B97HEF -OEChem-04022106223D 43 45 0 0 0 0 0 0 0999 V2000 2.8622 0.9747 1.5501 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 1.3053 0.2177 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 2.7815 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.8043 1.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -2.0925 -0.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -1.3140 0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -2.3859 0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -3.1586 -0.7926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -4.1873 -0.7034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 3.1400 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 2.2487 -2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 1.8865 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 3.3030 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 2.6324 -2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 2.6844 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -0.5325 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -1.4702 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -2.1928 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -1.2272 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -0.9037 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -0.6954 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -3.1953 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -0.0484 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 0.1598 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 0.4833 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 3.1062 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 4.1865 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 1.1972 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 2.3258 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 4.0400 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 2.5284 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 3.6683 -3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.9850 -3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 2.8295 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -1.0310 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -0.2855 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -2.6905 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 -1.3106 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -0.9523 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 0.2041 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 0.5679 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -4.8196 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -4.2526 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 17 2 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$