@MOLECULE (1s,3r,4r,5r)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5349 0.3467 -0.6418 O.3 1 UNL1111111111 -0.4598 2 O 1.9261 0.3052 0.5091 O.3 1 UNL1111111111 -0.4389 3 O 0.0580 -3.4257 -0.5145 O.3 1 UNL1111111111 -0.5392 4 O 0.6938 -0.1876 2.8864 O.3 1 UNL1111111111 -0.5349 5 O -2.4284 -2.5689 -1.2056 O.3 1 UNL1111111111 -0.5878 6 O -2.5691 -1.7986 0.8846 O.2 1 UNL1111111111 -0.4821 7 O -1.6314 2.5378 -0.1239 O.2 1 UNL1111111111 -0.4687 8 O 2.2576 2.1904 -0.6697 O.2 1 UNL1111111111 -0.4804 9 O -6.6525 2.0165 1.6154 O.3 1 UNL1111111111 -0.4811 10 O -5.8936 -1.2079 -1.7907 O.3 1 UNL1111111111 -0.4542 11 O 6.1631 -1.9444 1.1127 O.3 1 UNL1111111111 -0.4317 12 O 7.3885 1.9607 -1.2989 O.3 1 UNL1111111111 -0.4810 13 O -7.5878 -0.0022 0.0056 O.3 1 UNL1111111111 -0.4610 14 O 8.0915 -0.4036 -0.0928 O.3 1 UNL1111111111 -0.4596 15 C -0.3519 -2.1274 -0.1564 C.3 1 UNL1111111111 0.2670 16 C -0.1178 0.3154 -0.7631 C.3 1 UNL1111111111 0.1062 17 C 0.5281 0.5836 0.6087 C.3 1 UNL1111111111 0.0177 18 C 0.1255 -1.1253 -1.2215 C.3 1 UNL1111111111 -0.3560 19 C 0.0392 -0.4283 1.6690 C.3 1 UNL1111111111 0.1425 20 C 0.2832 -1.8723 1.2120 C.3 1 UNL1111111111 -0.3538 21 C -1.8834 -2.1154 -0.0463 C.2 1 UNL1111111111 0.5958 22 C -2.1905 1.4990 -0.3395 C.2 1 UNL1111111111 0.6142 23 C 2.7093 1.2098 -0.1383 C.2 1 UNL1111111111 0.6026 24 C -3.6335 1.1774 -0.2917 C.ar 1 UNL1111111111 -0.0509 25 C 4.1210 0.7765 -0.1070 C.ar 1 UNL1111111111 -0.0767 26 C -4.1353 0.1835 -1.1287 C.ar 1 UNL1111111111 -0.1980 27 C -4.4368 1.8349 0.6398 C.ar 1 UNL1111111111 -0.2391 28 C 5.0563 1.6130 -0.7233 C.ar 1 UNL1111111111 -0.2392 29 C 4.4982 -0.4142 0.5071 C.ar 1 UNL1111111111 -0.1917 30 C -5.7733 1.4562 0.7429 C.ar 1 UNL1111111111 0.1940 31 C -5.4718 -0.1961 -0.9958 C.ar 1 UNL1111111111 0.2249 32 C 5.8481 -0.7784 0.5028 C.ar 1 UNL1111111111 0.2273 33 C 6.3944 1.2323 -0.7232 C.ar 1 UNL1111111111 0.1867 34 C -6.3045 0.4370 -0.0604 C.ar 1 UNL1111111111 0.0831 35 C 6.8078 0.0377 -0.1168 C.ar 1 UNL1111111111 0.0816 36 H 0.2011 1.0711 -1.5155 H 1 UNL1111111111 0.1629 37 H 0.3810 1.6365 0.9405 H 1 UNL1111111111 0.1782 38 H -0.3870 -1.3145 -2.1853 H 1 UNL1111111111 0.1740 39 H 1.2089 -1.2844 -1.4073 H 1 UNL1111111111 0.1839 40 H -1.0365 -0.2495 1.9212 H 1 UNL1111111111 0.1781 41 H -0.1194 -2.5789 1.9673 H 1 UNL1111111111 0.1812 42 H 1.3697 -2.0923 1.1594 H 1 UNL1111111111 0.1776 43 H -0.4138 -3.7319 -1.3224 H 1 UNL1111111111 0.3357 44 H 1.6676 -0.2353 2.7736 H 1 UNL1111111111 0.3228 45 H -3.4203 -2.5242 -1.2236 H 1 UNL1111111111 0.3707 46 H -3.5038 -0.3084 -1.8715 H 1 UNL1111111111 0.1940 47 H -4.0211 2.6175 1.2728 H 1 UNL1111111111 0.1846 48 H 4.7337 2.5418 -1.1950 H 1 UNL1111111111 0.1884 49 H 3.7704 -1.0712 0.9860 H 1 UNL1111111111 0.1951 50 H -6.2407 2.7547 2.1308 H 1 UNL1111111111 0.3451 51 H -6.8624 -1.3936 -1.6516 H 1 UNL1111111111 0.3495 52 H 7.1373 -2.1402 1.0327 H 1 UNL1111111111 0.3443 53 H 7.0538 2.8253 -1.6483 H 1 UNL1111111111 0.3456 54 H -8.1030 0.5181 0.6805 H 1 UNL1111111111 0.3550 55 H 8.7005 0.2757 -0.4939 H 1 UNL1111111111 0.3553 @BOND 1 1 16 1 2 1 22 1 3 2 17 1 4 2 23 1 5 3 15 1 6 3 43 1 7 4 19 1 8 4 44 1 9 5 21 1 10 5 45 1 11 6 21 2 12 7 22 2 13 8 23 2 14 9 30 1 15 9 50 1 16 10 31 1 17 10 51 1 18 11 32 1 19 11 52 1 20 12 33 1 21 12 53 1 22 13 34 1 23 13 54 1 24 14 35 1 25 14 55 1 26 15 18 1 27 15 20 1 28 15 21 1 29 16 17 1 30 16 18 1 31 16 36 1 32 17 19 1 33 17 37 1 34 18 38 1 35 18 39 1 36 19 20 1 37 19 40 1 38 20 41 1 39 20 42 1 40 22 24 1 41 23 25 1 42 24 26 ar 43 24 27 ar 44 25 28 ar 45 25 29 ar 46 26 31 ar 47 26 46 1 48 27 30 ar 49 27 47 1 50 28 33 ar 51 28 48 1 52 29 32 ar 53 29 49 1 54 30 34 ar 55 31 34 ar 56 32 35 ar 57 33 35 ar