@MOLECULE (5R)-2,5-dimethyloctane-4-thione 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.4003 0.7937 0.2968 C.3 1 UNL1 -0.0425 2 C -1.4671 1.9909 0.4951 C.3 1 UNL1 -0.0624 3 C -3.7397 1.2645 -0.2836 C.3 1 UNL1 -0.0624 4 C -1.7823 -0.2578 -0.6564 C.3 1 UNL1 -0.0221 5 C -0.4889 -0.7942 -0.1238 C.2 1 UNL1 -0.0226 6 S -0.4556 -1.9520 0.9873 S.2 1 UNL1 -0.0610 7 C 0.7430 -0.1856 -0.7466 C.3 1 UNL1 -0.0158 8 H 0.4760 0.8179 -1.1764 H 1 UNL1 0.0348 9 C 1.1912 -1.0955 -1.9005 C.3 1 UNL1 -0.0582 10 C 1.8813 0.0353 0.2660 C.3 1 UNL1 -0.0465 11 C 2.9424 0.9934 -0.2939 C.3 1 UNL1 -0.0554 12 C 3.9832 1.3266 0.7747 C.3 1 UNL1 -0.0653 13 H -2.5881 0.3121 1.2885 H 1 UNL1 0.0299 14 H -1.9242 2.7427 1.1489 H 1 UNL1 0.0232 15 H -0.5209 1.6924 0.9608 H 1 UNL1 0.0232 16 H -1.2305 2.4833 -0.4536 H 1 UNL1 0.0232 17 H -4.4330 0.4288 -0.4268 H 1 UNL1 0.0232 18 H -4.2281 1.9813 0.3864 H 1 UNL1 0.0232 19 H -3.6103 1.7589 -1.2520 H 1 UNL1 0.0232 20 H -2.5226 -1.0740 -0.8097 H 1 UNL1 0.0318 21 H -1.6494 0.1918 -1.6618 H 1 UNL1 0.0318 22 H 0.3717 -1.2977 -2.5984 H 1 UNL1 0.0236 23 H 2.0043 -0.6317 -2.4707 H 1 UNL1 0.0236 24 H 1.5633 -2.0605 -1.5344 H 1 UNL1 0.0236 25 H 1.4765 0.4475 1.2105 H 1 UNL1 0.0271 26 H 2.3535 -0.9281 0.5394 H 1 UNL1 0.0271 27 H 3.4366 0.5404 -1.1738 H 1 UNL1 0.0263 28 H 2.4673 1.9237 -0.6579 H 1 UNL1 0.0263 29 H 4.7579 1.9930 0.3800 H 1 UNL1 0.0230 30 H 3.5274 1.8265 1.6368 H 1 UNL1 0.0230 31 H 4.4823 0.4238 1.1443 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