@MOLECULE l-gamma-glutamyl-s-(2-hydroxyethyl)-l-cysteinylglycine 44 43 0 0 0 SMALL GASTEIGER @ATOM 1 SG -1.6762 -1.6590 0.3089 S.3 1 UNL111111111 0.0131 2 O 1.4528 0.7868 -2.1257 O.2 1 UNL111111111 -0.5511 3 O -1.9277 1.9719 0.8264 O.2 1 UNL111111111 -0.5061 4 O 4.6256 0.4090 2.2087 O.3 1 UNL111111111 -0.5979 5 OXT 5.8384 -0.9442 0.9212 O.2 1 UNL111111111 -0.4500 6 O 0.0972 -4.3747 0.3529 O.3 1 UNL111111111 -0.5351 7 O -4.8574 -0.0360 0.6581 O.3 1 UNL111111111 -0.5380 8 OXT -6.3108 1.5331 1.2992 O.2 1 UNL111111111 -0.5006 9 N 0.2095 0.8045 -0.2472 N.am 1 UNL111111111 -0.6031 10 N -3.3721 1.4777 -0.8537 N.am 1 UNL111111111 -0.5628 11 N 6.3642 1.4080 -0.6757 N.3 1 UNL111111111 -0.6439 12 CA -1.0317 0.6733 -1.0066 C.3 1 UNL111111111 0.0230 13 C 3.9276 1.0109 -0.8265 C.3 1 UNL111111111 -0.2604 14 C 2.6292 0.9940 -0.0197 C.3 1 UNL111111111 -0.3609 15 CB -1.3604 -0.7982 -1.2828 C.3 1 UNL111111111 -0.3744 16 CA 5.1217 1.2954 0.1094 C.3 1 UNL111111111 -0.0065 17 C 1.4199 0.8550 -0.9138 C.2 1 UNL111111111 0.6014 18 C -2.1409 1.3912 -0.2151 C.2 1 ACE111111111 0.5583 19 C 5.2837 0.1068 1.0489 C.2 1 UNL111111111 0.6132 20 C -1.9527 -3.3891 -0.2197 C.3 1 UNL111111111 -0.3406 21 CA -4.4669 2.1492 -0.1658 C.3 1 UNL111111111 -0.1372 22 C -0.7105 -4.0780 -0.7738 C.3 1 UNL111111111 0.0029 23 C -5.3218 1.2323 0.6860 C.2 1 UNL111111111 0.6042 24 HA -0.9019 1.2054 -2.0019 H 1 UNL111111111 0.1916 25 H 3.8775 1.7711 -1.6318 H 1 UNL111111111 0.1669 26 H 4.0761 0.0503 -1.3668 H 1 UNL111111111 0.1807 27 H 2.6457 0.1567 0.7147 H 1 UNL111111111 0.1835 28 H 2.5434 1.9194 0.5904 H 1 UNL111111111 0.1754 29 HB1 -2.2190 -0.9014 -1.9638 H 1 UNL111111111 0.1521 30 HB2 -0.4928 -1.2591 -1.7999 H 1 UNL111111111 0.1822 31 HA 4.9143 2.2220 0.7148 H 1 UNL111111111 0.1477 32 H 0.1250 0.8787 0.7592 H 1 UNL111111111 0.3407 33 H -3.6399 0.8074 -1.5573 H 1 UNL111111111 0.3133 34 H -2.2868 -3.9246 0.6992 H 1 UNL111111111 0.1898 35 H -2.7861 -3.4415 -0.9392 H 1 UNL111111111 0.1548 36 H1 6.3072 2.1265 -1.3785 H 1 UNL111111111 0.2634 37 H2 7.1740 1.5571 -0.0963 H 1 UNL111111111 0.2605 38 HA1 -5.1206 2.6522 -0.9238 H 1 UNL111111111 0.1777 39 HA2 -4.0601 2.9657 0.4954 H 1 UNL111111111 0.2092 40 H -0.1442 -3.4527 -1.4863 H 1 UNL111111111 0.1174 41 H -0.9744 -5.0372 -1.2639 H 1 UNL111111111 0.1168 42 H 4.6673 -0.2964 2.8945 H 1 UNL111111111 0.3575 43 H 0.9840 -4.6679 0.0650 H 1 UNL111111111 0.3118 44 H -5.3425 -0.6533 1.2622 H 1 UNL111111111 0.3593 @BOND 1 1 15 1 2 1 20 1 3 2 17 2 4 3 18 2 5 4 19 1 6 4 42 1 7 5 19 2 8 6 22 1 9 6 43 1 10 7 23 1 11 7 44 1 12 8 23 2 13 9 12 1 14 9 17 am 15 9 32 1 16 10 18 am 17 10 21 1 18 10 33 1 19 11 16 1 20 11 36 1 21 11 37 1 22 12 15 1 23 12 18 1 24 12 24 1 25 13 14 1 26 13 16 1 27 13 25 1 28 13 26 1 29 14 17 1 30 14 27 1 31 14 28 1 32 15 29 1 33 15 30 1 34 16 19 1 35 16 31 1 36 20 22 1 37 20 34 1 38 20 35 1 39 21 23 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1