@MOLECULE (1r,4r,5r)-1,4,5-trihydroxy-3-(hydroxymethyl)-2-cyclohexene-1-carboxylic acid 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0156 0.5543 0.1330 O.3 1 UNL111111111 -0.5576 2 C 1.6485 0.5155 0.5029 C.3 1 UNL111111111 0.0646 3 C 0.9848 1.5829 -0.4045 C.3 1 UNL111111111 0.1558 4 O 1.4210 2.8620 0.0043 O.3 1 UNL111111111 -0.5537 5 C -0.5282 1.5859 -0.1819 C.3 1 UNL111111111 -0.3388 6 C -1.1304 0.1970 -0.4083 C.3 1 UNL111111111 0.2534 7 C -2.3652 0.0093 0.4896 C.2 1 UNL111111111 0.5811 8 O -2.6663 0.5962 1.4897 O.2 1 UNL111111111 -0.4795 9 O -3.1259 -1.0047 0.0039 O.3 1 UNL111111111 -0.5742 10 O -1.5434 0.2055 -1.7557 O.3 1 UNL111111111 -0.5214 11 C -0.2172 -0.9681 -0.1584 C.2 1 UNL111111111 -0.2548 12 C 1.0567 -0.8358 0.2204 C.2 1 UNL111111111 -0.0533 13 C 1.9662 -2.0135 0.3855 C.3 1 UNL111111111 -0.0155 14 O 1.4121 -3.1882 -0.1666 O.3 1 UNL111111111 -0.5288 15 H 3.5892 0.2665 0.8690 H 1 UNL111111111 0.3199 16 H 1.5429 0.7908 1.5781 H 1 UNL111111111 0.1483 17 H 1.2624 1.4295 -1.4708 H 1 UNL111111111 0.1457 18 H 2.3991 2.9133 -0.0654 H 1 UNL111111111 0.3302 19 H -0.7596 1.9709 0.8362 H 1 UNL111111111 0.1916 20 H -1.0024 2.3192 -0.8748 H 1 UNL111111111 0.1933 21 H -2.0189 -0.6257 -1.9885 H 1 UNL111111111 0.3321 22 H -0.6684 -1.9483 -0.3354 H 1 UNL111111111 0.1844 23 H -3.9452 -1.1802 0.5288 H 1 UNL111111111 0.3630 24 H 2.9597 -1.8378 -0.0770 H 1 UNL111111111 0.1420 25 H 2.0973 -2.2850 1.4546 H 1 UNL111111111 0.1568 26 H 1.2836 -3.0839 -1.1332 H 1 UNL111111111 0.3155 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 12 1 5 2 16 1 6 3 4 1 7 3 5 1 8 3 17 1 9 4 18 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 10 1 15 6 11 1 16 7 8 2 17 7 9 1 18 9 23 1 19 10 21 1 20 11 12 2 21 11 22 1 22 12 13 1 23 13 14 1 24 13 24 1 25 13 25 1 26 14 26 1