@MOLECULE l-gamma-glutamyl-s-(2,5-dihydroxyphenyl)-l-cysteinylglycine 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 SG -1.7892 -1.7292 -0.0444 S.3 1 UNL111111111 0.0805 2 O 0.7752 1.5874 -2.1685 O.2 1 UNL111111111 -0.5501 3 O -2.7246 1.8291 0.8264 O.2 1 UNL111111111 -0.4958 4 O 4.0054 1.1087 2.1141 O.3 1 UNL111111111 -0.6008 5 OXT 5.4137 0.1610 0.6742 O.2 1 UNL111111111 -0.4483 6 O -0.0176 -1.0729 2.2180 O.3 1 UNL111111111 -0.4536 7 O 2.6867 -3.5675 -1.8155 O.3 1 UNL111111111 -0.4550 8 O -5.2928 -0.6467 0.3266 O.3 1 UNL111111111 -0.5484 9 OXT -6.9545 0.5598 1.2041 O.2 1 UNL111111111 -0.5000 10 N -0.4273 1.0981 -0.3276 N.am 1 UNL111111111 -0.6031 11 N -4.0731 1.2968 -0.9070 N.am 1 UNL111111111 -0.5741 12 N 5.5428 2.7472 -0.5856 N.3 1 UNL111111111 -0.6430 13 CA -1.6378 0.8578 -1.1062 C.3 1 UNL111111111 0.0183 14 C 3.1986 1.9792 -0.8296 C.3 1 UNL111111111 -0.2566 15 C 1.9306 1.6483 -0.0428 C.3 1 UNL111111111 -0.3643 16 CA 4.3332 2.3376 0.1510 C.3 1 UNL111111111 -0.0051 17 CB -1.7808 -0.6164 -1.5040 C.3 1 UNL111111111 -0.3694 18 C 0.7502 1.4474 -0.9625 C.2 1 UNL111111111 0.5998 19 C -2.8349 1.3327 -0.2709 C.2 1 ACE111111111 0.5603 20 C 4.6941 1.0807 0.9298 C.2 1 UNL111111111 0.6151 21 C -0.0600 -2.0910 0.1030 C.ar 1 UNL111111111 -0.1361 22 CA -5.2496 1.6759 -0.1354 C.3 1 UNL111111111 -0.1362 23 C 0.6539 -1.7653 1.2584 C.ar 1 UNL111111111 0.2195 24 C 0.6070 -2.7169 -0.9480 C.ar 1 UNL111111111 -0.2367 25 C 1.9649 -2.9959 -0.8158 C.ar 1 UNL111111111 0.2219 26 C 2.0105 -2.0855 1.4017 C.ar 1 UNL111111111 -0.2449 27 C 2.6803 -2.7002 0.3538 C.ar 1 UNL111111111 -0.1456 28 C -5.9435 0.5163 0.5557 C.2 1 UNL111111111 0.6070 29 HA -1.5905 1.4840 -2.0522 H 1 UNL111111111 0.1930 30 H 3.4997 1.1282 -1.4789 H 1 UNL111111111 0.1814 31 H 3.0156 2.8154 -1.5350 H 1 UNL111111111 0.1695 32 H 2.0914 0.7354 0.5736 H 1 UNL111111111 0.1787 33 H 1.7044 2.4598 0.6835 H 1 UNL111111111 0.1787 34 HA 3.9792 3.1289 0.8683 H 1 UNL111111111 0.1471 35 HB1 -0.9554 -0.8786 -2.1973 H 1 UNL111111111 0.1816 36 HB2 -2.7168 -0.8028 -2.0590 H 1 UNL111111111 0.1649 37 H -0.4761 0.8865 0.6672 H 1 UNL111111111 0.3457 38 H -4.2449 0.7074 -1.7076 H 1 UNL111111111 0.3118 39 H1 5.3670 3.5051 -1.2230 H 1 UNL111111111 0.2646 40 H2 6.3018 2.9850 0.0321 H 1 UNL111111111 0.2587 41 HA1 -5.9831 2.1897 -0.8056 H 1 UNL111111111 0.1761 42 HA2 -4.9604 2.4268 0.6541 H 1 UNL111111111 0.2106 43 H 0.0842 -2.9857 -1.8642 H 1 UNL111111111 0.1687 44 H 2.5341 -1.8446 2.3217 H 1 UNL111111111 0.1622 45 H 3.7403 -2.9467 0.4110 H 1 UNL111111111 0.1874 46 H 4.1760 0.3354 2.6951 H 1 UNL111111111 0.3508 47 H 0.4807 -1.0488 3.0728 H 1 UNL111111111 0.3263 48 H 2.1464 -3.6976 -2.6344 H 1 UNL111111111 0.3257 49 H -5.6583 -1.4176 0.8277 H 1 UNL111111111 0.3612 @BOND 1 1 17 1 2 1 21 1 3 2 18 2 4 3 19 2 5 4 20 1 6 4 46 1 7 5 20 2 8 6 23 1 9 6 47 1 10 7 25 1 11 7 48 1 12 8 28 1 13 8 49 1 14 9 28 2 15 10 13 1 16 10 18 am 17 10 37 1 18 11 19 am 19 11 22 1 20 11 38 1 21 12 16 1 22 12 39 1 23 12 40 1 24 13 17 1 25 13 19 1 26 13 29 1 27 14 15 1 28 14 16 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 32 1 33 15 33 1 34 16 20 1 35 16 34 1 36 17 35 1 37 17 36 1 38 21 23 ar 39 21 24 ar 40 22 28 1 41 22 41 1 42 22 42 1 43 23 26 ar 44 24 25 ar 45 24 43 1 46 25 27 ar 47 26 27 ar 48 26 44 1 49 27 45 1