@MOLECULE 2-hexanethiol 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 S -2.6531 0.5787 -0.0068 S.3 1 UNL11111111111111 -0.2465 2 C 0.1271 0.4160 -0.2314 C.3 1 UNL11111111111111 -0.2947 3 C 1.4503 -0.1962 0.2547 C.3 1 UNL11111111111111 -0.2706 4 C -1.0712 -0.3306 0.3593 C.3 1 UNL11111111111111 -0.0944 5 C 2.6451 0.5787 -0.3165 C.3 1 UNL11111111111111 -0.2499 6 C -1.2244 -1.7276 -0.2259 C.3 1 UNL11111111111111 -0.4502 7 C 3.9640 -0.0393 0.1481 C.3 1 UNL11111111111111 -0.4377 8 H 0.1064 1.4881 0.0452 H 1 UNL11111111111111 0.1406 9 H 0.0921 0.3934 -1.3391 H 1 UNL11111111111111 0.1540 10 H 1.4906 -0.1913 1.3596 H 1 UNL11111111111111 0.1371 11 H 1.5148 -1.2583 -0.0473 H 1 UNL11111111111111 0.1401 12 H -0.9690 -0.3938 1.4675 H 1 UNL11111111111111 0.1463 13 H 2.5995 0.5846 -1.4222 H 1 UNL11111111111111 0.1360 14 H 2.5951 1.6392 -0.0051 H 1 UNL11111111111111 0.1346 15 H -2.1125 -2.2499 0.1566 H 1 UNL11111111111111 0.1583 16 H -1.2954 -1.7183 -1.3223 H 1 UNL11111111111111 0.1587 17 H -0.3593 -2.3555 0.0291 H 1 UNL11111111111111 0.1520 18 H 4.8227 0.5095 -0.2543 H 1 UNL11111111111111 0.1413 19 H 4.0562 -1.0808 -0.1795 H 1 UNL11111111111111 0.1429 20 H 4.0494 -0.0278 1.2405 H 1 UNL11111111111111 0.1427 21 H -2.4011 1.7312 0.6247 H 1 UNL11111111111111 0.1594 @BOND 1 13 5 1 2 9 2 1 3 16 6 1 4 5 14 1 5 5 7 1 6 5 3 1 7 18 7 1 8 2 8 1 9 2 3 1 10 2 4 1 11 6 17 1 12 6 15 1 13 6 4 1 14 19 7 1 15 11 3 1 16 1 4 1 17 1 21 1 18 7 20 1 19 3 10 1 20 4 12 1