@MOLECULE 3-(6-hydroxy-3,4-dioxo-1,5-cyclohexadien-1-yl)-l-alanine 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1474 -2.4631 -0.1054 O.2 1 UNL1111111111 -0.3454 2 O 1.4082 0.8788 -1.6540 O.3 1 UNL1111111111 -0.4567 3 OXT 2.9689 1.8581 -0.3899 O.2 1 UNL1111111111 -0.3246 4 O -2.8752 1.8796 0.8471 O.2 1 UNL1111111111 -0.2349 5 O -3.8381 -0.0449 -0.8646 O.2 1 UNL1111111111 -0.2710 6 N 3.6890 -0.7354 0.5953 N.3 1 UNL1111111111 -0.9990 7 C 1.3435 -0.4536 1.2272 C.3 1 UNL1111111111 -1.1188 8 CA 2.3525 -0.4692 0.0565 C.3 1 UNL1111111111 0.6335 9 C -0.0598 -0.2928 0.7512 C.2 1 UNL1111111111 0.6190 10 C -0.6739 -1.3980 -0.0004 C.2 1 UNL1111111111 0.0235 11 C -0.7902 0.8080 0.9919 C.2 1 UNL1111111111 -0.4835 12 C 2.3077 0.8868 -0.6446 C.2 1 UNL1111111111 0.0631 13 C -1.9175 -1.3576 -0.5201 C.2 1 UNL1111111111 -0.5176 14 C -2.1897 0.9430 0.5338 C.2 1 UNL1111111111 0.2439 15 C -2.7558 -0.1744 -0.3560 C.2 1 UNL1111111111 0.2929 16 H 1.6215 0.3329 1.9611 H 1 UNL1111111111 0.3455 17 H 1.4542 -1.4164 1.7867 H 1 UNL1111111111 0.3878 18 HA 2.0811 -1.2864 -0.6695 H 1 UNL1111111111 0.1309 19 H -0.4012 1.6667 1.5441 H 1 UNL1111111111 0.2485 20 H1 4.0400 0.0248 1.1622 H 1 UNL1111111111 0.4096 21 H2 4.3619 -0.9550 -0.1216 H 1 UNL1111111111 0.3730 22 H -2.3556 -2.1746 -1.0856 H 1 UNL1111111111 0.2371 23 H -0.2609 -3.2122 -0.6153 H 1 UNL1111111111 0.3803 24 H 1.3391 1.7381 -2.1419 H 1 UNL1111111111 0.3628 @BOND 1 1 10 1 2 1 23 1 3 2 12 1 4 2 24 1 5 3 12 2 6 4 14 2 7 5 15 2 8 6 8 1 9 6 20 1 10 6 21 1 11 7 8 1 12 7 9 1 13 7 16 1 14 7 17 1 15 8 12 1 16 8 18 1 17 9 10 1 18 9 11 2 19 10 13 2 20 11 14 1 21 11 19 1 22 13 15 1 23 13 22 1 24 14 15 1