@MOLECULE S-isohexyl (2S)-2-methylbutanethioate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5570 -0.5428 0.1772 C.3 1 UNL11111111 -0.4345 2 C 4.2134 0.0065 0.6508 C.3 1 UNL11111111 -0.2489 3 C 3.1770 0.0250 -0.4901 C.3 1 UNL11111111 -0.1746 4 H 3.1980 -0.9642 -1.0117 H 1 UNL11111111 0.1660 5 C 3.4623 1.1291 -1.5106 C.3 1 UNL11111111 -0.4377 6 C 1.8291 0.3128 0.1298 C.2 1 UNL11111111 0.4219 7 O 1.5392 1.3398 0.6731 O.2 1 UNL11111111 -0.4324 8 S 0.6449 -1.0580 0.0146 S.3 1 UNL11111111 -0.1402 9 C -0.8602 -0.3942 0.8297 C.3 1 UNL11111111 -0.2976 10 C -2.0056 -0.2562 -0.1673 C.3 1 UNL11111111 -0.2684 11 C -3.2663 0.2465 0.5531 C.3 1 UNL11111111 -0.2893 12 C -4.4737 0.3159 -0.4022 C.3 1 UNL11111111 -0.0571 13 C -4.9902 -1.0873 -0.7418 C.3 1 UNL11111111 -0.4543 14 C -5.5948 1.1386 0.2468 C.3 1 UNL11111111 -0.4555 15 H 5.4611 -1.5595 -0.2208 H 1 UNL11111111 0.1448 16 H 5.9959 0.0812 -0.6096 H 1 UNL11111111 0.1445 17 H 6.2790 -0.5811 1.0017 H 1 UNL11111111 0.1442 18 H 3.8381 -0.6101 1.4923 H 1 UNL11111111 0.1431 19 H 4.3388 1.0287 1.0606 H 1 UNL11111111 0.1527 20 H 3.4202 2.1253 -1.0480 H 1 UNL11111111 0.1629 21 H 4.4603 1.0138 -1.9495 H 1 UNL11111111 0.1526 22 H 2.7370 1.1170 -2.3329 H 1 UNL11111111 0.1499 23 H -1.1278 -1.0868 1.6499 H 1 UNL11111111 0.1615 24 H -0.6311 0.5832 1.3038 H 1 UNL11111111 0.1794 25 H -1.7413 0.4463 -0.9829 H 1 UNL11111111 0.1488 26 H -2.2200 -1.2242 -0.6623 H 1 UNL11111111 0.1477 27 H -3.5058 -0.4072 1.4114 H 1 UNL11111111 0.1398 28 H -3.0729 1.2490 0.9809 H 1 UNL11111111 0.1419 29 H -4.1589 0.8226 -1.3460 H 1 UNL11111111 0.1303 30 H -4.2239 -1.6877 -1.2436 H 1 UNL11111111 0.1417 31 H -5.2976 -1.6304 0.1583 H 1 UNL11111111 0.1448 32 H -5.8570 -1.0391 -1.4097 H 1 UNL11111111 0.1422 33 H -5.2746 2.1678 0.4410 H 1 UNL11111111 0.1430 34 H -6.4774 1.1863 -0.4001 H 1 UNL11111111 0.1424 35 H -5.9101 0.7031 1.2009 H 1 UNL11111111 0.1444 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 5 20 1 20 5 21 1 21 5 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1