B53GYP -OEChem-04042103003D 29 28 0 1 0 0 0 0 0999 V2000 -0.2785 0.2386 -1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 -1.1425 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 0.6605 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -1.8826 -0.9085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 0.2380 0.6925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -0.0474 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0468 -0.9368 0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7407 0.8763 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -0.9108 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -0.0941 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 1.7891 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 1.0257 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 0.1860 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 0.5962 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.5317 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 0.2880 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 1.5165 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -0.2961 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -1.6491 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -1.4438 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 2.3626 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 2.4990 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.2228 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -2.4858 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.3864 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -0.0877 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 1.7277 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 1.5697 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -1.6666 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END $$$$