@MOLECULE s-ethyl 2-methylpentanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9297 0.5137 -0.3791 C.3 1 UNL11111111 -0.1773 2 H 0.9262 0.2424 -1.4640 H 1 UNL11111111 0.1657 3 C 1.0823 2.0307 -0.2443 C.3 1 UNL11111111 -0.4382 4 C 2.0701 -0.2488 0.3201 C.3 1 UNL11111111 -0.2696 5 C 3.3724 -0.1753 -0.4858 C.3 1 UNL11111111 -0.2459 6 C 4.4864 -0.9443 0.2245 C.3 1 UNL11111111 -0.4407 7 C -0.3623 0.1315 0.3051 C.2 1 UNL11111111 0.4243 8 O -0.5477 0.2027 1.4860 O.2 1 UNL11111111 -0.4340 9 S -1.6588 -0.4669 -0.8156 S.3 1 UNL11111111 -0.1403 10 C -3.0783 -0.7732 0.3108 C.3 1 UNL11111111 -0.2755 11 C -4.1768 0.2535 0.1070 C.3 1 UNL11111111 -0.4350 12 H 0.2800 2.5670 -0.7649 H 1 UNL11111111 0.1516 13 H 1.0644 2.3457 0.8081 H 1 UNL11111111 0.1616 14 H 2.0338 2.3711 -0.6697 H 1 UNL11111111 0.1539 15 H 2.2248 0.1558 1.3399 H 1 UNL11111111 0.1565 16 H 1.7830 -1.3093 0.4642 H 1 UNL11111111 0.1456 17 H 3.2171 -0.5872 -1.5013 H 1 UNL11111111 0.1351 18 H 3.6757 0.8792 -0.6281 H 1 UNL11111111 0.1351 19 H 4.6980 -0.5212 1.2133 H 1 UNL11111111 0.1451 20 H 4.2207 -1.9980 0.3670 H 1 UNL11111111 0.1450 21 H 5.4183 -0.9159 -0.3506 H 1 UNL11111111 0.1407 22 H -3.4451 -1.7973 0.1070 H 1 UNL11111111 0.1596 23 H -2.7242 -0.7676 1.3638 H 1 UNL11111111 0.1776 24 H -3.8396 1.2768 0.3227 H 1 UNL11111111 0.1562 25 H -4.5726 0.2498 -0.9173 H 1 UNL11111111 0.1525 26 H -5.0248 0.0543 0.7781 H 1 UNL11111111 0.1505 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 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 6 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1