@MOLECULE 3-methylhexane-3-thione 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0903 1.5023 0.7639 C.3 1 UNL111 -0.4358 2 C -0.8608 1.3839 -0.1341 C.3 1 UNL111 -0.2745 3 C -0.4490 -0.0536 -0.5046 C.2 1 UNL111 0.0359 4 S -0.8464 -1.2850 0.7966 S.2 1 UNL111 -0.0874 5 C -1.1661 -0.4780 -1.7936 C.3 1 UNL111 -0.4635 6 C 1.0783 -0.1431 -0.7284 C.3 1 UNL111 -0.2975 7 C 1.9222 0.2140 0.5048 C.3 1 UNL111 -0.2525 8 C 3.3990 0.3423 0.1353 C.3 1 UNL111 -0.4392 9 H -1.8838 1.1826 1.7925 H 1 UNL111 0.1565 10 H -2.4218 2.5464 0.8275 H 1 UNL111 0.1414 11 H -2.9382 0.9184 0.3886 H 1 UNL111 0.1461 12 H -1.0383 1.9530 -1.0707 H 1 UNL111 0.1426 13 H -0.0151 1.9094 0.3585 H 1 UNL111 0.1464 14 H -2.2544 -0.3513 -1.7173 H 1 UNL111 0.1555 15 H -0.8365 0.1289 -2.6493 H 1 UNL111 0.1499 16 H -0.9776 -1.5260 -2.0625 H 1 UNL111 0.1591 17 H 1.3612 -1.1532 -1.0919 H 1 UNL111 0.1521 18 H 1.3438 0.5424 -1.5607 H 1 UNL111 0.1491 19 H 1.5702 1.1621 0.9571 H 1 UNL111 0.1401 20 H 1.8071 -0.5497 1.2959 H 1 UNL111 0.1445 21 H 3.7887 -0.5890 -0.2882 H 1 UNL111 0.1445 22 H 3.5657 1.1358 -0.6007 H 1 UNL111 0.1424 23 H 4.0057 0.5811 1.0180 H 1 UNL111 0.1445 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 3 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 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1