@MOLECULE (6r,7r)-9-hydroxy-7-(hydroxymethyl)-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-6-carboxylic acid 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2419 3.3663 -0.1507 O.3 1 UNL1111111111 -0.3108 2 O 4.5971 -1.6166 2.5755 O.3 1 UNL1111111111 -0.5404 3 O 2.0064 4.0546 -0.3898 O.3 1 UNL1111111111 -0.2957 4 O 4.2139 2.2293 -0.3354 O.3 1 UNL1111111111 -0.4256 5 O 2.5833 -3.9885 -1.6233 O.3 1 UNL1111111111 -0.5908 6 O 1.9232 -2.0200 -2.4176 O.2 1 UNL1111111111 -0.4780 7 O -3.9755 -0.3726 -2.0694 O.3 1 UNL1111111111 -0.3006 8 O -3.8409 0.1783 2.6069 O.3 1 UNL1111111111 -0.3118 9 O -5.1917 -0.4745 0.3789 O.3 1 UNL1111111111 -0.2680 10 C 3.3371 -1.9707 0.5576 C.3 1 UNL1111111111 -0.1402 11 C 1.9796 -2.4405 0.0153 C.3 1 UNL1111111111 -0.1814 12 C 3.7324 -0.5968 -0.0041 C.3 1 UNL1111111111 -0.2663 13 C 0.8723 -1.4174 0.2656 C.3 1 UNL1111111111 -0.2687 14 C 1.2813 0.0138 0.0991 C.ar 1 UNL1111111111 0.0762 15 C 2.6153 0.3963 -0.0119 C.ar 1 UNL1111111111 -0.1500 16 C 3.3027 -1.9130 2.0955 C.3 1 UNL1111111111 -0.0085 17 C 0.2316 0.9619 0.0700 C.ar 1 UNL1111111111 -0.1550 18 C 2.9517 1.7633 -0.1877 C.ar 1 UNL1111111111 0.2277 19 C 2.1279 -2.7115 -1.4602 C.2 1 UNL1111111111 0.6289 20 C 0.5892 2.2830 -0.0789 C.ar 1 UNL1111111111 0.1931 21 C 1.9314 2.6915 -0.2135 C.ar 1 UNL1111111111 0.0005 22 C -1.1813 0.5849 0.1460 C.ar 1 UNL1111111111 0.0827 23 C 0.6339 4.5033 -0.3498 C.3 1 UNL1111111111 0.1387 24 C -1.8273 0.5193 1.3768 C.ar 1 UNL1111111111 -0.2579 25 C -1.8570 0.2937 -1.0455 C.ar 1 UNL1111111111 -0.2959 26 C -3.1976 -0.0749 -0.9978 C.ar 1 UNL1111111111 0.1889 27 C -3.1720 0.1481 1.4085 C.ar 1 UNL1111111111 0.1813 28 C -3.8665 -0.1769 0.2399 C.ar 1 UNL1111111111 0.0280 29 C -3.3693 -0.2959 -3.3530 C.3 1 UNL1111111111 -0.2051 30 C -3.7622 -1.0773 3.2781 C.3 1 UNL1111111111 -0.1999 31 C -5.5734 -1.7038 -0.2334 C.3 1 UNL1111111111 -0.2172 32 H 4.1169 -2.7159 0.2553 H 1 UNL1111111111 0.1457 33 H 1.7013 -3.4070 0.5190 H 1 UNL1111111111 0.1718 34 H 4.1099 -0.7171 -1.0437 H 1 UNL1111111111 0.1530 35 H 4.5934 -0.2142 0.5970 H 1 UNL1111111111 0.1660 36 H 0.4699 -1.5462 1.2970 H 1 UNL1111111111 0.1664 37 H 0.0083 -1.6346 -0.4076 H 1 UNL1111111111 0.1765 38 H 2.9473 -2.8555 2.5440 H 1 UNL1111111111 0.1103 39 H 2.7022 -1.0597 2.4687 H 1 UNL1111111111 0.1626 40 H 5.2242 -2.3302 2.3558 H 1 UNL1111111111 0.3077 41 H 0.3890 4.9417 -1.3262 H 1 UNL1111111111 0.1401 42 H 0.5128 5.1651 0.5198 H 1 UNL1111111111 0.1413 43 H -1.3170 0.7713 2.3022 H 1 UNL1111111111 0.1803 44 H -1.3220 0.3637 -1.9900 H 1 UNL1111111111 0.1807 45 H 4.8698 1.4966 -0.4408 H 1 UNL1111111111 0.3211 46 H 2.7059 -4.2556 -2.5639 H 1 UNL1111111111 0.3561 47 H -2.5694 -1.0381 -3.4527 H 1 UNL1111111111 0.1354 48 H -3.0027 0.7149 -3.5527 H 1 UNL1111111111 0.1414 49 H -4.2149 -0.5371 -4.0118 H 1 UNL1111111111 0.1500 50 H -4.2844 -1.8493 2.7048 H 1 UNL1111111111 0.1302 51 H -4.2861 -0.8769 4.2198 H 1 UNL1111111111 0.1482 52 H -2.7198 -1.3548 3.4589 H 1 UNL1111111111 0.1231 53 H -4.8258 -2.4888 -0.1102 H 1 UNL1111111111 0.1244 54 H -5.7788 -1.5333 -1.2969 H 1 UNL1111111111 0.1438 55 H -6.4935 -1.9531 0.3103 H 1 UNL1111111111 0.1455 @BOND 1 1 20 1 2 1 23 1 3 2 16 1 4 2 40 1 5 3 21 1 6 3 23 1 7 4 18 1 8 4 45 1 9 5 19 1 10 5 46 1 11 6 19 2 12 7 26 1 13 7 29 1 14 8 27 1 15 8 30 1 16 9 28 1 17 9 31 1 18 10 11 1 19 10 12 1 20 10 16 1 21 10 32 1 22 11 13 1 23 11 19 1 24 11 33 1 25 12 15 1 26 12 34 1 27 12 35 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 ar 32 14 17 ar 33 15 18 ar 34 16 38 1 35 16 39 1 36 17 20 ar 37 17 22 1 38 18 21 ar 39 20 21 ar 40 22 24 ar 41 22 25 ar 42 23 41 1 43 23 42 1 44 24 27 ar 45 24 43 1 46 25 26 ar 47 25 44 1 48 26 28 ar 49 27 28 ar 50 29 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1