@MOLECULE (1r,4r,5r)-1,4,5-trihydroxy-3-(2-hydroxyethyl)-2-cyclohexene-1-carboxylic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4942 1.1616 0.6264 O.3 1 UNL1111111111 -0.5868 2 C 1.1258 0.8609 0.6979 C.3 1 UNL1111111111 0.0703 3 C 0.4132 1.6498 -0.4303 C.3 1 UNL1111111111 0.1314 4 O 0.5965 3.0337 -0.2201 O.3 1 UNL1111111111 -0.5536 5 C -1.0963 1.4139 -0.3478 C.3 1 UNL1111111111 -0.3376 6 C -1.4252 -0.0792 -0.4191 C.3 1 UNL1111111111 0.2597 7 C -2.7150 -0.3741 0.3648 C.2 1 UNL1111111111 0.5806 8 O -3.2385 0.2642 1.2328 O.2 1 UNL1111111111 -0.4757 9 O -3.2278 -1.5661 -0.0419 O.3 1 UNL1111111111 -0.5829 10 O -1.6588 -0.3243 -1.7879 O.3 1 UNL1111111111 -0.5247 11 C -0.3692 -1.0156 0.0925 C.2 1 UNL1111111111 -0.2955 12 C 0.8109 -0.6032 0.5689 C.2 1 UNL1111111111 0.0190 13 C 1.8810 -1.5608 0.9792 C.3 1 UNL1111111111 -0.3327 14 C 2.6655 -2.0471 -0.2465 C.3 1 UNL1111111111 0.0197 15 O 3.4857 -0.9669 -0.6819 O.3 1 UNL1111111111 -0.5668 16 H 2.9925 0.4783 0.1138 H 1 UNL1111111111 0.3571 17 H 0.8279 1.2526 1.7036 H 1 UNL1111111111 0.1696 18 H 0.8281 1.3991 -1.4296 H 1 UNL1111111111 0.1321 19 H 1.5337 3.2020 0.0328 H 1 UNL1111111111 0.3368 20 H -1.5000 1.8782 0.5787 H 1 UNL1111111111 0.1913 21 H -1.6029 1.9533 -1.1801 H 1 UNL1111111111 0.1918 22 H -1.9617 -1.2487 -1.9385 H 1 UNL1111111111 0.3297 23 H -0.6238 -2.0710 0.0063 H 1 UNL1111111111 0.1693 24 H -4.0742 -1.8117 0.4049 H 1 UNL1111111111 0.3620 25 H 2.5863 -1.0862 1.7024 H 1 UNL1111111111 0.1863 26 H 1.4553 -2.4304 1.5212 H 1 UNL1111111111 0.1646 27 H 3.3764 -2.8527 0.0199 H 1 UNL1111111111 0.1356 28 H 2.0025 -2.3834 -1.0601 H 1 UNL1111111111 0.1217 29 H 3.3620 -0.7913 -1.6349 H 1 UNL1111111111 0.3276 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 12 1 5 2 17 1 6 3 4 1 7 3 5 1 8 3 18 1 9 4 19 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 10 1 15 6 11 1 16 7 8 2 17 7 9 1 18 9 24 1 19 10 22 1 20 11 12 2 21 11 23 1 22 12 13 1 23 13 14 1 24 13 25 1 25 13 26 1 26 14 15 1 27 14 27 1 28 14 28 1 29 15 29 1