@MOLECULE l-gamma-glutamyl-3-sulfo-l-alanylglycine 40 39 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0940 0.5967 4.3056 N.3 1 UNK11 -0.6361 2 C 1.6642 0.2326 4.2870 C.3 1 UNK11 -0.0103 3 C 1.4145 -0.7728 5.3987 C.2 1 UNK11 0.6149 4 O 2.1503 -1.6361 5.7940 O.2 1 UNK11 -0.4967 5 O 0.1733 -0.6029 5.9116 O.3 1 UNK11 -0.5511 6 C 1.1796 -0.3994 2.9656 C.3 1 UNK11 -0.3053 7 C 0.9503 0.6811 1.9082 C.3 1 UNK11 -0.3522 8 C 0.5797 0.0365 0.5948 C.2 1 UNK11 0.6094 9 O 1.0448 -1.0139 0.1918 O.2 1 UNK11 -0.5771 10 N -0.3213 0.7414 -0.1803 N.am 1 UNK11 -0.6120 11 C -0.8215 0.1566 -1.4242 C.3 1 UNK11 0.0391 12 C 0.1977 0.4700 -2.5538 C.2 1 UNK11 0.5581 13 O 0.0525 1.3878 -3.3302 O.2 1 UNK11 -0.5248 14 C -2.1693 0.7492 -1.8438 C.3 1 UNK11 -0.6229 15 S -3.4135 0.6864 -0.5818 S.O2 1 UNK11 2.4183 16 O -3.9937 -0.6198 -0.4423 O.2 1 UNK11 -0.8913 17 O -2.9290 1.4117 0.5656 O.2 1 UNK11 -0.9176 18 O -4.5655 1.6039 -1.3294 O.3 1 UNK11 -0.8394 19 N 1.2690 -0.3892 -2.6163 N.am 2 GLY22 -0.5768 20 CA 2.1905 -0.3053 -3.7353 C.3 2 GLY22 -0.1330 21 C 1.6106 -1.0388 -4.9317 C.2 2 GLY22 0.6165 22 O 2.5825 -1.1862 -5.8704 O.3 2 GLY22 -0.5677 23 OXT 0.4973 -1.4456 -5.1105 O.2 2 GLY22 -0.4788 24 H 3.4189 0.8829 3.3961 H 1 UNK11 0.2573 25 H 3.6777 -0.1610 4.6381 H 1 UNK11 0.2705 26 H 1.0853 1.1774 4.5009 H 1 UNK11 0.1867 27 H -0.0504 -1.2417 6.6351 H 1 UNK11 0.3592 28 H 1.9059 -1.1554 2.5980 H 1 UNK11 0.1768 29 H 0.2373 -0.9644 3.1299 H 1 UNK11 0.1713 30 H 0.1658 1.3897 2.2552 H 1 UNK11 0.1792 31 H 1.8638 1.2952 1.7593 H 1 UNK11 0.1714 32 H -0.7810 1.5812 0.1659 H 1 UNK11 0.3479 33 H -0.9019 -0.9670 -1.3090 H 1 UNK11 0.1863 34 H -2.0283 1.8066 -2.1900 H 1 UNK11 0.2259 35 H -2.5165 0.2384 -2.7733 H 1 UNK11 0.2151 36 H -5.4912 1.3773 -1.1689 H 1 UNK11 0.3943 37 H 1.4253 -1.0954 -1.9020 H 2 GLY22 0.3498 38 HA1 2.3653 0.7662 -4.0301 H 2 GLY22 0.1996 39 HA2 3.1871 -0.7273 -3.4607 H 2 GLY22 0.1847 40 H 2.2699 -1.6137 -6.7059 H 2 GLY22 0.3605 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 2 3 1 5 2 6 1 6 2 26 1 7 3 4 2 8 3 5 1 9 5 27 1 10 6 7 1 11 6 28 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 32 1 20 11 12 1 21 11 14 1 22 11 33 1 23 12 13 2 24 12 19 am 25 14 15 1 26 14 34 1 27 14 35 1 28 15 16 2 29 15 17 2 30 15 18 1 31 18 36 1 32 19 20 1 33 19 37 1 34 20 21 1 35 20 38 1 36 20 39 1 37 21 22 1 38 21 23 2 39 22 40 1