@MOLECULE (5S)-2,5-dimethyloctane-4-thione 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.3889 0.8058 -0.2890 C.3 1 UNL1 -0.0425 2 C -3.7306 1.2776 0.2852 C.3 1 UNL1 -0.0624 3 C -1.4509 2.0024 -0.4677 C.3 1 UNL1 -0.0624 4 C -1.7824 -0.2584 0.6570 C.3 1 UNL1 -0.0221 5 C -0.4920 -0.8005 0.1230 C.2 1 UNL1 -0.0226 6 S -0.4646 -1.9532 -0.9934 S.2 1 UNL1 -0.0610 7 C 0.7440 -0.2027 0.7482 C.3 1 UNL1 -0.0158 8 H 0.4779 0.7883 1.2056 H 1 UNL1 0.0348 9 C 1.2100 -1.1386 1.8736 C.3 1 UNL1 -0.0582 10 C 1.8685 0.0477 -0.2733 C.3 1 UNL1 -0.0465 11 C 2.9415 0.9829 0.3023 C.3 1 UNL1 -0.0554 12 C 3.9625 1.3560 -0.7726 C.3 1 UNL1 -0.0653 13 H -2.5712 0.3355 -1.2871 H 1 UNL1 0.0299 14 H -4.2106 2.0012 -0.3835 H 1 UNL1 0.0232 15 H -4.4283 0.4435 0.4173 H 1 UNL1 0.0232 16 H -3.6061 1.7658 1.2576 H 1 UNL1 0.0232 17 H -0.5053 1.7083 -0.9373 H 1 UNL1 0.0232 18 H -1.9048 2.7654 -1.1110 H 1 UNL1 0.0232 19 H -1.2142 2.4798 0.4886 H 1 UNL1 0.0232 20 H -1.6487 0.1809 1.6667 H 1 UNL1 0.0318 21 H -2.5299 -1.0698 0.8007 H 1 UNL1 0.0318 22 H 2.0269 -0.6843 2.4460 H 1 UNL1 0.0236 23 H 0.3998 -1.3626 2.5759 H 1 UNL1 0.0236 24 H 1.5827 -2.0924 1.4790 H 1 UNL1 0.0236 25 H 2.3330 -0.9080 -0.5848 H 1 UNL1 0.0271 26 H 1.4508 0.4914 -1.1976 H 1 UNL1 0.0271 27 H 2.4749 1.8990 0.7107 H 1 UNL1 0.0263 28 H 3.4521 0.4959 1.1543 H 1 UNL1 0.0263 29 H 4.7594 1.9853 -0.3619 H 1 UNL1 0.0230 30 H 4.4344 0.4654 -1.2035 H 1 UNL1 0.0230 31 H 3.4958 1.9108 -1.5944 H 1 UNL1 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1