@MOLECULE 3-thiahexane 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.2660 0.0503 -0.0087 C.3 1 UNL111111111 -0.4290 2 C 1.9074 0.7294 0.0026 C.3 1 UNL111111111 -0.2893 3 S 0.5955 -0.5655 0.0064 S.3 1 UNL111111111 -0.0695 4 C -0.9303 0.4652 0.0021 C.3 1 UNL111111111 -0.3144 5 C -2.1480 -0.4559 -0.0095 C.3 1 UNL111111111 -0.2409 6 C -3.4346 0.3736 0.0001 C.3 1 UNL111111111 -0.4383 7 H 3.4239 -0.5895 0.8708 H 1 UNL111111111 0.1553 8 H 3.4138 -0.5759 -0.8996 H 1 UNL111111111 0.1552 9 H 4.0730 0.7962 -0.0072 H 1 UNL111111111 0.1474 10 H 1.7953 1.3720 0.8937 H 1 UNL111111111 0.1483 11 H 1.7847 1.3770 -0.8835 H 1 UNL111111111 0.1482 12 H -0.9419 1.1168 0.8931 H 1 UNL111111111 0.1506 13 H -0.9319 1.1260 -0.8822 H 1 UNL111111111 0.1505 14 H -2.1389 -1.1141 -0.9024 H 1 UNL111111111 0.1467 15 H -2.1398 -1.1358 0.8669 H 1 UNL111111111 0.1468 16 H -3.4973 1.0097 0.8901 H 1 UNL111111111 0.1439 17 H -3.5003 1.0239 -0.8791 H 1 UNL111111111 0.1438 18 H -4.3199 -0.2727 -0.0036 H 1 UNL111111111 0.1447 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1