@MOLECULE (2S)-2-amino-3-(2,4-diaza-1-azonia-3-azanidacyclopenta-1,4-diene-5-carbonylamino)propanoic acid 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6585 1.5342 0.6164 O.2 1 UNL111111111 -0.5229 2 O -4.4593 0.6651 0.0802 O.2 1 UNL111111111 -0.4734 3 N 0.0280 -0.6562 0.5057 N.am 1 UNL111111111 -0.5273 4 C -3.6502 -0.1907 -0.1474 C.2 1 UNL111111111 0.6055 5 N 2.8496 -1.2469 -0.1813 N.ar 1 UNL111111111 -0.2273 6 CA -2.1767 -0.0435 -0.4768 C.3 1 UNL111111111 -0.0344 7 N 4.1566 -1.0677 -0.4194 N.ar 1 UNL111111111 -0.0091 8 C -1.3715 -0.3713 0.8189 C.3 1 UNL111111111 -0.1109 9 N 4.4943 0.1845 -0.2957 N.ar 1 UNL111111111 -0.0589 10 C 0.9324 0.3623 0.4290 C.2 1 UNL111111111 0.5886 11 N 3.3791 0.8824 0.0398 N.ar 1 UNL111111111 -0.2070 12 C 2.3267 -0.0266 0.1134 C.ar 1 UNL111111111 0.0155 13 N -1.9370 1.3018 -1.0217 N.3 1 UNL111111111 -0.6244 14 H 0.2890 -1.6114 0.2835 H 1 UNL111111111 0.3411 15 OXT -3.9714 -1.5082 -0.0908 O.3 1 UNL111111111 -0.5678 16 HA -1.8988 -0.7781 -1.2882 H 1 UNL111111111 0.1937 17 H -1.8086 -1.2616 1.3312 H 1 UNL111111111 0.1694 18 H -1.4359 0.4849 1.5349 H 1 UNL111111111 0.1781 19 H 3.3821 1.8793 0.1944 H 1 UNL111111111 0.3617 20 H1 -2.5539 1.9976 -0.6221 H 1 UNL111111111 0.2706 21 H2 -0.9794 1.5824 -0.8640 H 1 UNL111111111 0.2762 22 HXT -4.9271 -1.6801 0.1026 H 1 UNL111111111 0.3632 @BOND 1 1 10 2 2 2 4 2 3 3 8 1 4 3 10 am 5 3 14 1 6 4 6 1 7 4 15 1 8 5 7 ar 9 5 12 ar 10 6 8 1 11 6 13 1 12 6 16 1 13 7 9 ar 14 8 17 1 15 8 18 1 16 9 11 ar 17 10 12 1 18 11 12 ar 19 11 19 1 20 13 20 1 21 13 21 1 22 15 22 1