@MOLECULE 2-(ethylsulfinyl)butane 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.6449 1.4209 -0.3804 C.3 1 UNL1111111 -0.4427 2 C 2.2804 0.0127 0.0912 C.3 1 UNL1111111 -0.2496 3 C 0.9632 -0.4924 -0.5079 C.3 1 UNL1111111 -0.2952 4 H 0.9370 -0.2540 -1.5932 H 1 UNL1111111 0.1436 5 C 0.8347 -1.9954 -0.3042 C.3 1 UNL1111111 -0.4513 6 S -0.4497 0.4192 0.2967 S.O 1 UNL1111111 1.0264 7 O -0.6659 -0.2398 1.6110 O.2 1 UNL1111111 -0.7913 8 C -1.8077 -0.1699 -0.8068 C.3 1 UNL1111111 -0.4707 9 C -3.0923 0.5732 -0.4808 C.3 1 UNL1111111 -0.4182 10 H 2.6530 1.4936 -1.4730 H 1 UNL1111111 0.1385 11 H 1.9514 2.1794 -0.0003 H 1 UNL1111111 0.1493 12 H 3.6447 1.7018 -0.0276 H 1 UNL1111111 0.1416 13 H 3.0980 -0.6839 -0.1904 H 1 UNL1111111 0.1393 14 H 2.2501 -0.0256 1.2004 H 1 UNL1111111 0.1553 15 H 0.7194 -2.2545 0.7623 H 1 UNL1111111 0.1755 16 H -0.0225 -2.4252 -0.8342 H 1 UNL1111111 0.1408 17 H 1.7258 -2.5262 -0.6637 H 1 UNL1111111 0.1477 18 H -1.5183 -0.0122 -1.8573 H 1 UNL1111111 0.1495 19 H -1.9570 -1.2571 -0.6773 H 1 UNL1111111 0.1636 20 H -3.4127 0.4044 0.5594 H 1 UNL1111111 0.1612 21 H -3.0047 1.6570 -0.6265 H 1 UNL1111111 0.1437 22 H -3.9162 0.2299 -1.1212 H 1 UNL1111111 0.1431 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1