@MOLECULE 5,5-dimethylhexane-2-thione 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7488 -1.5713 -0.0004 C.3 1 UNL11111111 -0.4906 2 C 1.8613 -0.3708 -0.0003 C.2 1 UNL11111111 0.1423 3 S 2.4627 1.1164 -0.0001 S.2 1 UNL11111111 -0.2228 4 C 0.4076 -0.7214 0.0017 C.3 1 UNL11111111 -0.3198 5 C -0.5602 0.4663 -0.0051 C.3 1 UNL11111111 -0.2873 6 C -2.0487 0.0431 -0.0005 C.3 1 UNL11111111 0.1261 7 C -2.3835 -0.7709 1.2585 C.3 1 UNL11111111 -0.4668 8 C -2.8990 1.3281 -0.0020 C.3 1 UNL11111111 -0.4675 9 C -2.3889 -0.7793 -1.2525 C.3 1 UNL11111111 -0.4667 10 H 3.8244 -1.3302 0.0030 H 1 UNL11111111 0.1776 11 H 2.5715 -2.2052 0.8828 H 1 UNL11111111 0.1683 12 H 2.5764 -2.2016 -0.8874 H 1 UNL11111111 0.1685 13 H 0.1907 -1.3727 -0.8771 H 1 UNL11111111 0.1654 14 H 0.1920 -1.3609 0.8894 H 1 UNL11111111 0.1656 15 H -0.3715 1.1145 0.8739 H 1 UNL11111111 0.1537 16 H -0.3725 1.1029 -0.8927 H 1 UNL11111111 0.1534 17 H -2.0830 -0.2390 2.1674 H 1 UNL11111111 0.1468 18 H -3.4597 -0.9620 1.3301 H 1 UNL11111111 0.1457 19 H -1.8833 -1.7437 1.2601 H 1 UNL11111111 0.1395 20 H -2.6972 1.9400 -0.8871 H 1 UNL11111111 0.1463 21 H -3.9689 1.0974 0.0005 H 1 UNL11111111 0.1438 22 H -2.6935 1.9434 0.8801 H 1 UNL11111111 0.1464 23 H -1.8822 -1.7487 -1.2531 H 1 UNL11111111 0.1395 24 H -3.4645 -0.9776 -1.3144 H 1 UNL11111111 0.1457 25 H -2.0993 -0.2500 -2.1663 H 1 UNL11111111 0.1468 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1