@MOLECULE (5S)-5-methyloctane-4-thione 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1581 1.2095 0.5054 C.3 1 UNL11111111 -0.4438 2 C 3.1030 0.1232 0.2897 C.3 1 UNL11111111 -0.2354 3 C 1.7060 0.7505 0.1933 C.3 1 UNL11111111 -0.3207 4 C 0.5759 -0.1949 -0.0648 C.2 1 UNL11111111 0.0999 5 S 0.7029 -1.7917 -0.0096 S.2 1 UNL11111111 -0.2139 6 C -0.7135 0.5202 -0.4063 C.3 1 UNL11111111 -0.1364 7 H -0.6458 1.5888 -0.0712 H 1 UNL11111111 0.1447 8 C -0.8761 0.5085 -1.9338 C.3 1 UNL11111111 -0.4390 9 C -1.9391 -0.1043 0.2865 C.3 1 UNL11111111 -0.2723 10 C -3.1297 0.8652 0.2904 C.3 1 UNL11111111 -0.2509 11 C -4.3717 0.1864 0.8687 C.3 1 UNL11111111 -0.4389 12 H 3.9840 1.7630 1.4343 H 1 UNL11111111 0.1420 13 H 5.1619 0.7736 0.5695 H 1 UNL11111111 0.1450 14 H 4.1695 1.9334 -0.3165 H 1 UNL11111111 0.1412 15 H 3.3350 -0.4493 -0.6297 H 1 UNL11111111 0.1471 16 H 3.1460 -0.6087 1.1206 H 1 UNL11111111 0.1517 17 H 1.4958 1.3075 1.1370 H 1 UNL11111111 0.1660 18 H 1.7218 1.5325 -0.6012 H 1 UNL11111111 0.1619 19 H -1.0498 -0.5063 -2.3152 H 1 UNL11111111 0.1607 20 H -1.7343 1.1176 -2.2410 H 1 UNL11111111 0.1498 21 H 0.0106 0.9056 -2.4399 H 1 UNL11111111 0.1444 22 H -2.2263 -1.0492 -0.2149 H 1 UNL11111111 0.1576 23 H -1.6915 -0.3820 1.3289 H 1 UNL11111111 0.1445 24 H -2.8835 1.7687 0.8792 H 1 UNL11111111 0.1315 25 H -3.3407 1.2196 -0.7362 H 1 UNL11111111 0.1344 26 H -4.1947 -0.1731 1.8887 H 1 UNL11111111 0.1447 27 H -5.2214 0.8766 0.9053 H 1 UNL11111111 0.1397 28 H -4.6743 -0.6764 0.2640 H 1 UNL11111111 0.1448 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1