@MOLECULE s-isopropyl pentanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0494 0.4593 0.0896 C.3 1 UNL111111111 -0.4393 2 C 3.8648 -0.5015 0.1911 C.3 1 UNL111111111 -0.2513 3 C 2.5489 0.2364 -0.0804 C.3 1 UNL111111111 -0.2507 4 C 1.3537 -0.7185 0.0395 C.3 1 UNL111111111 -0.3713 5 C 0.0802 0.0160 -0.2411 C.2 1 UNL111111111 0.4458 6 O 0.0087 1.1083 -0.7274 O.2 1 UNL111111111 -0.4365 7 S -1.4232 -0.9006 0.2110 S.3 1 UNL111111111 -0.1855 8 C -2.7664 0.3179 -0.2151 C.3 1 UNL111111111 -0.0593 9 C -4.0549 -0.4680 -0.4025 C.3 1 UNL111111111 -0.4575 10 C -2.8946 1.3647 0.8803 C.3 1 UNL111111111 -0.4574 11 H 4.9613 1.2836 0.8066 H 1 UNL111111111 0.1449 12 H 5.9958 -0.0534 0.2935 H 1 UNL111111111 0.1405 13 H 5.1237 0.9010 -0.9109 H 1 UNL111111111 0.1454 14 H 3.9918 -1.3332 -0.5275 H 1 UNL111111111 0.1341 15 H 3.8424 -0.9671 1.1947 H 1 UNL111111111 0.1342 16 H 2.4310 1.0831 0.6238 H 1 UNL111111111 0.1488 17 H 2.5670 0.6981 -1.0879 H 1 UNL111111111 0.1545 18 H 1.4685 -1.5639 -0.6750 H 1 UNL111111111 0.1794 19 H 1.3430 -1.1852 1.0477 H 1 UNL111111111 0.1776 20 H -2.4709 0.8124 -1.1740 H 1 UNL111111111 0.1637 21 H -4.3842 -0.9684 0.5179 H 1 UNL111111111 0.1566 22 H -4.8732 0.2012 -0.7055 H 1 UNL111111111 0.1556 23 H -3.9723 -1.2358 -1.1839 H 1 UNL111111111 0.1574 24 H -3.6966 2.0784 0.6455 H 1 UNL111111111 0.1530 25 H -3.1312 0.9297 1.8594 H 1 UNL111111111 0.1555 26 H -1.9741 1.9562 0.9939 H 1 UNL111111111 0.1618 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1