73604007 -OEChem-03292410553D 64 67 0 1 0 0 0 0 0999 V2000 3.2088 -0.2093 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -1.8926 2.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 2.1260 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -2.5409 -1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 1.2768 -0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 2.3674 -1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 2.4390 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -0.2475 0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3353 -1.5882 -0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0371 -0.8166 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3996 -0.7135 0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8290 -0.6126 1.2986 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3904 -0.5938 2.0883 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5796 0.1961 0.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0884 -0.5322 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 -1.0554 -0.0971 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7337 -1.6753 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.6171 0.6115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5799 1.2884 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -1.5484 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -0.9189 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -1.1157 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -3.0168 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -2.0638 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 0.0719 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -2.3739 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 2.7466 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 2.4023 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 3.3825 -2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 3.6013 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 0.0630 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 0.2901 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -1.6961 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 0.0911 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 0.2848 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 0.4566 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -1.2557 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -2.3911 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -0.7029 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 1.9280 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.7150 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -0.4845 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -0.1237 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.4196 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -3.1310 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -3.3050 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -3.7739 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.0280 -3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -3.0988 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 0.1552 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 -0.1326 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -2.3619 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -3.2492 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -2.5431 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 2.9308 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 3.6641 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -0.3903 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -2.0472 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 3.0351 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 3.5747 -2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 4.3026 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 3.7496 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 4.4890 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 3.4646 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 57 1 0 0 0 0 2 13 1 0 0 0 0 2 58 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 73604007 > 0.8 > 1 12 19 14 17 4 5 6 15 13 16 10 18 2 11 8 20 9 3 7 > 22 1 -0.68 10 0.06 12 0.28 13 0.28 18 0.06 19 0.45 2 -0.68 20 0.45 21 0.06 25 0.28 27 0.28 28 0.66 29 0.28 3 -0.57 30 0.06 4 -0.57 5 -0.43 57 0.4 58 0.4 6 -0.56 7 -0.57 8 0.06 > 6.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 6 8 9 10 11 13 15 rings 6 9 11 16 17 22 24 rings 8 8 10 12 14 18 19 20 21 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 4 > 04631BA700000001 > 149.7618 > 55.855 > 11578080 2 17274237544277205344 12156800 1 12673303358137634677 12173636 292 18266455601757557847 12422481 6 18054762037290282642 12788726 201 18196359532806866507 13583140 156 18192729864392683059 14251751 93 18271799134148046731 14713325 29 17761220203705636086 14787075 74 17246672964010556939 15163728 17 18264791993288055196 15210252 30 17257111272059299997 15238133 3 17971191426289263720 1601671 61 18265615368863004944 16945 1 17170922943601739746 17093844 170 17912919483444868584 17921350 177 17901372412346120765 17980427 23 18263063548894851488 18769570 83 18117282454504519892 20775530 9 10231761089035067941 21864079 5 18334010605606521865 22149856 69 17917435260602515385 22907989 373 17689998259626480598 23559900 14 18058733494564256702 340366 18 18199474276726614191 474 4 17533489295204846260 57527585 21 18193842771991293861 5895379 119 18342446007164786624 6086070 43 17751054978109512295 6287921 2 18335713761997425109 633830 44 18260266364773208955 > 576.3 7.73 3.95 2.36 3.82 3.04 0.18 5.17 0.4 1.49 1.7 -1.17 -0.45 -1.51 > 1221.458 > 317 > 2 5 10 $$$$