@MOLECULE (3s,4s,5r)-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.8772 -0.6663 -1.7936 O.3 1 UNL111111111 -0.5349 2 O -1.3601 -1.0143 1.7243 O.3 1 UNL111111111 -0.5544 3 O -1.7410 1.7824 0.8740 O.3 1 UNL111111111 -0.5464 4 O 2.9563 -1.0398 0.0252 O.3 1 UNL111111111 -0.5498 5 O 3.0234 1.1816 -0.0976 O.2 1 UNL111111111 -0.4972 6 C -1.9644 -0.2218 -0.4568 C.3 1 UNL111111111 0.0291 7 C -1.1838 -1.2812 0.3570 C.3 1 UNL111111111 0.1565 8 C -1.3291 1.1851 -0.3479 C.3 1 UNL111111111 0.0900 9 C 0.3034 -1.3006 -0.0123 C.3 1 UNL111111111 -0.3179 10 C 0.8862 0.0642 -0.1086 C.2 1 UNL111111111 -0.0763 11 C 0.1676 1.1845 -0.2523 C.2 1 UNL111111111 -0.1183 12 C 2.3579 0.1776 -0.0616 C.2 1 UNL111111111 0.6257 13 H -3.0267 -0.1998 -0.1306 H 1 UNL111111111 0.1287 14 H -1.6416 -2.2905 0.2352 H 1 UNL111111111 0.1528 15 H -1.6630 1.8244 -1.2000 H 1 UNL111111111 0.1323 16 H 0.4382 -1.8341 -0.9821 H 1 UNL111111111 0.1828 17 H 0.8517 -1.9148 0.7403 H 1 UNL111111111 0.1869 18 H 0.6295 2.1763 -0.2868 H 1 UNL111111111 0.1823 19 H -2.5318 -0.2122 -2.3596 H 1 UNL111111111 0.3143 20 H -1.1101 -0.0838 1.9349 H 1 UNL111111111 0.3390 21 H -2.7057 1.9422 0.8821 H 1 UNL111111111 0.3188 22 H 3.9446 -0.9838 0.0589 H 1 UNL111111111 0.3558 @BOND 1 19 1 1 2 1 6 1 3 15 8 1 4 16 9 1 5 6 8 1 6 6 13 1 7 6 7 1 8 8 11 1 9 8 3 1 10 18 11 1 11 11 10 2 12 10 12 1 13 10 9 1 14 5 12 2 15 12 4 1 16 9 7 1 17 9 17 1 18 4 22 1 19 14 7 1 20 7 2 1 21 3 21 1 22 2 20 1