@MOLECULE (2s)-2-(methylsulfanyl)butane 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3206 1.0546 0.3795 C.3 1 UNL111111111 -0.4397 2 C 1.7384 -0.2079 -0.2556 C.3 1 UNL111111111 -0.2599 3 C 0.3499 -0.5529 0.2934 C.3 1 UNL111111111 -0.1159 4 H 0.3310 -0.3940 1.3958 H 1 UNL111111111 0.1458 5 C -0.0128 -1.9984 -0.0239 C.3 1 UNL111111111 -0.4581 6 S -0.8764 0.6135 -0.4719 S.3 1 UNL111111111 -0.0603 7 C -2.3556 0.3671 0.5637 C.3 1 UNL111111111 -0.4878 8 H 3.3376 1.2433 0.0164 H 1 UNL111111111 0.1424 9 H 1.7254 1.9460 0.1448 H 1 UNL111111111 0.1569 10 H 2.3686 0.9733 1.4710 H 1 UNL111111111 0.1416 11 H 1.7207 -0.1066 -1.3596 H 1 UNL111111111 0.1492 12 H 2.4241 -1.0600 -0.0618 H 1 UNL111111111 0.1419 13 H 0.7025 -2.6942 0.4356 H 1 UNL111111111 0.1486 14 H -1.0049 -2.2745 0.3529 H 1 UNL111111111 0.1478 15 H -0.0076 -2.2000 -1.1037 H 1 UNL111111111 0.1587 16 H -3.1232 1.0779 0.2318 H 1 UNL111111111 0.1713 17 H -2.7620 -0.6434 0.4599 H 1 UNL111111111 0.1589 18 H -2.1509 0.5576 1.6210 H 1 UNL111111111 0.1583 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 7 16 1 16 7 17 1 17 7 18 1