@MOLECULE S-isohexyl (1S,2S)-2-methylcyclobutanecarbothioate 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.2184 0.6092 0.0831 C.3 1 UNL11 -0.0639 2 H 3.9444 1.5739 -0.3857 H 1 UNL11 0.1575 3 C 5.0843 0.8300 1.3043 C.3 1 UNL11 -0.4559 4 C 4.7682 -0.4230 -0.9440 C.3 1 UNL11 -0.2955 5 C 3.5041 -1.2975 -0.7517 C.3 1 UNL11 -0.2541 6 C 2.9727 -0.3101 0.3268 C.3 1 UNL11 -0.2471 7 H 2.9623 -0.7443 1.3452 H 1 UNL11 0.1757 8 C 1.6675 0.3242 -0.0068 C.2 1 UNL11 0.4291 9 O 1.5117 1.4604 -0.3535 O.2 1 UNL11 -0.4302 10 S 0.2477 -0.7971 0.1672 S.3 1 UNL11 -0.1369 11 C -1.1537 0.3090 -0.2774 C.3 1 UNL11 -0.2889 12 C -2.4684 -0.4156 -0.0146 C.3 1 UNL11 -0.2702 13 C -3.6447 0.5341 -0.2901 C.3 1 UNL11 -0.2867 14 C -5.0000 -0.1868 -0.1580 C.3 1 UNL11 -0.0584 15 C -5.2774 -0.5832 1.2967 C.3 1 UNL11 -0.4539 16 C -6.1185 0.7308 -0.6699 C.3 1 UNL11 -0.4555 17 H 6.0139 1.3503 1.0399 H 1 UNL11 0.1506 18 H 4.5682 1.4459 2.0523 H 1 UNL11 0.1522 19 H 5.3656 -0.1117 1.7900 H 1 UNL11 0.1472 20 H 4.9004 -0.0271 -1.9534 H 1 UNL11 0.1435 21 H 5.7019 -0.9051 -0.6462 H 1 UNL11 0.1434 22 H 2.8796 -1.3867 -1.6458 H 1 UNL11 0.1501 23 H 3.6962 -2.3058 -0.3753 H 1 UNL11 0.1463 24 H -1.0835 1.2435 0.3125 H 1 UNL11 0.1682 25 H -1.0625 0.6059 -1.3390 H 1 UNL11 0.1636 26 H -2.5615 -1.3177 -0.6519 H 1 UNL11 0.1469 27 H -2.5252 -0.7761 1.0327 H 1 UNL11 0.1508 28 H -3.6081 1.3953 0.4025 H 1 UNL11 0.1424 29 H -3.5517 0.9599 -1.3074 H 1 UNL11 0.1400 30 H -4.9803 -1.1098 -0.7860 H 1 UNL11 0.1291 31 H -5.2322 0.2841 1.9640 H 1 UNL11 0.1458 32 H -6.2719 -1.0295 1.4034 H 1 UNL11 0.1426 33 H -4.5500 -1.3173 1.6589 H 1 UNL11 0.1418 34 H -5.9625 1.0058 -1.7183 H 1 UNL11 0.1422 35 H -7.0955 0.2407 -0.6013 H 1 UNL11 0.1426 36 H -6.1744 1.6568 -0.0878 H 1 UNL11 0.1455 @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 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1