@MOLECULE (2r)-2-({[(5s,6s)-6-amino-5-hydroxy-1,3-cyclohexadien-1-yl]carbonyl}oxy)propanoic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3121 -2.2094 -0.0216 O.3 1 UNL1111111111 -0.5551 2 O 1.0999 0.2771 -0.0157 O.3 1 UNL1111111111 -0.4498 3 O 0.5960 2.4601 0.0552 O.2 1 UNL1111111111 -0.4969 4 O 4.3835 -0.6297 0.7129 O.3 1 UNL1111111111 -0.5578 5 O 2.5618 -1.8700 0.3485 O.2 1 UNL1111111111 -0.4755 6 N -0.5870 -1.5252 -0.7258 N.3 1 UNL1111111111 -0.6452 7 C -1.4479 -0.6652 0.1024 C.3 1 UNL1111111111 0.0202 8 C -2.9009 -0.9153 -0.4104 C.3 1 UNL1111111111 0.1237 9 C -1.1571 0.8181 0.1186 C.2 1 UNL1111111111 -0.2313 10 C -3.8901 0.0444 0.1782 C.2 1 UNL1111111111 -0.0849 11 C -2.1436 1.7207 0.3040 C.2 1 UNL1111111111 -0.0211 12 C -3.5251 1.3021 0.4690 C.2 1 UNL1111111111 -0.2334 13 C 0.2204 1.3154 0.0481 C.2 1 UNL1111111111 0.6174 14 C 2.4955 0.5662 -0.0022 C.3 1 UNL1111111111 0.0998 15 C 2.9578 0.9981 -1.3808 C.3 1 UNL1111111111 -0.4805 16 C 3.0849 -0.7907 0.3581 C.2 1 UNL1111111111 0.6038 17 H -1.3793 -1.0395 1.1663 H 1 UNL1111111111 0.1736 18 H -2.9424 -0.8705 -1.5282 H 1 UNL1111111111 0.1408 19 H -4.8973 -0.3468 0.3142 H 1 UNL1111111111 0.1696 20 H -1.9352 2.7953 0.3566 H 1 UNL1111111111 0.1717 21 H -4.2271 2.0420 0.8479 H 1 UNL1111111111 0.1656 22 H 0.3239 -1.6823 -0.3044 H 1 UNL1111111111 0.2875 23 H -0.4379 -1.1407 -1.6459 H 1 UNL1111111111 0.2505 24 H 2.7140 1.3311 0.7820 H 1 UNL1111111111 0.1773 25 H -2.5717 -2.8418 -0.1990 H 1 UNL1111111111 0.3467 26 H 4.0530 1.0844 -1.4295 H 1 UNL1111111111 0.1753 27 H 2.5394 1.9843 -1.6398 H 1 UNL1111111111 0.1814 28 H 2.6389 0.2963 -2.1625 H 1 UNL1111111111 0.1653 29 H 4.8376 -1.4745 0.9600 H 1 UNL1111111111 0.3611 @BOND 1 1 8 1 2 1 25 1 3 2 13 1 4 2 14 1 5 3 13 2 6 4 16 1 7 4 29 1 8 5 16 2 9 6 7 1 10 6 22 1 11 6 23 1 12 7 8 1 13 7 9 1 14 7 17 1 15 8 10 1 16 8 18 1 17 9 11 2 18 9 13 1 19 10 12 2 20 10 19 1 21 11 12 1 22 11 20 1 23 12 21 1 24 14 15 1 25 14 16 1 26 14 24 1 27 15 26 1 28 15 27 1 29 15 28 1