@MOLECULE l-alpha-glutamyl-s-[(2r)-2-hydroxy-2-phenylethanethioyl]-l-cysteinylglycine 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2142 2.0754 -0.6395 S.3 2 UNK2222222222 0.1551 2 S -2.5446 3.4936 0.1862 S.2 2 UNK2222222222 -0.1452 3 O 3.5739 -0.5895 -0.9695 O.2 1 GLU1111111111 -0.5666 4 O -0.5589 -0.7848 1.3618 O.2 2 UNK2222222222 -0.5235 5 O -2.1852 0.1136 -1.7043 O.3 2 UNK2222222222 -0.6271 6 OE1 8.3008 -1.6601 -0.3143 O.3 1 GLU1111111111 -0.5669 7 OE2 8.2735 0.5642 -0.2015 O.2 1 GLU1111111111 -0.5133 8 O -3.3096 -2.3072 -1.3567 O.3 3 GLY3333333333 -0.5945 9 OXT -4.2766 -3.4463 0.2947 O.2 3 GLY3333333333 -0.4642 10 N 1.8561 -0.0673 0.3962 N.am 2 UNK2222222222 -0.5702 11 N 3.5774 1.6400 1.7419 N.3 1 GLU1111111111 -0.6469 12 N -0.8912 -2.2538 -0.3215 N.am 3 GLY3333333333 -0.5819 13 CA 4.1546 0.4159 1.1593 C.3 1 GLU1111111111 -0.0242 14 C 0.8670 -0.5254 -0.5780 C.3 2 UNK2222222222 0.0228 15 CB 5.5544 0.6283 0.5549 C.3 1 GLU1111111111 -0.2970 16 C 3.1904 -0.1070 0.0796 C.2 1 GLU1111111111 0.5673 17 C 0.4106 0.6041 -1.5072 C.3 2 UNK2222222222 -0.3835 18 CG 6.2526 -0.7064 0.2957 C.3 1 GLU1111111111 -0.3489 19 C -0.2801 -1.1433 0.2377 C.2 2 UNK2222222222 0.5717 20 C -2.9098 1.2050 -1.1791 C.3 2 UNK2222222222 0.1447 21 C -1.9537 2.1902 -0.5585 C.2 2 UNK2222222222 -0.0674 22 CD 7.6753 -0.4731 -0.0895 C.2 1 GLU1111111111 0.6516 23 C -3.9456 0.7083 -0.2023 C.ar 2 UNK2222222222 -0.0880 24 CA -1.8978 -2.9735 0.4446 C.3 3 GLY3333333333 -0.1380 25 C -3.5692 0.2550 1.0621 C.ar 2 UNK2222222222 -0.1431 26 C -5.2847 0.6646 -0.5913 C.ar 2 UNK2222222222 -0.1449 27 C -4.5304 -0.2538 1.9319 C.ar 2 UNK2222222222 -0.1502 28 C -6.2441 0.1549 0.2810 C.ar 2 UNK2222222222 -0.1518 29 C -3.2826 -2.9494 -0.1541 C.2 3 GLY3333333333 0.6118 30 C -5.8673 -0.3080 1.5406 C.ar 2 UNK2222222222 -0.1216 31 HA 4.2022 -0.3617 1.9714 H 1 GLU1111111111 0.1653 32 H 1.3494 -1.3270 -1.2207 H 2 UNK2222222222 0.1870 33 HB1 6.1702 1.2573 1.2295 H 1 GLU1111111111 0.1589 34 HB2 5.4818 1.2004 -0.3949 H 1 GLU1111111111 0.1708 35 H 1.5149 0.4042 1.2364 H 2 UNK2222222222 0.3596 36 H -0.2893 0.2289 -2.2810 H 2 UNK2222222222 0.2037 37 H 1.2957 0.9666 -2.0830 H 2 UNK2222222222 0.1897 38 HG1 5.7248 -1.2668 -0.5194 H 1 GLU1111111111 0.2157 39 HG2 6.2032 -1.3790 1.1779 H 1 GLU1111111111 0.1780 40 H1 4.0581 1.9264 2.5796 H 1 GLU1111111111 0.2622 41 H2 3.5641 2.4092 1.0890 H 1 GLU1111111111 0.2632 42 H -0.8083 -2.4819 -1.3009 H 3 GLY3333333333 0.3262 43 H -3.3836 1.6710 -2.0902 H 2 UNK2222222222 0.1623 44 HA1 -1.9605 -2.5613 1.4946 H 3 GLY3333333333 0.2172 45 HA2 -1.5821 -4.0453 0.5575 H 3 GLY3333333333 0.1850 46 H -2.5240 0.3042 1.3802 H 2 UNK2222222222 0.1812 47 H -5.5861 1.0386 -1.5686 H 2 UNK2222222222 0.1539 48 H -4.2356 -0.6040 2.9203 H 2 UNK2222222222 0.1571 49 H -7.2897 0.1225 -0.0198 H 2 UNK2222222222 0.1529 50 H -2.5818 -0.7525 -1.4867 H 2 UNK2222222222 0.3609 51 H -6.6170 -0.7104 2.2204 H 2 UNK2222222222 0.1533 52 HE1 9.2461 -1.5645 -0.5851 H 1 GLU1111111111 0.3553 53 H -4.2144 -2.2659 -1.7638 H 3 GLY3333333333 0.3745 @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