556642 10411042 1 18337108939891177932 10595046 47 18412547647648162833 10622 236 17172352197296846522 10939801 23 18200589310782961358 11135926 11 18194107740997716388 11443803 9 18044935925739460592 117089 54 17984152461106403966 11963148 33 18121493824294092931 11991303 11 17172077315100385525 12047536 79 16343699933179160209 12107183 9 18197225741674357545 12107698 1 18410856542982406723 12166972 35 18113339713070929701 12342043 65 17201647628272916590 12422481 6 17346596327091486311 12522641 33 18264775548987770828 12553582 1 18265894649543742812 131258 43 17345773893422882524 13533116 47 18341332279464019593 13540713 5 18269293316715452465 1361 2 18410293622777570442 1361 4 18265614467516290003 13685833 64 18410292502012223291 13692114 37 18197492038615698376 13782708 43 17894345571488636371 13989917 61 18338801233809811475 14118638 360 18412268362988871437 14347332 77 18409446960617694565 14565420 104 17843109566543366872 15001296 14 18335415811716596891 15119646 104 18412824711771912609 15183329 4 18410577280066886275 15250474 111 18128525149682516447 15361156 5 17969800604257875820 15483637 11 17975697512941199123 15721738 202 18131069333694703346 15927050 60 17909548698611176862 16992610 120 18122344847518461848 17492 89 18340488872034928732 17857418 61 18409728430766311171 1813 80 17895481319497123708 19301679 30 18411139134809142825 1979834 28 17418096485840498662 19841028 212 18336826502884660627 20028762 73 18343584027553974767 21130935 74 18272936072611820835 21267235 1 18413112736109623519 21344244 78 18201992227496367160 21792934 111 18202558472359324849 23522609 53 18048632306583090236 23559900 14 18342448206251261113 24893989 43 18128820917968146822 255183 451 18341903952717279900 3004659 81 18335422369756559237 3383291 50 18410009953742985067 3886686 26 17267237812810298137 4073 2 18117281578141281139 4149490 64 18114462387288391737 439807 62 18040997311114423523 4461854 278 17988646319853331774 46194498 28 17530964725933449389 5104073 3 18202847647584831905 5372103 7 15865221146378661366 59682541 52 14201393846589578066 6201460 15 17103952617914730130 6695519 79 17329737803414408817 7970288 3 18192990426899536914 9831232 110 18340207397538448399 9962374 69 18342450478083141422 > 620.36 18.9 3.9 1.03 31.28 1.7 -0.09 -13.14 -0.45 -4.73 0.3 -1.17 -0.42 -1.49 > 1405.153 > 319.3 > 2 5 10 $$$$