@MOLECULE n-acetyl-3-(methylsulfanyl)-l-valine 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9530 1.9514 0.5065 S.3 1 UNL1111111111 -0.0547 2 O 2.4456 -1.0185 -1.3382 O.3 1 UNL1111111111 -0.5542 3 OXT 2.1844 -1.7876 0.7403 O.2 1 UNL1111111111 -0.5006 4 O -1.9485 -1.2221 -1.2492 O.2 1 UNL1111111111 -0.5472 5 N -0.5281 -1.0988 0.5048 N.am 1 UNL1111111111 -0.6049 6 C 0.6887 1.0943 0.2956 C.3 1 UNL1111111111 0.0392 7 CA 0.4581 -0.3448 -0.2535 C.3 1 UNL1111111111 -0.0080 8 C 1.3105 1.0853 1.6875 C.3 1 UNL1111111111 -0.4667 9 C 1.5735 1.8585 -0.6807 C.3 1 UNL1111111111 -0.4709 10 C 1.7614 -1.1357 -0.1755 C.2 1 UNL1111111111 0.6142 11 C -1.7344 -1.4585 -0.0783 C.2 1 UNL1111111111 0.6319 12 C -1.6535 2.0365 -1.1681 C.3 1 UNL1111111111 -0.4947 13 C -2.7018 -2.1604 0.8282 C.3 1 UNL1111111111 -0.5254 14 HA 0.1345 -0.2849 -1.3401 H 1 UNL1111111111 0.2126 15 H 2.2978 0.5988 1.6857 H 1 UNL1111111111 0.1657 16 H 0.7040 0.5521 2.4309 H 1 UNL1111111111 0.1568 17 H 1.4726 2.1021 2.0751 H 1 UNL1111111111 0.1670 18 H 1.7385 2.8971 -0.3623 H 1 UNL1111111111 0.1653 19 H 2.5684 1.3965 -0.7691 H 1 UNL1111111111 0.1643 20 H 1.1602 1.8918 -1.6974 H 1 UNL1111111111 0.1589 21 H -0.3377 -1.2449 1.4850 H 1 UNL1111111111 0.3254 22 H -1.0386 2.6333 -1.8472 H 1 UNL1111111111 0.1608 23 H -2.6409 2.5102 -1.0950 H 1 UNL1111111111 0.1723 24 H -1.8025 1.0397 -1.6110 H 1 UNL1111111111 0.1906 25 H -3.5608 -2.5349 0.2464 H 1 UNL1111111111 0.1889 26 H -2.2523 -3.0219 1.3393 H 1 UNL1111111111 0.1761 27 H -3.1019 -1.4776 1.5919 H 1 UNL1111111111 0.1801 28 H 3.2885 -1.5377 -1.3624 H 1 UNL1111111111 0.3575 @BOND 1 1 6 1 2 1 12 1 3 2 10 1 4 2 28 1 5 3 10 2 6 4 11 2 7 5 7 1 8 5 11 am 9 5 21 1 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 1 14 7 14 1 15 8 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 11 13 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1