@MOLECULE (2r)-2-amino-4-[(s)-methylsulfinyl]butanoic acid 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3378 0.0640 0.4847 S.O 1 UNL1111111111 1.1241 2 O -2.2926 1.6540 -0.5942 O.3 1 UNL1111111111 -0.5684 3 O 2.7357 -1.2943 0.0456 O.2 1 UNL1111111111 -0.8030 4 OXT -2.8422 0.5042 1.2364 O.2 1 UNL1111111111 -0.5031 5 N -2.5273 -1.7797 -0.5000 N.3 1 UNL1111111111 -0.6384 6 C -0.2473 -0.8188 0.0578 C.3 1 UNL1111111111 -0.3057 7 CA -1.6370 -0.6141 -0.5890 C.3 1 UNL1111111111 -0.0065 8 C 0.6722 0.3484 -0.2668 C.3 1 UNL1111111111 -0.5075 9 C -2.3376 0.5173 0.1471 C.2 1 UNL1111111111 0.6322 10 C 3.2735 1.2396 -0.5491 C.3 1 UNL1111111111 -0.6802 11 H 0.1911 -1.7720 -0.3179 H 1 UNL1111111111 0.1766 12 H -0.3598 -0.9602 1.1525 H 1 UNL1111111111 0.1594 13 HA -1.5231 -0.3524 -1.6784 H 1 UNL1111111111 0.1818 14 H 0.7507 0.4803 -1.3599 H 1 UNL1111111111 0.1644 15 H 0.2708 1.2978 0.1271 H 1 UNL1111111111 0.1651 16 H1 -2.7510 -2.0276 0.4531 H 1 UNL1111111111 0.2675 17 H2 -2.1530 -2.5812 -0.9822 H 1 UNL1111111111 0.2658 18 H 3.3718 0.8979 -1.5845 H 1 UNL1111111111 0.1777 19 H 4.2906 1.3402 -0.1566 H 1 UNL1111111111 0.1764 20 H 2.8151 2.2292 -0.5551 H 1 UNL1111111111 0.1672 21 H -2.7691 2.4171 -0.1864 H 1 UNL1111111111 0.3547 @BOND 1 1 3 2 2 1 8 1 3 1 10 1 4 2 9 1 5 2 21 1 6 4 9 2 7 5 7 1 8 5 16 1 9 5 17 1 10 6 7 1 11 6 8 1 12 6 11 1 13 6 12 1 14 7 9 1 15 7 13 1 16 8 14 1 17 8 15 1 18 10 18 1 19 10 19 1 20 10 20 1