@MOLECULE 2,2,5-trimethylhexane-3-thione 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1794 0.0997 0.0094 C.3 1 UNL11111111 -0.0412 2 C 2.1288 -0.4265 1.4467 C.3 1 UNL11111111 -0.4582 3 C 3.3900 -0.4972 -0.7214 C.3 1 UNL11111111 -0.4590 4 C 0.8941 -0.2741 -0.7645 C.3 1 UNL11111111 -0.3399 5 C -0.3579 0.3590 -0.2368 C.2 1 UNL11111111 0.1050 6 S -0.4456 1.9453 0.0039 S.2 1 UNL11111111 -0.2296 7 C -1.5283 -0.5839 -0.0092 C.3 1 UNL11111111 0.0783 8 C -2.8153 0.1327 0.4279 C.3 1 UNL11111111 -0.4521 9 C -1.8253 -1.3228 -1.3289 C.3 1 UNL11111111 -0.4595 10 C -1.1476 -1.5928 1.0898 C.3 1 UNL11111111 -0.4575 11 H 2.2928 1.2117 0.0314 H 1 UNL11111111 0.1520 12 H 2.0402 -1.5171 1.4768 H 1 UNL11111111 0.1417 13 H 3.0368 -0.1551 1.9976 H 1 UNL11111111 0.1476 14 H 1.2796 -0.0077 1.9982 H 1 UNL11111111 0.1481 15 H 3.3260 -1.5881 -0.7899 H 1 UNL11111111 0.1430 16 H 3.4793 -0.1012 -1.7384 H 1 UNL11111111 0.1437 17 H 4.3217 -0.2578 -0.1962 H 1 UNL11111111 0.1474 18 H 1.0218 0.0178 -1.8332 H 1 UNL11111111 0.1685 19 H 0.8145 -1.3819 -0.7871 H 1 UNL11111111 0.1565 20 H -3.1624 0.8515 -0.3240 H 1 UNL11111111 0.1572 21 H -3.6281 -0.5856 0.5843 H 1 UNL11111111 0.1438 22 H -2.6861 0.6778 1.3705 H 1 UNL11111111 0.1585 23 H -1.0106 -1.9891 -1.6275 H 1 UNL11111111 0.1453 24 H -2.7260 -1.9408 -1.2339 H 1 UNL11111111 0.1544 25 H -2.0007 -0.6167 -2.1485 H 1 UNL11111111 0.1523 26 H -0.9741 -1.0887 2.0477 H 1 UNL11111111 0.1529 27 H -1.9503 -2.3229 1.2432 H 1 UNL11111111 0.1530 28 H -0.2411 -2.1553 0.8438 H 1 UNL11111111 0.1477 @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 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 8 20 1 20 8 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