@MOLECULE 1-ethylsulfanyl-4-methyl-pentane 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.7712 0.0953 0.0997 C.3 1 UNL11111111 -0.4298 2 C 3.4457 -0.5978 0.3636 C.3 1 UNL11111111 -0.2919 3 S 2.0793 0.4401 -0.3096 S.3 1 UNL11111111 -0.0643 4 C 0.6090 -0.5624 0.1657 C.3 1 UNL11111111 -0.3150 5 C -0.6542 0.1782 -0.2644 C.3 1 UNL11111111 -0.2626 6 C -1.8981 -0.6123 0.1707 C.3 1 UNL11111111 -0.2878 7 C -3.1964 0.0720 -0.2993 C.3 1 UNL11111111 -0.0581 8 C -4.3793 -0.8892 -0.1203 C.3 1 UNL11111111 -0.4568 9 C -3.4540 1.3632 0.4859 C.3 1 UNL11111111 -0.4538 10 H 4.8365 1.0774 0.5880 H 1 UNL11111111 0.1551 11 H 5.6071 -0.5066 0.4828 H 1 UNL11111111 0.1475 12 H 4.9578 0.2511 -0.9719 H 1 UNL11111111 0.1550 13 H 3.4207 -1.5929 -0.1146 H 1 UNL11111111 0.1483 14 H 3.2929 -0.7536 1.4462 H 1 UNL11111111 0.1482 15 H 0.6649 -1.5548 -0.3148 H 1 UNL11111111 0.1503 16 H 0.6116 -0.7294 1.2568 H 1 UNL11111111 0.1501 17 H -0.6877 1.1950 0.1772 H 1 UNL11111111 0.1507 18 H -0.6729 0.3254 -1.3627 H 1 UNL11111111 0.1481 19 H -1.8502 -1.6377 -0.2418 H 1 UNL11111111 0.1373 20 H -1.9117 -0.7279 1.2697 H 1 UNL11111111 0.1396 21 H -3.1000 0.3223 -1.3831 H 1 UNL11111111 0.1303 22 H -4.5079 -1.1733 0.9295 H 1 UNL11111111 0.1445 23 H -5.3163 -0.4300 -0.4531 H 1 UNL11111111 0.1433 24 H -4.2405 -1.8081 -0.6991 H 1 UNL11111111 0.1414 25 H -3.5218 1.1715 1.5617 H 1 UNL11111111 0.1444 26 H -2.6523 2.0931 0.3308 H 1 UNL11111111 0.1440 27 H -4.3919 1.8357 0.1759 H 1 UNL11111111 0.1420 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1