@MOLECULE 7-methyloctane-4-thione 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.4580 -1.2314 -0.1340 C.3 1 UNL11111111 -0.4445 2 C 3.3799 -0.1546 -0.0007 C.3 1 UNL11111111 -0.2350 3 C 1.9853 -0.7773 -0.1512 C.3 1 UNL11111111 -0.3223 4 C 0.8255 0.1667 -0.0344 C.2 1 UNL11111111 0.1142 5 S 0.9700 1.7363 0.2544 S.2 1 UNL11111111 -0.2148 6 C -0.4852 -0.5395 -0.2169 C.3 1 UNL11111111 -0.3232 7 C -1.7403 0.3334 -0.1015 C.3 1 UNL11111111 -0.2728 8 C -3.0221 -0.4932 -0.3307 C.3 1 UNL11111111 -0.0628 9 C -3.2677 -1.4738 0.8221 C.3 1 UNL11111111 -0.4543 10 C -4.2192 0.4586 -0.4607 C.3 1 UNL11111111 -0.4556 11 H 4.3595 -2.0000 0.6401 H 1 UNL11111111 0.1416 12 H 4.4140 -1.7310 -1.1079 H 1 UNL11111111 0.1414 13 H 5.4599 -0.7968 -0.0358 H 1 UNL11111111 0.1453 14 H 3.4774 0.3523 0.9797 H 1 UNL11111111 0.1502 15 H 3.5396 0.6312 -0.7651 H 1 UNL11111111 0.1491 16 H 1.9340 -1.2995 -1.1344 H 1 UNL11111111 0.1618 17 H 1.8736 -1.5867 0.6069 H 1 UNL11111111 0.1622 18 H -0.4918 -1.0463 -1.2093 H 1 UNL11111111 0.1614 19 H -0.5557 -1.3662 0.5281 H 1 UNL11111111 0.1638 20 H -1.7867 0.8225 0.8903 H 1 UNL11111111 0.1541 21 H -1.7014 1.1577 -0.8412 H 1 UNL11111111 0.1527 22 H -2.9187 -1.0696 -1.2809 H 1 UNL11111111 0.1265 23 H -2.4725 -2.2217 0.8966 H 1 UNL11111111 0.1375 24 H -3.3238 -0.9523 1.7841 H 1 UNL11111111 0.1475 25 H -4.2111 -2.0141 0.6873 H 1 UNL11111111 0.1425 26 H -4.0857 1.1597 -1.2915 H 1 UNL11111111 0.1440 27 H -5.1475 -0.0928 -0.6423 H 1 UNL11111111 0.1419 28 H -4.3605 1.0490 0.4516 H 1 UNL11111111 0.1475 @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 7 8 1 8 8 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1