@MOLECULE hexadiene 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.8283 0.5235 0.2680 C.3 1 UNL11111111111 -0.2655 2 C 2.8873 -0.3328 -0.4307 C.3 1 UNL11111111111 -0.4302 3 C 0.5339 -0.2157 0.3650 C.2 1 UNL11111111111 -0.1221 4 C -0.6411 0.3242 0.0132 C.2 1 UNL11111111111 -0.2013 5 C -1.8971 -0.4084 0.1168 C.2 1 UNL11111111111 -0.1173 6 C -3.0684 0.1102 -0.2655 C.2 1 UNL11111111111 -0.3170 7 H 0.6113 -1.2325 0.7475 H 1 UNL11111111111 0.1442 8 H -0.7092 1.3419 -0.3718 H 1 UNL11111111111 0.1516 9 H 1.7091 1.4857 -0.2698 H 1 UNL11111111111 0.1442 10 H 2.1738 0.7979 1.2881 H 1 UNL11111111111 0.1490 11 H 3.0986 -1.2503 0.1296 H 1 UNL11111111111 0.1435 12 H 2.5584 -0.6278 -1.4346 H 1 UNL11111111111 0.1480 13 H 3.8309 0.2128 -0.5398 H 1 UNL11111111111 0.1422 14 H -1.8320 -1.4187 0.5263 H 1 UNL11111111111 0.1427 15 H -4.0036 -0.4222 -0.1965 H 1 UNL11111111111 0.1434 16 H -3.1807 1.1017 -0.6745 H 1 UNL11111111111 0.1447 @BOND 1 12 2 1 2 16 6 1 3 13 2 1 4 2 11 1 5 2 1 1 6 8 4 1 7 9 1 1 8 6 15 1 9 6 5 2 10 4 5 1 11 4 3 2 12 5 14 1 13 1 3 1 14 1 10 1 15 3 7 1