@MOLECULE 2-methylhexane-2-thione 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8537 0.3825 -0.2372 C.3 1 UNL111 -0.4376 2 C 2.7088 -0.3947 0.4122 C.3 1 UNL111 -0.2505 3 C 1.3506 0.1240 -0.0838 C.3 1 UNL111 -0.2722 4 C 0.2081 -0.6617 0.5716 C.3 1 UNL111 -0.2965 5 C -1.1765 -0.4073 -0.0476 C.2 1 UNL111 0.0601 6 S -1.6196 1.3684 0.0903 S.2 1 UNL111 -0.0918 7 C -1.2236 -0.8443 -1.5099 C.3 1 UNL111 -0.4606 8 C -2.2356 -1.1748 0.7550 C.3 1 UNL111 -0.4638 9 H 3.7931 1.4521 -0.0063 H 1 UNL111 0.1444 10 H 4.8271 0.0249 0.1156 H 1 UNL111 0.1405 11 H 3.8407 0.2797 -1.3279 H 1 UNL111 0.1427 12 H 2.8095 -1.4733 0.1877 H 1 UNL111 0.1330 13 H 2.7682 -0.3061 1.5133 H 1 UNL111 0.1351 14 H 1.2649 1.2036 0.1452 H 1 UNL111 0.1459 15 H 1.3024 0.0402 -1.1852 H 1 UNL111 0.1403 16 H 0.4262 -1.7481 0.5026 H 1 UNL111 0.1458 17 H 0.1885 -0.4399 1.6582 H 1 UNL111 0.1509 18 H -2.2226 -0.7227 -1.9486 H 1 UNL111 0.1573 19 H -0.5254 -0.2806 -2.1421 H 1 UNL111 0.1551 20 H -0.9564 -1.9045 -1.6110 H 1 UNL111 0.1512 21 H -3.2463 -1.0513 0.3452 H 1 UNL111 0.1568 22 H -2.0231 -2.2528 0.7364 H 1 UNL111 0.1562 23 H -2.2654 -0.8777 1.8112 H 1 UNL111 0.1577 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1