@MOLECULE l-gamma-glutamyl-l-alanine 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 O1 -0.6180 -1.6276 0.7638 O.2 1 <1> -0.5285 2 O2 3.1973 1.8393 -0.6110 O.3 1 <1> -0.5750 3 O3 4.2840 0.8985 1.0948 O.2 1 <1> -0.4889 4 O4 -3.7589 0.9931 -1.2959 O.3 1 <1> -0.5736 5 O5 -4.9525 -0.6943 -0.4598 O.2 1 <1> -0.4825 6 N1 -1.5853 0.2820 0.0406 N.am 1 <1> -0.6117 7 N2 4.3753 -1.4699 -0.4670 N.3 1 <1> -0.6396 8 C1 1.9257 -0.9937 -0.0377 C.3 1 <1> -0.3052 9 C2 0.7637 -0.1220 -0.5119 C.3 1 <1> -0.3595 10 C3 3.2654 -0.5190 -0.6348 C.3 1 <1> -0.0066 11 C4 -2.8671 -0.0496 0.6511 C.3 1 <1> 0.0538 12 C5 -0.5105 -0.5822 0.1583 C.2 1 <1> 0.5952 13 C6 -3.2328 0.9409 1.7609 C.3 1 <1> -0.4695 14 C7 3.6737 0.7643 0.0712 C.2 1 <1> 0.6268 15 C8 -3.9759 -0.0017 -0.3962 C.2 1 <1> 0.6009 16 H1 1.9696 -1.0072 1.0719 H 1 <1> 0.1703 17 H2 1.7367 -2.0518 -0.3181 H 1 <1> 0.1716 18 H3 0.6499 -0.1874 -1.6151 H 1 <1> 0.1755 19 H4 0.9664 0.9492 -0.2972 H 1 <1> 0.1787 20 H5 3.1530 -0.3277 -1.7395 H 1 <1> 0.1817 21 H6 -2.8248 -1.1033 1.0709 H 1 <1> 0.2077 22 H7 -1.5329 1.1530 -0.4650 H 1 <1> 0.3260 23 H8 -4.1968 0.6874 2.2219 H 1 <1> 0.1672 24 H9 -2.4766 0.9251 2.5588 H 1 <1> 0.1712 25 H10 -3.2975 1.9719 1.3921 H 1 <1> 0.1610 26 H11 4.1465 -2.3871 -0.8142 H 1 <1> 0.2636 27 H12 4.6893 -1.5349 0.4914 H 1 <1> 0.2708 28 H13 3.4525 2.7079 -0.2147 H 1 <1> 0.3579 29 H14 -4.4582 1.0575 -1.9926 H 1 <1> 0.3605 @BOND 1 1 12 2 2 2 14 1 3 2 28 1 4 3 14 2 5 4 15 1 6 4 29 1 7 5 15 2 8 6 11 1 9 6 12 am 10 6 22 1 11 7 10 1 12 7 26 1 13 7 27 1 14 8 9 1 15 8 10 1 16 8 16 1 17 8 17 1 18 9 12 1 19 9 18 1 20 9 19 1 21 10 14 1 22 10 20 1 23 11 13 1 24 11 15 1 25 11 21 1 26 13 23 1 27 13 24 1 28 13 25 1