@MOLECULE s-propyl propanethioate 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.7702 0.3749 -0.0037 C.3 1 UNL111111111 -0.4191 2 C 2.5953 -0.5998 -0.0050 C.3 1 UNL111111111 -0.3450 3 C 1.2979 0.1489 0.0022 C.2 1 UNL111111111 0.4410 4 O 1.1807 1.3399 0.0047 O.2 1 UNL111111111 -0.4275 5 S -0.1759 -0.9212 0.0048 S.3 1 UNL111111111 -0.1545 6 C -1.5301 0.3243 -0.0026 C.3 1 UNL111111111 -0.2887 7 C -2.8786 -0.3874 -0.0048 C.3 1 UNL111111111 -0.2477 8 C -4.0072 0.6471 -0.0010 C.3 1 UNL111111111 -0.4371 9 H 4.7296 -0.1531 -0.0282 H 1 UNL111111111 0.1454 10 H 3.7345 1.0488 -0.8706 H 1 UNL111111111 0.1580 11 H 3.7609 1.0145 0.8892 H 1 UNL111111111 0.1572 12 H 2.6564 -1.2663 -0.8940 H 1 UNL111111111 0.1763 13 H 2.6620 -1.2768 0.8755 H 1 UNL111111111 0.1762 14 H -1.4254 0.9838 0.8801 H 1 UNL111111111 0.1669 15 H -1.4203 0.9778 -0.8890 H 1 UNL111111111 0.1666 16 H -2.9829 -1.0457 -0.8913 H 1 UNL111111111 0.1461 17 H -2.9832 -1.0507 0.8778 H 1 UNL111111111 0.1462 18 H -4.9888 0.1596 -0.0148 H 1 UNL111111111 0.1456 19 H -3.9686 1.2815 0.8921 H 1 UNL111111111 0.1470 20 H -3.9558 1.3055 -0.8760 H 1 UNL111111111 0.1471 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1