@MOLECULE n-(phenylacetyl)cysteinylvaline 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 SG 1.1221 -3.2066 0.4508 S.3 1 CYS111111111 -0.1766 2 O 3.6392 1.6493 -2.0178 O.3 1 CYS111111111 -0.5773 3 O 0.8577 0.3393 1.3382 O.2 1 CYS111111111 -0.5354 4 OXT 4.8903 2.7335 -0.5347 O.2 1 CYS111111111 -0.4895 5 O -2.4333 -0.9382 -1.6975 O.2 0 UNK0 -0.5177 6 N 2.2701 0.2682 -0.4288 N.am 1 CYS1 -0.5835 7 N -1.1456 -0.9641 0.1561 N.am 1 CYS1 -0.6182 8 CB 4.2897 0.0924 1.0217 C.3 1 CYS1 -0.0804 9 CA 3.3128 1.0303 0.2555 C.3 1 CYS1 0.0123 10 CA 0.0754 -0.8300 -0.6328 C.3 1 CYS1 0.0112 11 CG1 5.0079 -0.8797 0.0881 C.3 1 CYS1 -0.4547 12 CG2 5.2969 0.9225 1.8164 C.3 1 CYS1 -0.4634 13 C 1.0931 -0.0317 0.2062 C.2 1 CYS1 0.5607 14 C 4.0551 1.8982 -0.7471 C.2 1 CYS1 0.6177 15 CB 0.6370 -2.2084 -1.0067 C.3 1 CYS1 -0.3402 16 C -2.3728 -0.9738 -0.4888 C.2 0 UNK0 0.5991 17 C -3.5675 -1.1532 0.4234 C.3 0 UNK0 -0.3731 18 C -4.4814 0.0284 0.3349 C.ar 0 UNK0 0.0163 19 C -4.2787 1.1428 1.1524 C.ar 0 UNK0 -0.1674 20 C -5.5613 -0.0007 -0.5494 C.ar 0 UNK0 -0.1520 21 C -5.1725 2.2107 1.1024 C.ar 0 UNK0 -0.1376 22 C -6.4521 1.0686 -0.5969 C.ar 0 UNK0 -0.1389 23 C -6.2623 2.1717 0.2341 C.ar 0 UNK0 -0.1527 24 HB 3.6601 -0.4986 1.7411 H 1 CYS1 0.1638 25 HA 2.8200 1.7238 1.0072 H 1 CYS1 0.1995 26 H 2.4866 -0.0678 -1.3562 H 1 CYS1 0.3303 27 HA -0.1575 -0.2599 -1.5859 H 1 CYS1 0.1927 28 HG11 4.3035 -1.5136 -0.4624 H 1 CYS1 0.1475 29 HG12 5.6615 -1.5542 0.6569 H 1 CYS1 0.1542 30 HG13 5.6367 -0.3606 -0.6408 H 1 CYS1 0.1482 31 HG21 4.8034 1.6437 2.4784 H 1 CYS1 0.1520 32 HG22 5.9248 0.2791 2.4467 H 1 CYS1 0.1514 33 HG23 5.9727 1.4948 1.1622 H 1 CYS1 0.1673 34 HB1 1.5313 -2.1082 -1.6493 H 1 CYS1 0.1655 35 HB2 -0.1110 -2.7662 -1.6060 H 1 CYS1 0.1841 36 H -1.0614 -0.7711 1.1512 H 1 CYS1 0.3377 37 H -4.0964 -2.0835 0.1075 H 0 UNK0 0.1858 38 H -3.2687 -1.3361 1.4768 H 0 UNK0 0.1697 39 H 4.0501 2.2388 -2.6942 H 1 CYS1 0.3630 40 HG -0.0815 -3.3851 1.0146 H 1 CYS1 0.1664 41 H -3.4280 1.1792 1.8296 H 0 UNK0 0.1541 42 H -5.7026 -0.8564 -1.2079 H 0 UNK0 0.1583 43 H -5.0192 3.0783 1.7420 H 0 UNK0 0.1505 44 H -7.2957 1.0420 -1.2842 H 0 UNK0 0.1501 45 H -6.9629 3.0032 0.2013 H 0 UNK0 0.1490 @BOND 1 1 15 1 2 1 40 1 3 2 14 1 4 2 39 1 5 3 13 2 6 4 14 2 7 5 16 2 8 6 9 1 9 6 13 am 10 6 26 1 11 7 10 1 12 7 16 am 13 7 36 1 14 8 9 1 15 8 11 1 16 8 12 1 17 8 24 1 18 9 14 1 19 9 25 1 20 10 13 1 21 10 15 1 22 10 27 1 23 11 28 1 24 11 29 1 25 11 30 1 26 12 31 1 27 12 32 1 28 12 33 1 29 15 34 1 30 15 35 1 31 16 17 1 32 17 18 1 33 17 37 1 34 17 38 1 35 18 19 ar 36 18 20 ar 37 19 21 ar 38 19 41 1 39 20 22 ar 40 20 42 1 41 21 23 ar 42 21 43 1 43 22 23 ar 44 22 44 1 45 23 45 1