@MOLECULE S-isohexyl (1R,2S)-2-methylcyclobutanecarbothioate 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.8976 0.5867 0.7474 C.3 1 UNL1111111 -0.0538 2 H -4.1981 0.5303 1.8088 H 1 UNL1111111 0.1380 3 C -3.2745 1.9309 0.4407 C.3 1 UNL1111111 -0.4659 4 C -5.0375 0.1664 -0.2270 C.3 1 UNL1111111 -0.2947 5 C -4.2133 -1.0636 -0.6760 C.3 1 UNL1111111 -0.2574 6 C -3.0777 -0.6848 0.3180 C.3 1 UNL1111111 -0.2496 7 H -2.9820 -1.4149 1.1439 H 1 UNL1111111 0.1696 8 C -1.7718 -0.4004 -0.3372 C.2 1 UNL1111111 0.4408 9 O -1.6040 -0.2168 -1.5095 O.2 1 UNL1111111 -0.4355 10 S -0.3594 -0.3616 0.8078 S.3 1 UNL1111111 -0.1418 11 C 1.0270 0.0040 -0.3457 C.3 1 UNL1111111 -0.2880 12 C 2.3449 -0.0432 0.4176 C.3 1 UNL1111111 -0.2688 13 C 3.5063 0.2582 -0.5428 C.3 1 UNL1111111 -0.2873 14 C 4.8550 0.3043 0.2003 C.3 1 UNL1111111 -0.0587 15 C 5.3016 -1.1005 0.6210 C.3 1 UNL1111111 -0.4536 16 C 5.9187 0.9403 -0.7045 C.3 1 UNL1111111 -0.4554 17 H -3.9985 2.7422 0.5903 H 1 UNL1111111 0.1519 18 H -2.4156 2.1407 1.0910 H 1 UNL1111111 0.1572 19 H -2.9270 1.9998 -0.5992 H 1 UNL1111111 0.1610 20 H -5.9840 -0.0715 0.2619 H 1 UNL1111111 0.1390 21 H -5.2408 0.8876 -1.0228 H 1 UNL1111111 0.1487 22 H -4.6797 -2.0307 -0.4772 H 1 UNL1111111 0.1410 23 H -3.9114 -1.0411 -1.7305 H 1 UNL1111111 0.1626 24 H 1.0155 -0.7293 -1.1752 H 1 UNL1111111 0.1682 25 H 0.8639 0.9955 -0.8080 H 1 UNL1111111 0.1635 26 H 2.3531 0.6886 1.2503 H 1 UNL1111111 0.1471 27 H 2.5000 -1.0363 0.8854 H 1 UNL1111111 0.1498 28 H 3.5441 -0.4996 -1.3469 H 1 UNL1111111 0.1428 29 H 3.3297 1.2263 -1.0491 H 1 UNL1111111 0.1402 30 H 4.7425 0.9349 1.1151 H 1 UNL1111111 0.1291 31 H 5.4070 -1.7644 -0.2437 H 1 UNL1111111 0.1457 32 H 6.2693 -1.0716 1.1332 H 1 UNL1111111 0.1422 33 H 4.5823 -1.5621 1.3056 H 1 UNL1111111 0.1420 34 H 5.6488 1.9650 -0.9805 H 1 UNL1111111 0.1420 35 H 6.8916 0.9811 -0.2034 H 1 UNL1111111 0.1427 36 H 6.0500 0.3702 -1.6303 H 1 UNL1111111 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