@MOLECULE S-isohexyl (1R,2R)-2-methylcyclobutanecarbothioate 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.2187 0.5470 -0.2415 C.3 1 UNL1 -0.0335 2 H -3.9083 1.2935 -0.9980 H 1 UNL1 0.0305 3 C -5.1752 1.1600 0.7579 C.3 1 UNL1 -0.0617 4 C -4.6894 -0.7938 -0.8764 C.3 1 UNL1 -0.0491 5 C -3.4504 -1.5146 -0.2886 C.3 1 UNL1 -0.0422 6 C -2.9958 -0.1951 0.3995 C.3 1 UNL1 0.0304 7 H -3.0554 -0.2367 1.5036 H 1 UNL1 0.0389 8 C -1.6731 0.3068 -0.0646 C.2 1 UNL1 0.1927 9 O -1.5024 1.2036 -0.8411 O.2 1 UNL1 -0.2849 10 S -0.2540 -0.5662 0.6596 S.3 1 UNL1 -0.0879 11 C 1.1448 0.3298 -0.1321 C.3 1 UNL1 0.0009 12 C 2.4654 -0.2205 0.3917 C.3 1 UNL1 -0.0434 13 C 3.6307 0.5398 -0.2611 C.3 1 UNL1 -0.0500 14 C 4.9932 0.0322 0.2479 C.3 1 UNL1 -0.0467 15 C 5.3367 -1.3300 -0.3656 C.3 1 UNL1 -0.0627 16 C 6.0858 1.0504 -0.1043 C.3 1 UNL1 -0.0627 17 H -5.5125 0.4350 1.5078 H 1 UNL1 0.0233 18 H -4.7098 1.9972 1.2941 H 1 UNL1 0.0233 19 H -6.0697 1.5520 0.2571 H 1 UNL1 0.0233 20 H -5.6474 -1.1615 -0.5023 H 1 UNL1 0.0268 21 H -4.7355 -0.7827 -1.9679 H 1 UNL1 0.0268 22 H -3.6794 -2.3236 0.4102 H 1 UNL1 0.0272 23 H -2.7592 -1.9065 -1.0408 H 1 UNL1 0.0272 24 H 1.0714 0.2202 -1.2307 H 1 UNL1 0.0381 25 H 1.0483 1.4128 0.0766 H 1 UNL1 0.0381 26 H 2.5322 -0.1231 1.4939 H 1 UNL1 0.0273 27 H 2.5609 -1.3038 0.1764 H 1 UNL1 0.0273 28 H 3.5813 0.4446 -1.3614 H 1 UNL1 0.0268 29 H 3.5344 1.6216 -0.0474 H 1 UNL1 0.0268 30 H 4.9488 -0.0731 1.3586 H 1 UNL1 0.0295 31 H 5.3977 -1.2741 -1.4578 H 1 UNL1 0.0232 32 H 6.3023 -1.6962 -0.0007 H 1 UNL1 0.0232 33 H 4.5839 -2.0849 -0.1156 H 1 UNL1 0.0232 34 H 5.8924 2.0229 0.3607 H 1 UNL1 0.0232 35 H 7.0685 0.7116 0.2407 H 1 UNL1 0.0232 36 H 6.1536 1.2067 -1.1862 H 1 UNL1 0.0232 @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