@MOLECULE S-[(1S,2R)-2-methylcyclobutyl] 5-methylhexanethioate 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.9258 0.1631 -0.1813 C.3 1 UNL11111111 -0.0584 2 C -6.1648 -0.7259 -0.0097 C.3 1 UNL11111111 -0.4588 3 C -5.0539 1.4060 0.7070 C.3 1 UNL11111111 -0.4543 4 C -3.6589 -0.6399 0.1729 C.3 1 UNL11111111 -0.2906 5 C -2.3905 0.0605 -0.3254 C.3 1 UNL11111111 -0.2507 6 C -1.1444 -0.7437 0.0691 C.3 1 UNL11111111 -0.3660 7 C 0.0910 -0.0530 -0.4180 C.2 1 UNL11111111 0.4456 8 O 0.1351 0.7285 -1.3239 O.2 1 UNL11111111 -0.4334 9 S 1.5936 -0.5286 0.4925 S.3 1 UNL11111111 -0.1445 10 C 2.8964 0.4255 -0.3456 C.3 1 UNL11111111 -0.1705 11 H 2.5158 0.7775 -1.3247 H 1 UNL11111111 0.1743 12 C 4.2958 -0.2615 -0.4662 C.3 1 UNL11111111 -0.0790 13 H 4.6422 -0.2636 -1.5181 H 1 UNL11111111 0.1388 14 C 4.4871 -1.6350 0.1392 C.3 1 UNL11111111 -0.4524 15 C 4.9187 0.9027 0.3635 C.3 1 UNL11111111 -0.2946 16 C 3.5233 1.5610 0.5017 C.3 1 UNL11111111 -0.2770 17 H -4.8626 0.4865 -1.2485 H 1 UNL11111111 0.1323 18 H -7.0810 -0.1803 -0.2605 H 1 UNL11111111 0.1446 19 H -6.1199 -1.6072 -0.6579 H 1 UNL11111111 0.1414 20 H -6.2656 -1.0786 1.0221 H 1 UNL11111111 0.1438 21 H -4.1911 2.0712 0.5927 H 1 UNL11111111 0.1449 22 H -5.9491 1.9838 0.4529 H 1 UNL11111111 0.1427 23 H -5.1255 1.1376 1.7662 H 1 UNL11111111 0.1434 24 H -3.6093 -0.7940 1.2666 H 1 UNL11111111 0.1395 25 H -3.7251 -1.6509 -0.2717 H 1 UNL11111111 0.1370 26 H -2.4263 0.1924 -1.4254 H 1 UNL11111111 0.1544 27 H -2.3259 1.0848 0.0907 H 1 UNL11111111 0.1485 28 H -1.1326 -0.9007 1.1686 H 1 UNL11111111 0.1767 29 H -1.1941 -1.7645 -0.3731 H 1 UNL11111111 0.1789 30 H 3.8820 -2.3940 -0.3740 H 1 UNL11111111 0.1557 31 H 5.5361 -1.9499 0.0612 H 1 UNL11111111 0.1468 32 H 4.2256 -1.6693 1.2043 H 1 UNL11111111 0.1547 33 H 5.3674 0.5929 1.3100 H 1 UNL11111111 0.1453 34 H 5.6537 1.5003 -0.1797 H 1 UNL11111111 0.1411 35 H 3.4372 2.5528 0.0463 H 1 UNL11111111 0.1467 36 H 3.1659 1.6437 1.5328 H 1 UNL11111111 0.1531 @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 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 12 13 1 13 12 14 1 14 12 15 1 15 15 16 1 16 10 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1