@MOLECULE l-gamma-glutamyl-s-(1-hydroxy-3-buten-2-yl)-l-cysteinylglycine 48 47 0 0 0 SMALL GASTEIGER @ATOM 1 SG -0.7054 -1.1438 0.1860 S.3 1 UNL111111111 0.0123 2 O 1.6417 2.3296 -1.6296 O.2 1 UNL111111111 -0.5514 3 O -2.1410 2.1318 1.1135 O.2 1 UNL111111111 -0.5031 4 O 1.7901 -3.3687 -0.0515 O.3 1 UNL111111111 -0.5430 5 O 4.7286 0.5162 -1.2655 O.3 1 UNL111111111 -0.5479 6 OXT 5.8408 0.1888 0.6396 O.2 1 UNL111111111 -0.5154 7 O -4.7202 -0.4868 -0.2886 O.3 1 UNL111111111 -0.5603 8 OXT -6.0583 0.5579 1.1611 O.2 1 UNL111111111 -0.4878 9 N 0.3341 1.8483 0.1321 N.am 1 UNL111111111 -0.5941 10 N -3.2300 1.6473 -0.8125 N.am 1 UNL111111111 -0.5672 11 N 3.3082 -0.9941 1.5635 N.3 1 UNL111111111 -0.6486 12 CA -0.7592 1.4688 -0.7597 C.3 1 UNL111111111 0.0255 13 C 3.0547 1.4335 1.4416 C.3 1 UNL111111111 -0.2685 14 CB -0.6327 0.0157 -1.2369 C.3 1 UNL111111111 -0.3740 15 C 2.6635 2.5915 0.5265 C.3 1 UNL111111111 -0.3617 16 CA 3.3878 0.1476 0.6509 C.3 1 UNL111111111 0.0098 17 C 1.5354 2.2475 -0.4212 C.2 1 UNL111111111 0.5965 18 C -2.0862 1.7383 -0.0304 C.2 1 ACE111111111 0.5512 19 C -0.4935 -2.7697 -0.6815 C.3 1 UNL111111111 -0.2114 20 C 0.9509 -3.0291 -1.1328 C.3 1 UNL111111111 0.0009 21 C 4.7888 0.2846 0.0649 C.2 1 UNL111111111 0.5805 22 C -0.9726 -3.7729 0.3090 C.2 1 UNL111111111 -0.1237 23 CA -4.5231 1.8798 -0.1841 C.3 1 UNL111111111 -0.1352 24 C -5.1903 0.6216 0.3339 C.2 1 UNL111111111 0.6095 25 C -2.1969 -4.2978 0.2593 C.2 1 UNL111111111 -0.3078 26 HA -0.7175 2.1393 -1.6766 H 1 UNL111111111 0.1927 27 H 2.2321 1.1882 2.1504 H 1 UNL111111111 0.1776 28 H 3.9096 1.7202 2.0877 H 1 UNL111111111 0.1612 29 HB1 -1.4159 -0.2283 -1.9727 H 1 UNL111111111 0.1523 30 HB2 0.3407 -0.1028 -1.7606 H 1 UNL111111111 0.1842 31 H 2.3868 3.4825 1.1277 H 1 UNL111111111 0.1711 32 H 3.5364 2.9099 -0.0905 H 1 UNL111111111 0.1848 33 H 0.1796 1.7472 1.1272 H 1 UNL111111111 0.3417 34 HA 2.6394 0.0105 -0.1790 H 1 UNL111111111 0.1794 35 H -1.1459 -2.7591 -1.5884 H 1 UNL111111111 0.1562 36 H -3.2424 1.1126 -1.6671 H 1 UNL111111111 0.3161 37 H 1.4340 -2.1245 -1.5520 H 1 UNL111111111 0.1488 38 H 0.9811 -3.8307 -1.8945 H 1 UNL111111111 0.1175 39 H1 2.9918 -1.8377 1.1066 H 1 UNL111111111 0.2855 40 H2 4.1544 -1.1543 2.0833 H 1 UNL111111111 0.2709 41 H -0.2642 -4.0360 1.0995 H 1 UNL111111111 0.1617 42 HA1 -5.2085 2.3798 -0.9145 H 1 UNL111111111 0.1762 43 HA2 -4.4070 2.5970 0.6779 H 1 UNL111111111 0.2112 44 H 1.7608 -4.3302 0.1209 H 1 UNL111111111 0.3171 45 H -2.5662 -5.0093 0.9829 H 1 UNL111111111 0.1507 46 H -2.9295 -4.0579 -0.4945 H 1 UNL111111111 0.1435 47 H 5.6087 0.6395 -1.6995 H 1 UNL111111111 0.3530 48 H -5.0780 -1.3309 0.0863 H 1 UNL111111111 0.3618 @BOND 1 1 14 1 2 1 19 1 3 2 17 2 4 3 18 2 5 4 20 1 6 4 44 1 7 5 21 1 8 5 47 1 9 6 21 2 10 7 24 1 11 7 48 1 12 8 24 2 13 9 12 1 14 9 17 am 15 9 33 1 16 10 18 am 17 10 23 1 18 10 36 1 19 11 16 1 20 11 39 1 21 11 40 1 22 12 14 1 23 12 18 1 24 12 26 1 25 13 15 1 26 13 16 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 15 17 1 32 15 31 1 33 15 32 1 34 16 21 1 35 16 34 1 36 19 20 1 37 19 22 1 38 19 35 1 39 20 37 1 40 20 38 1 41 22 25 2 42 22 41 1 43 23 24 1 44 23 42 1 45 23 43 1 46 25 45 1 47 25 46 1