@MOLECULE S-isohexyl ethanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.4970 -0.3826 -0.0277 C.3 1 UNL111111111111 -0.5351 2 C 3.1710 0.2879 -0.1167 C.2 1 UNL111111111111 0.4570 3 O 3.0039 1.4345 -0.4216 O.2 1 UNL111111111111 -0.4353 4 S 1.7601 -0.7854 0.2785 S.3 1 UNL111111111111 -0.1318 5 C 0.3516 0.3721 0.0344 C.3 1 UNL111111111111 -0.2944 6 C -0.9624 -0.3683 0.2528 C.3 1 UNL111111111111 -0.2701 7 C -2.1385 0.5906 0.0089 C.3 1 UNL111111111111 -0.2855 8 C -3.4943 -0.0942 0.2674 C.3 1 UNL111111111111 -0.0587 9 C -4.6069 0.9630 0.2780 C.3 1 UNL111111111111 -0.4552 10 C -3.7934 -1.1510 -0.8023 C.3 1 UNL111111111111 -0.4537 11 H 5.3133 0.3354 -0.2180 H 1 UNL111111111111 0.1855 12 H 4.6823 -0.8253 0.9637 H 1 UNL111111111111 0.1856 13 H 4.6041 -1.1906 -0.7693 H 1 UNL111111111111 0.1864 14 H 0.4539 1.2240 0.7334 H 1 UNL111111111111 0.1663 15 H 0.4054 0.8023 -0.9843 H 1 UNL111111111111 0.1678 16 H -1.0487 -1.2392 -0.4281 H 1 UNL111111111111 0.1503 17 H -1.0259 -0.7780 1.2807 H 1 UNL111111111111 0.1476 18 H -2.0405 1.4755 0.6666 H 1 UNL111111111111 0.1404 19 H -2.1056 0.9789 -1.0258 H 1 UNL111111111111 0.1426 20 H -3.4637 -0.5903 1.2672 H 1 UNL111111111111 0.1293 21 H -4.6690 1.4876 -0.6815 H 1 UNL111111111111 0.1456 22 H -5.5847 0.5069 0.4663 H 1 UNL111111111111 0.1428 23 H -4.4397 1.7134 1.0577 H 1 UNL111111111111 0.1423 24 H -4.7892 -1.5855 -0.6631 H 1 UNL111111111111 0.1430 25 H -3.7606 -0.7222 -1.8096 H 1 UNL111111111111 0.1458 26 H -3.0713 -1.9736 -0.7689 H 1 UNL111111111111 0.1414 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 6 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 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 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