@MOLECULE 3-(3,4-dioxo-1,5-cyclohexadien-1-yl)-l-alanine 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4640 -0.9857 1.5185 O.3 1 UNL11111111111 -0.5491 2 OXT 2.9202 -1.6502 -0.0439 O.2 1 UNL11111111111 -0.4910 3 O -2.6228 -1.8402 -0.6501 O.2 1 UNL11111111111 -0.3305 4 O -3.9251 0.2247 0.6253 O.2 1 UNL11111111111 -0.3301 5 N 3.6883 1.0949 -0.1570 N.3 1 UNL11111111111 -0.6409 6 C 1.3372 0.8903 -1.0898 C.3 1 UNL11111111111 -0.3540 7 CA 2.2994 0.7137 0.1140 C.3 1 UNL11111111111 0.0054 8 C -0.0726 0.6364 -0.6597 C.2 1 UNL11111111111 0.0651 9 C -0.7119 -0.5055 -0.9671 C.2 1 UNL11111111111 -0.2846 10 C -0.7199 1.6786 0.1363 C.2 1 UNL11111111111 -0.1130 11 C 2.3083 -0.7635 0.4858 C.2 1 UNL11111111111 0.6244 12 C -2.0726 -0.7841 -0.4801 C.2 1 UNL11111111111 0.3474 13 C -1.9763 1.5444 0.5848 C.2 1 UNL11111111111 -0.2381 14 C -2.7758 0.3387 0.2905 C.2 1 UNL11111111111 0.3364 15 H 1.6387 0.2147 -1.9192 H 1 UNL11111111111 0.1746 16 H 1.4416 1.9137 -1.5044 H 1 UNL11111111111 0.1662 17 HA 1.9401 1.3275 0.9879 H 1 UNL11111111111 0.1836 18 H -0.2613 -1.2992 -1.5652 H 1 UNL11111111111 0.1878 19 H -0.1322 2.5737 0.3508 H 1 UNL11111111111 0.1608 20 H1 3.7760 2.0378 -0.4950 H 1 UNL11111111111 0.2634 21 H2 4.1582 0.4545 -0.7817 H 1 UNL11111111111 0.2743 22 H -2.4794 2.3069 1.1805 H 1 UNL11111111111 0.1803 23 H 1.4224 -1.9345 1.8052 H 1 UNL11111111111 0.3617 @BOND 1 1 11 1 2 1 23 1 3 2 11 2 4 3 12 2 5 4 14 2 6 5 7 1 7 5 20 1 8 5 21 1 9 6 7 1 10 6 8 1 11 6 15 1 12 6 16 1 13 7 11 1 14 7 17 1 15 8 9 2 16 8 10 1 17 9 12 1 18 9 18 1 19 10 13 2 20 10 19 1 21 12 14 1 22 13 14 1 23 13 22 1