@MOLECULE 4,7,7-trimethyloctane-4-thione 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.9796 1.0169 -1.3002 C.3 1 UNL111 -0.4657 2 C -2.7288 0.3798 0.0755 C.3 1 UNL111 0.1286 3 C -2.5922 1.4800 1.1382 C.3 1 UNL111 -0.4647 4 C -3.9312 -0.5148 0.4360 C.3 1 UNL111 -0.4695 5 C -1.4670 -0.5162 0.0397 C.3 1 UNL111 -0.2968 6 C -0.1717 0.2742 -0.1779 C.3 1 UNL111 -0.2901 7 C 1.0663 -0.5941 -0.4504 C.2 1 UNL111 0.0345 8 S 1.4135 -1.7325 0.9443 S.2 1 UNL111 -0.0913 9 C 0.8614 -1.4679 -1.6944 C.3 1 UNL111 -0.4602 10 C 2.3048 0.2955 -0.6846 C.3 1 UNL111 -0.2957 11 C 2.6666 1.2273 0.4793 C.3 1 UNL111 -0.2496 12 C 3.8606 2.1053 0.0982 C.3 1 UNL111 -0.4390 13 H -2.1694 1.6951 -1.5858 H 1 UNL111 0.1424 14 H -3.0652 0.2557 -2.0819 H 1 UNL111 0.1431 15 H -3.9069 1.5992 -1.3027 H 1 UNL111 0.1441 16 H -3.5329 2.0251 1.2668 H 1 UNL111 0.1433 17 H -2.3172 1.0594 2.1115 H 1 UNL111 0.1472 18 H -1.8275 2.2138 0.8645 H 1 UNL111 0.1430 19 H -4.0473 -1.3357 -0.2782 H 1 UNL111 0.1430 20 H -3.8163 -0.9536 1.4325 H 1 UNL111 0.1456 21 H -4.8649 0.0561 0.4344 H 1 UNL111 0.1438 22 H -1.4075 -1.0816 0.9904 H 1 UNL111 0.1523 23 H -1.5942 -1.2736 -0.7557 H 1 UNL111 0.1388 24 H -0.3043 0.9723 -1.0308 H 1 UNL111 0.1462 25 H 0.0056 0.9227 0.7045 H 1 UNL111 0.1496 26 H 1.7682 -2.0168 -1.9747 H 1 UNL111 0.1571 27 H 0.0581 -2.2038 -1.5741 H 1 UNL111 0.1565 28 H 0.5840 -0.8464 -2.5573 H 1 UNL111 0.1557 29 H 3.1830 -0.3343 -0.9337 H 1 UNL111 0.1526 30 H 2.1267 0.9083 -1.5933 H 1 UNL111 0.1463 31 H 1.8050 1.8676 0.7486 H 1 UNL111 0.1373 32 H 2.9118 0.6485 1.3899 H 1 UNL111 0.1423 33 H 4.1422 2.7691 0.9234 H 1 UNL111 0.1433 34 H 4.7406 1.5002 -0.1498 H 1 UNL111 0.1439 35 H 3.6366 2.7357 -0.7694 H 1 UNL111 0.1423 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 9 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 12 35 1