@MOLECULE 4-methyl-1-pentanethiol 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.1903 0.0780 -0.3570 C.3 1 UNL1111 -0.0572 2 C -3.4271 -0.7932 -0.0958 C.3 1 UNL1111 -0.4555 3 C -2.3851 1.4583 0.2817 C.3 1 UNL1111 -0.4532 4 C -0.9424 -0.6280 0.2069 C.3 1 UNL1111 -0.2901 5 C 0.3542 0.0767 -0.2199 C.3 1 UNL1111 -0.2660 6 C 1.5578 -0.6736 0.3448 C.3 1 UNL1111 -0.3026 7 S 3.0983 0.2277 -0.1121 S.3 1 UNL1111 -0.2066 8 H -2.0668 0.2048 -1.4594 H 1 UNL1111 0.1306 9 H -4.3338 -0.3200 -0.4877 H 1 UNL1111 0.1436 10 H -3.3364 -1.7744 -0.5726 H 1 UNL1111 0.1414 11 H -3.5807 -0.9581 0.9758 H 1 UNL1111 0.1446 12 H -1.5638 2.1379 0.0309 H 1 UNL1111 0.1431 13 H -3.3140 1.9260 -0.0633 H 1 UNL1111 0.1435 14 H -2.4367 1.3915 1.3736 H 1 UNL1111 0.1449 15 H -1.0060 -0.6733 1.3091 H 1 UNL1111 0.1400 16 H -0.9265 -1.6787 -0.1398 H 1 UNL1111 0.1377 17 H 0.4019 0.1322 -1.3257 H 1 UNL1111 0.1494 18 H 0.3401 1.1274 0.1359 H 1 UNL1111 0.1525 19 H 1.4858 -0.7516 1.4443 H 1 UNL1111 0.1524 20 H 1.5972 -1.7030 -0.0537 H 1 UNL1111 0.1522 21 H 3.9987 -0.5634 0.4825 H 1 UNL1111 0.1554 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 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