@MOLECULE (4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2041 -0.3279 0.0175 C.3 1 UNL11111111 -0.1461 2 C 3.7357 -0.5865 0.2547 C.3 1 UNL11111111 -0.2566 3 C 2.9139 -0.1080 -0.9573 C.3 1 UNL11111111 -0.2717 4 C 1.4684 -0.2380 -0.6910 C.ar 1 UNL11111111 -0.0989 5 C 0.6096 0.7367 -0.2727 C.ar 1 UNL11111111 -0.2020 6 S 0.6175 -1.7610 -0.8658 S.2 1 UNL11111111 0.2170 7 C -0.8915 -1.0649 -0.3637 C.ar 1 UNL11111111 -0.1770 8 C -0.7333 0.2681 -0.0930 C.ar 1 UNL11111111 -0.1182 9 C -1.8557 1.1332 0.3866 C.3 1 UNL11111111 0.2545 10 C -1.8608 2.4464 -0.4102 C.2 1 UNL11111111 0.5864 11 O -2.5598 2.7552 -1.3337 O.2 1 UNL11111111 -0.4802 12 O -0.9024 3.2831 0.0632 O.3 1 UNL11111111 -0.5702 13 O -1.7173 1.4287 1.7540 O.3 1 UNL11111111 -0.5116 14 C -3.2302 0.4633 0.2654 C.3 1 UNL11111111 -0.3304 15 C -3.1494 -1.0078 0.6778 C.3 1 UNL11111111 0.1592 16 O -4.4533 -1.5166 0.4933 O.3 1 UNL11111111 -0.5546 17 C -2.1807 -1.7931 -0.2536 C.3 1 UNL11111111 0.0944 18 O -2.0477 -3.0362 0.4105 O.3 1 UNL11111111 -0.5535 19 C 6.1246 -0.1534 1.2077 C.3 1 UNL11111111 -0.3227 20 C 5.7850 1.0339 0.3406 C.3 1 UNL11111111 -0.3236 21 H 5.5925 -0.8577 -0.8592 H 1 UNL11111111 0.1520 22 H 3.5705 -1.6670 0.4379 H 1 UNL11111111 0.1495 23 H 3.3822 -0.0744 1.1719 H 1 UNL11111111 0.1508 24 H 5.7233 -0.2171 2.2148 H 1 UNL11111111 0.1575 25 H 7.1251 -0.5739 1.1799 H 1 UNL11111111 0.1547 26 H 6.5430 1.4629 -0.3072 H 1 UNL11111111 0.1539 27 H 5.1400 1.8164 0.7288 H 1 UNL11111111 0.1576 28 H 3.1738 0.9536 -1.1765 H 1 UNL11111111 0.1654 29 H 3.2249 -0.6622 -1.8682 H 1 UNL11111111 0.1573 30 H 0.8893 1.7665 -0.0912 H 1 UNL11111111 0.1816 31 H -2.6508 -1.9659 -1.2524 H 1 UNL11111111 0.1494 32 H -0.8270 1.8074 1.9465 H 1 UNL11111111 0.3324 33 H -3.9680 0.9854 0.9150 H 1 UNL11111111 0.1920 34 H -3.6330 0.5563 -0.7658 H 1 UNL11111111 0.1879 35 H -0.8806 4.1614 -0.3909 H 1 UNL11111111 0.3597 36 H -2.8533 -1.1321 1.7444 H 1 UNL11111111 0.1525 37 H -4.4726 -2.4673 0.7378 H 1 UNL11111111 0.3302 38 H -1.5873 -3.6952 -0.1438 H 1 UNL11111111 0.3212 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 ar 12 4 6 ar 13 5 8 ar 14 5 30 1 15 6 7 ar 16 7 8 ar 17 7 17 1 18 8 9 1 19 9 10 1 20 9 13 1 21 9 14 1 22 10 11 2 23 10 12 1 24 12 35 1 25 13 32 1 26 14 15 1 27 14 33 1 28 14 34 1 29 15 16 1 30 15 17 1 31 15 36 1 32 16 37 1 33 17 18 1 34 17 31 1 35 18 38 1 36 19 20 1 37 19 24 1 38 19 25 1 39 20 26 1 40 20 27 1