@MOLECULE 2,5-dimethylhexane-3-thione 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.2782 0.9545 -0.0938 C.3 1 UNL111 -0.1119 2 C 2.1911 0.9816 1.1345 C.3 1 UNL111 -0.4422 3 C 2.1068 1.1144 -1.3784 C.3 1 UNL111 -0.4412 4 C 0.4587 -0.3061 -0.2141 C.2 1 UNL111 0.1132 5 S 0.9605 -1.7572 0.2520 S.2 1 UNL111 -0.2214 6 C -0.8825 -0.1131 -0.8541 C.3 1 UNL111 -0.3461 7 C -2.0166 -0.0645 0.1979 C.3 1 UNL111 -0.0391 8 C -1.8523 1.1285 1.1435 C.3 1 UNL111 -0.4620 9 C -3.3653 0.0213 -0.5271 C.3 1 UNL111 -0.4569 10 H 0.5814 1.8333 -0.0143 H 1 UNL111 0.1486 11 H 2.6906 1.9527 1.2284 H 1 UNL111 0.1441 12 H 1.6307 0.8087 2.0604 H 1 UNL111 0.1482 13 H 2.9797 0.2192 1.0824 H 1 UNL111 0.1642 14 H 1.4763 1.1073 -2.2737 H 1 UNL111 0.1440 15 H 2.6596 2.0610 -1.3693 H 1 UNL111 0.1507 16 H 2.8452 0.3095 -1.4843 H 1 UNL111 0.1590 17 H -0.9098 0.8124 -1.4652 H 1 UNL111 0.1549 18 H -1.1030 -0.9320 -1.5746 H 1 UNL111 0.1693 19 H -1.9930 -1.0083 0.7972 H 1 UNL111 0.1456 20 H -1.8177 2.0775 0.5985 H 1 UNL111 0.1444 21 H -2.6884 1.1890 1.8502 H 1 UNL111 0.1495 22 H -0.9346 1.0480 1.7374 H 1 UNL111 0.1470 23 H -3.5252 -0.8432 -1.1811 H 1 UNL111 0.1458 24 H -4.1957 0.0462 0.1878 H 1 UNL111 0.1474 25 H -3.4374 0.9235 -1.1434 H 1 UNL111 0.1448 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 6 17 1 17 6 18 1 18 7 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