@MOLECULE 1-[(R)-isobutylsulfinyl]butane 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0255 0.0106 -0.0933 C.3 1 UNL11111111 -0.4417 2 C 3.7107 -0.7204 -0.3638 C.3 1 UNL11111111 -0.2521 3 C 2.5195 0.0875 0.1779 C.3 1 UNL11111111 -0.2493 4 C 1.2119 -0.6526 -0.0893 C.3 1 UNL11111111 -0.4990 5 S -0.2165 0.3280 0.5465 S.O 1 UNL11111111 1.0615 6 O -0.1934 1.6142 -0.1937 O.2 1 UNL11111111 -0.7958 7 C -1.5461 -0.7000 -0.2102 C.3 1 UNL11111111 -0.5174 8 C -2.9369 -0.2251 0.2321 C.3 1 UNL11111111 -0.0306 9 C -3.3571 1.0430 -0.5177 C.3 1 UNL11111111 -0.4661 10 C -3.9617 -1.3406 -0.0360 C.3 1 UNL11111111 -0.4590 11 H 5.1936 0.1483 0.9806 H 1 UNL11111111 0.1409 12 H 5.8808 -0.5458 -0.4922 H 1 UNL11111111 0.1410 13 H 5.0344 1.0037 -0.5584 H 1 UNL11111111 0.1486 14 H 3.5902 -0.8906 -1.4504 H 1 UNL11111111 0.1360 15 H 3.7331 -1.7234 0.1004 H 1 UNL11111111 0.1291 16 H 2.6638 0.2749 1.2597 H 1 UNL11111111 0.1382 17 H 2.5043 1.0902 -0.3027 H 1 UNL11111111 0.1612 18 H 1.1043 -0.8422 -1.1708 H 1 UNL11111111 0.1599 19 H 1.2103 -1.6352 0.4081 H 1 UNL11111111 0.1531 20 H -1.4774 -0.6731 -1.3113 H 1 UNL11111111 0.1674 21 H -1.3867 -1.7483 0.0883 H 1 UNL11111111 0.1538 22 H -2.9383 -0.0122 1.3301 H 1 UNL11111111 0.1302 23 H -3.4525 0.8659 -1.5940 H 1 UNL11111111 0.1460 24 H -4.3184 1.4200 -0.1554 H 1 UNL11111111 0.1397 25 H -2.6219 1.8541 -0.3973 H 1 UNL11111111 0.1770 26 H -3.7344 -2.2445 0.5365 H 1 UNL11111111 0.1368 27 H -4.9711 -1.0194 0.2438 H 1 UNL11111111 0.1443 28 H -3.9906 -1.6137 -1.0961 H 1 UNL11111111 0.1463 @BOND 1 23 9 1 2 14 2 1 3 20 7 1 4 18 4 1 5 28 10 1 6 13 1 1 7 9 25 1 8 9 24 1 9 9 8 1 10 12 1 1 11 2 1 1 12 2 15 1 13 2 3 1 14 17 3 1 15 7 21 1 16 7 8 1 17 7 5 1 18 6 5 2 19 1 11 1 20 4 3 1 21 4 19 1 22 4 5 1 23 10 8 1 24 10 27 1 25 10 26 1 26 3 16 1 27 8 22 1