@MOLECULE 3,3-dimethyl-1-[(S)-[(1R)-1-methylbutyl]sulfinyl]butane 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.9120 1.1556 -0.3250 C.3 1 UNL11111111 -0.4675 2 C -3.3786 -0.1803 0.2156 C.3 1 UNL11111111 0.1280 3 C -3.2649 -0.1105 1.7460 C.3 1 UNL11111111 -0.4657 4 C -4.3682 -1.3001 -0.1593 C.3 1 UNL11111111 -0.4711 5 C -2.0100 -0.5253 -0.4229 C.3 1 UNL11111111 -0.2814 6 C -0.9436 0.5348 -0.1719 C.3 1 UNL11111111 -0.4833 7 S 0.6800 -0.0216 -0.8550 S.O 1 UNL11111111 1.0304 8 O 0.8153 -1.4479 -0.4561 O.2 1 UNL11111111 -0.8013 9 C 1.7981 0.9323 0.2934 C.3 1 UNL11111111 -0.2997 10 H 1.5458 0.6599 1.3431 H 1 UNL11111111 0.1554 11 C 1.5860 2.4262 0.0813 C.3 1 UNL11111111 -0.4484 12 C 3.2595 0.5597 0.0241 C.3 1 UNL11111111 -0.2664 13 C 3.6326 -0.8134 0.6015 C.3 1 UNL11111111 -0.2635 14 C 5.1287 -1.0799 0.4355 C.3 1 UNL11111111 -0.4401 15 H -3.2880 1.9971 -0.0103 H 1 UNL11111111 0.1400 16 H -3.9483 1.1557 -1.4190 H 1 UNL11111111 0.1422 17 H -4.9266 1.3511 0.0382 H 1 UNL11111111 0.1431 18 H -4.2485 0.0136 2.2112 H 1 UNL11111111 0.1446 19 H -2.8205 -1.0263 2.1524 H 1 UNL11111111 0.1512 20 H -2.6436 0.7296 2.0700 H 1 UNL11111111 0.1397 21 H -4.4907 -1.3796 -1.2440 H 1 UNL11111111 0.1429 22 H -4.0255 -2.2735 0.2082 H 1 UNL11111111 0.1500 23 H -5.3578 -1.1171 0.2710 H 1 UNL11111111 0.1451 24 H -1.6718 -1.5094 -0.0251 H 1 UNL11111111 0.1691 25 H -2.1541 -0.6828 -1.5101 H 1 UNL11111111 0.1408 26 H -1.2090 1.4832 -0.6667 H 1 UNL11111111 0.1548 27 H -0.8693 0.7452 0.9077 H 1 UNL11111111 0.1575 28 H 1.8088 2.7415 -0.9461 H 1 UNL11111111 0.1497 29 H 0.5686 2.7547 0.3232 H 1 UNL11111111 0.1432 30 H 2.2552 3.0066 0.7342 H 1 UNL11111111 0.1525 31 H 3.4927 0.5898 -1.0574 H 1 UNL11111111 0.1398 32 H 3.9191 1.3282 0.4787 H 1 UNL11111111 0.1372 33 H 3.3522 -0.8706 1.6694 H 1 UNL11111111 0.1350 34 H 3.0485 -1.6193 0.1054 H 1 UNL11111111 0.1756 35 H 5.7327 -0.3433 0.9748 H 1 UNL11111111 0.1363 36 H 5.3953 -2.0712 0.8205 H 1 UNL11111111 0.1445 37 H 5.4257 -1.0491 -0.6182 H 1 UNL11111111 0.1398 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 9 11 1 11 9 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 11 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1