69124174 -OEChem-04242420473D 49 51 0 0 0 0 0 0 0999 V2000 -3.7254 1.3971 -1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.4566 1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -0.2868 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -1.2189 1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -0.5338 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 1.6743 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -1.5755 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4457 -1.1106 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -2.8409 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 -2.5341 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 0.7097 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 1.4727 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 2.3420 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 1.6382 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.8998 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 0.9617 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 0.6388 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -0.1422 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 1.1066 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.4556 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 0.0122 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 0.7935 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -0.3826 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 -1.3652 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 -1.6568 2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.6632 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -1.4097 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3092 -0.5713 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -1.1266 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -3.7060 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.0652 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8564 -2.6049 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8806 -3.2385 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 0.5363 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 1.3658 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 2.7154 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 3.2241 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 0.6116 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -0.4904 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.7221 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 1.2031 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -0.7535 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 0.6035 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 -1.4559 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -2.3539 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -1.0454 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.2501 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 -2.3193 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.8140 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 69124174 > 1 > 17 40 15 44 34 6 2 21 32 28 35 30 33 45 72 23 69 43 73 24 57 70 20 7 62 12 52 58 63 55 26 61 47 46 53 51 9 29 11 37 10 19 41 64 66 59 67 48 65 71 3 13 42 22 54 50 14 8 5 18 25 60 56 38 16 27 31 39 49 1 68 36 4 > 26 1 -0.57 11 0.33 12 0.45 13 0.24 14 0.05 15 -0.01 16 0.43 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.08 21 0.08 22 -0.15 23 0.28 25 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.81 6 -0.57 7 0.27 8 0.27 > 9 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 2 6 14 15 16 rings 5 5 7 8 9 10 rings 6 17 18 19 20 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041EC04E00000011 > 60.5651 > 35.527 > 105312 117 12685090393586312305 10554248 39 15502374509451893130 10622 236 17824238454774667883 10693767 8 18042409020364140714 10883706 17 18128830664335475438 11135609 12 17846504746468552396 11135609 149 16010967850459047754 11796584 16 18342170021224409985 12895837 130 12829483779927309391 12969540 114 14707203331866833065 13257819 101 13045938023415042291 13668630 136 18342182162980826998 13782708 43 17131276753759513182 13911987 19 15213018276168879789 14211702 104 17559974133895135254 14251751 18 18339625798578175387 14251757 5 18262519316129285611 14251764 30 17846500365596797951 14347332 77 18187915184699855737 14767858 380 17530967994419105576 14931854 50 18260259777021942271 14950920 106 14548737343737377111 15183329 4 17530963596335885795 15250474 111 18188478099987928355 15352257 5 17989215815056707006 15461852 350 18407760327413891608 15510800 12 17917428765905023847 17138139 8 18261383511653247603 18335252 98 17917433168288329228 18643901 69 18411706491688601911 18681886 176 18341897403108651588 20621476 21 17846786212576026391 20645477 70 16588309320187191008 21054139 6 18333449846318523586 21150785 3 18334585650752273636 21307412 95 18270391811548491407 21585481 104 16371547230264834815 21623969 137 16702312247231031988 220451 1 18187930525706196513 22122407 14 10879698949076556351 2303208 19 17275102812720534252 23379529 103 18124035891240980087 23559900 14 18060135453304314936 25122255 55 17988657271750014494 2838139 119 13262940881194709701 3004659 81 18410012169312132151 3178227 256 15482674559711774902 392239 28 14549014368890286932 5104073 3 13470107619199404046 5326457 24 18114451258912388195 6009941 240 17059787611507143897 636775 8 17489043582720852670 86090 222 16772976781459040550 8863177 126 17060617811189106030 999808 66 16702029630341581820 > 481.05 17.99 2.44 2.05 0.81 0.9 -0.89 13.55 7.55 -4.22 0.29 4.06 0.59 -0.09 > 1016.218 > 273.1 > 2 5 10 $$$$