@MOLECULE l-alpha-glutamyl-s-[(2r)-2-hydroxy-2-phenylethanethioyl]-l-cysteinylglycine 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0904 -0.5560 0.0817 S.3 2 UNK222222222 0.0162 2 S 3.6988 -1.7163 -0.7027 S.2 2 UNK222222222 0.0464 3 O -2.4287 1.5727 -2.2934 O.2 1 GLU111111111 -0.4986 4 O -2.3612 -1.8223 0.8355 O.2 2 UNK222222222 -0.5097 5 O 3.8738 0.8331 -2.2136 O.3 2 UNK222222222 -0.5433 6 OE1 -4.9273 0.3729 1.1395 O.3 1 GLU111111111 -0.5634 7 OE2 -5.4494 2.3254 2.0805 O.2 1 GLU111111111 -0.5039 8 O 0.3449 -4.0434 0.6914 O.3 3 GLY333333333 -0.5310 9 OXT -0.6740 -5.9220 1.3417 O.2 3 GLY333333333 -0.5020 10 N -1.8344 0.5183 -0.3795 N.am 2 UNK222222222 -0.6072 11 N -1.7969 3.8806 -0.5306 N.3 1 GLU111111111 -0.6407 12 N -1.5611 -3.1448 -0.8337 N.am 3 GLY333333333 -0.5601 13 CA -2.7453 2.7965 -0.2063 C.3 1 GLU111111111 -0.0218 14 C -1.4227 -0.6920 -1.0901 C.3 2 UNK222222222 0.0165 15 CB -4.1732 3.2517 -0.5627 C.3 1 GLU111111111 -0.2681 16 C -2.3523 1.5952 -1.0877 C.2 1 GLU111111111 0.5686 17 C 0.0684 -0.6353 -1.4464 C.3 2 UNK222222222 -0.3450 18 CG -5.1950 2.1358 -0.3496 C.3 1 GLU111111111 -0.3533 19 C -1.7856 -1.9177 -0.2256 C.2 2 UNK222222222 0.5585 20 C 3.1597 0.9489 -0.9928 C.3 2 UNK222222222 0.1235 21 C 2.7549 -0.4554 -0.6172 C.2 2 UNK222222222 -0.1077 22 CD -5.2282 1.6943 1.0818 C.2 1 GLU111111111 0.6390 23 C 4.0133 1.5316 0.1044 C.ar 2 UNK222222222 -0.0857 24 CA -1.8639 -4.3618 -0.0933 C.3 3 GLY333333333 -0.1419 25 C 3.4129 2.2762 1.1203 C.ar 2 UNK222222222 -0.1447 26 C 5.3921 1.3215 0.1079 C.ar 2 UNK222222222 -0.1414 27 C 4.1995 2.8304 2.1279 C.ar 2 UNK222222222 -0.1447 28 C 6.1760 1.8840 1.1132 C.ar 2 UNK222222222 -0.1474 29 C -0.7062 -4.8881 0.7293 C.2 3 GLY333333333 0.6018 30 C 5.5805 2.6407 2.1215 C.ar 2 UNK222222222 -0.1401 31 HA -2.7095 2.5160 0.8804 H 1 GLU111111111 0.1305 32 H -2.0096 -0.7695 -2.0595 H 2 UNK222222222 0.1894 33 HB1 -4.1957 3.5863 -1.6266 H 1 GLU111111111 0.1851 34 HB2 -4.4442 4.1438 0.0383 H 1 GLU111111111 0.1593 35 H -2.0021 0.4129 0.6166 H 2 UNK222222222 0.3365 36 H 0.2550 0.2583 -2.0791 H 2 UNK222222222 0.1870 37 H 0.3722 -1.5078 -2.0514 H 2 UNK222222222 0.1594 38 HG1 -4.9696 1.2736 -1.0219 H 1 GLU111111111 0.1930 39 HG2 -6.2072 2.4793 -0.6548 H 1 GLU111111111 0.1830 40 H1 -2.0311 4.7416 -0.0661 H 1 GLU111111111 0.2586 41 H2 -0.8442 3.6283 -0.3247 H 1 GLU111111111 0.2621 42 H -0.8686 -3.2348 -1.5650 H 3 GLY333333333 0.3155 43 H 2.2837 1.6100 -1.2266 H 2 UNK222222222 0.1514 44 HA1 -2.1966 -5.1526 -0.8115 H 3 GLY333333333 0.1798 45 HA2 -2.7326 -4.1851 0.6011 H 3 GLY333333333 0.2071 46 H 2.3340 2.4214 1.1342 H 2 UNK222222222 0.1577 47 H 5.8585 0.7112 -0.6683 H 2 UNK222222222 0.1698 48 H 3.7341 3.4128 2.9212 H 2 UNK222222222 0.1520 49 H 7.2538 1.7296 1.1121 H 2 UNK222222222 0.1536 50 H 4.4235 1.6294 -2.3700 H 2 UNK222222222 0.3249 51 H 6.1888 3.0838 2.9084 H 2 UNK222222222 0.1515 52 HE1 -4.9335 -0.0190 2.0460 H 1 GLU111111111 0.3610 53 H 1.0954 -4.3060 1.2854 H 3 GLY333333333 0.3628 @BOND 1 1 17 1 2 1 21 1 3 2 21 2 4 3 16 2 5 4 19 2 6 5 20 1 7 5 50 1 8 6 22 1 9 6 52 1 10 7 22 2 11 8 29 1 12 8 53 1 13 9 29 2 14 10 14 1 15 10 16 am 16 10 35 1 17 11 13 1 18 11 40 1 19 11 41 1 20 12 19 am 21 12 24 1 22 12 42 1 23 13 15 1 24 13 16 1 25 13 31 1 26 14 17 1 27 14 19 1 28 14 32 1 29 15 18 1 30 15 33 1 31 15 34 1 32 17 36 1 33 17 37 1 34 18 22 1 35 18 38 1 36 18 39 1 37 20 21 1 38 20 23 1 39 20 43 1 40 23 25 ar 41 23 26 ar 42 24 29 1 43 24 44 1 44 24 45 1 45 25 27 ar 46 25 46 1 47 26 28 ar 48 26 47 1 49 27 30 ar 50 27 48 1 51 28 30 ar 52 28 49 1 53 30 51 1