60193624 -OEChem-04192417133D 65 69 0 1 0 0 0 0 0999 V2000 -2.2724 1.3031 -2.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -2.2204 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 2.0502 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.9909 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -0.8838 -0.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.5157 -0.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 0.0588 -0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -2.0675 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 -2.6972 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -3.2904 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -0.6734 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.0660 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 0.4187 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.4575 -1.1881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6630 -0.2375 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 1.1470 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -4.5495 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 0.8540 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -1.0952 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -0.8410 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 2.8813 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 0.0168 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 1.9401 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.0912 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 1.2301 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -0.0584 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 1.3107 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 1.2070 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 2.5262 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 2.3976 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 3.4477 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -2.7010 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -2.2686 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -3.1252 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -3.7779 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -1.9984 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -2.9902 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 1.1967 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -5.4063 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -4.9260 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -3.8483 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 0.0152 -3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 1.6693 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -1.9029 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 3.1475 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 2.9889 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 3.5395 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -0.8830 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 3.0014 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 0.9754 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -0.9093 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -0.3395 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 1.0585 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 1.3450 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -0.5340 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 1.1036 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 1.3922 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 2.8056 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 3.3411 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2589 2.2816 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 3.3184 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 1.5451 -3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 3.8775 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 3.9450 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 3.6424 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 62 1 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 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 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 60193624 > 1 > 1 12 7 9 2 4 13 5 10 6 11 3 8 > 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 -0.15 17 0.27 18 0.28 19 0.69 2 -0.57 20 -0.15 21 0.26 22 0.3 23 -0.15 26 -0.15 27 0.08 3 -0.36 31 0.28 4 -0.69 44 0.15 49 0.15 5 -0.66 50 0.37 55 0.15 6 0.05 62 0.4 7 -0.73 8 0.16 9 0.21 > 7.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 15 16 rings 6 15 16 20 23 26 27 rings 6 22 24 25 28 29 30 rings 6 5 8 11 12 13 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B5800000001 > 82.1107 > 61.08 > 10382601 240 18338237068032005082 10493431 412 18338512057855538054 10906281 52 18338523066458253996 10928967 22 13264124037622416521 11115154 58 16832602450920410399 12390115 104 18269842067785632556 12422481 6 17968096395557105637 12633257 1 18186239524299023067 12788726 201 17620204555909483119 12892183 10 18336559222615996635 13140716 1 18262517129721413023 13540713 4 17534048684482686655 14178342 30 18189066437725397735 14347329 18 15410619134141753505 14347332 77 9870380213388770448 14466204 15 18413107290154902649 14739800 52 17702931565948647155 14765038 42 18337673139459056120 14790565 3 18337391659950020908 15420108 30 18271799112426050807 15475509 84 17763747589668816185 16112460 7 18412823612387327616 17913733 40 18337100190177918640 20511986 3 17917418779863467033 20739085 24 18260275135518738972 21033648 29 17677902232516465781 21421861 104 18191021197173286386 21756936 100 17845929749179721372 22182313 1 17605547748236259999 23379529 103 7853275537218524897 23559900 14 17629493990645551903 2838139 119 16487256564657615896 3380486 145 18040425595359098471 3411729 13 18342459196956351415 44802255 64 16127538249351039764 5104073 3 18263347253074893112 56638632 10 18341601676766594173 633830 44 18202280308163862126 636775 72 17697870720866205136 79837 15 18192155008294278963 > 600.43 12.52 4.54 1.94 3.77 3.51 -0.38 -12.56 7.67 -4.22 1.31 2.21 -0.62 -0.82 > 1292.462 > 333 > 2 5 10 $$$$