@MOLECULE 1,6-hexanedithiol 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.0868 0.7123 -0.0020 C.3 1 UNL11111111 -0.3036 2 C -1.9228 -0.2751 -0.0017 C.3 1 UNL11111111 -0.2642 3 C -0.5898 0.4892 -0.0013 C.3 1 UNL11111111 -0.2713 4 C 0.5899 -0.4908 -0.0023 C.3 1 UNL11111111 -0.2713 5 C 1.9228 0.2739 -0.0033 C.3 1 UNL11111111 -0.2643 6 C 3.0872 -0.7125 -0.0015 C.3 1 UNL11111111 -0.3035 7 H 3.0420 -1.3679 0.8868 H 1 UNL11111111 0.1532 8 H -3.0413 1.3689 0.8853 H 1 UNL11111111 0.1532 9 H -1.9674 -0.9425 -0.8863 H 1 UNL11111111 0.1507 10 H -0.5311 1.1516 0.8830 H 1 UNL11111111 0.1404 11 H 0.5309 -1.1540 -0.8859 H 1 UNL11111111 0.1403 12 H 1.9663 0.9428 0.8803 H 1 UNL11111111 0.1507 13 S 4.6720 0.2268 0.0031 S.3 1 UNL11111111 -0.2063 14 S -4.6723 -0.2256 0.0027 S.3 1 UNL11111111 -0.2062 15 H -1.9676 -0.9427 0.8827 H 1 UNL11111111 0.1507 16 H -0.5313 1.1531 -0.8844 H 1 UNL11111111 0.1404 17 H 0.5321 -1.1538 0.8816 H 1 UNL11111111 0.1404 18 H 1.9669 0.9403 -0.8888 H 1 UNL11111111 0.1507 19 H 3.0455 -1.3665 -0.8908 H 1 UNL11111111 0.1531 20 H -3.0440 1.3649 -0.8923 H 1 UNL11111111 0.1531 21 H 5.5341 -0.7968 -0.0082 H 1 UNL11111111 0.1568 22 H -5.5334 0.7989 -0.0039 H 1 UNL11111111 0.1568 @BOND 1 14 22 1 2 14 1 1 3 9 2 1 4 15 2 1 5 1 2 1 6 1 20 1 7 1 8 1 8 2 3 1 9 11 4 1 10 17 4 1 11 3 4 1 12 3 10 1 13 3 16 1 14 4 5 1 15 7 6 1 16 19 6 1 17 5 6 1 18 5 18 1 19 5 12 1 20 6 13 1 21 21 13 1