@MOLECULE [(3,6-dihydroxy-2,4-dimethoxyphenyl)sulfanyl]acetic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.7369 -1.2277 -0.6760 S.3 1 UNL11111111111 0.1597 2 O -0.4383 1.5541 -0.4157 O.3 1 UNL11111111111 -0.3456 3 O 3.9832 -0.1450 0.4506 O.3 1 UNL11111111111 -0.2829 4 O 2.1874 2.0712 -0.0010 O.3 1 UNL11111111111 -0.4590 5 O 0.3947 -3.1165 -0.0622 O.3 1 UNL11111111111 -0.4287 6 O -3.1022 1.4200 1.5170 O.3 1 UNL11111111111 -0.5594 7 O -4.3604 0.5885 -0.1176 O.2 1 UNL11111111111 -0.5047 8 C -0.0652 -0.8349 -0.3176 C.ar 1 UNL11111111111 -0.3364 9 C 0.4080 0.4793 -0.3008 C.ar 1 UNL11111111111 0.2214 10 C 1.7466 0.7787 -0.0342 C.ar 1 UNL11111111111 -0.0142 11 C 2.6647 -0.2608 0.2006 C.ar 1 UNL11111111111 0.2931 12 C 0.8691 -1.8501 -0.0645 C.ar 1 UNL11111111111 0.3544 13 C 2.2187 -1.5883 0.1793 C.ar 1 UNL11111111111 -0.4260 14 C -2.5953 -0.7694 0.8783 C.3 1 UNL11111111111 -0.4263 15 C -0.6408 1.9625 -1.7692 C.3 1 UNL11111111111 -0.1929 16 C 4.5307 1.1696 0.5355 C.3 1 UNL11111111111 -0.1904 17 C -3.4472 0.4291 0.6489 C.2 1 UNL11111111111 0.6579 18 H 2.9287 -2.3899 0.3613 H 1 UNL11111111111 0.1891 19 H -1.8663 -0.6030 1.7003 H 1 UNL11111111111 0.2023 20 H -3.2244 -1.6297 1.1895 H 1 UNL11111111111 0.1957 21 H 1.3992 2.6810 0.0374 H 1 UNL11111111111 0.3384 22 H 1.1103 -3.7803 0.1171 H 1 UNL11111111111 0.3258 23 H -1.1229 1.1703 -2.3549 H 1 UNL11111111111 0.1522 24 H 0.3056 2.2628 -2.2277 H 1 UNL11111111111 0.1297 25 H -1.3207 2.8168 -1.6553 H 1 UNL11111111111 0.1525 26 H 4.4267 1.6947 -0.4201 H 1 UNL11111111111 0.1487 27 H 5.5846 0.9607 0.7586 H 1 UNL11111111111 0.1457 28 H 4.0607 1.7349 1.3479 H 1 UNL11111111111 0.1498 29 H -3.6322 2.2455 1.4012 H 1 UNL11111111111 0.3501 @BOND 1 1 8 1 2 1 14 1 3 2 9 1 4 2 15 1 5 3 11 1 6 3 16 1 7 4 10 1 8 4 21 1 9 5 12 1 10 5 22 1 11 6 17 1 12 6 29 1 13 7 17 2 14 8 9 ar 15 8 12 ar 16 9 10 ar 17 10 11 ar 18 11 13 ar 19 12 13 ar 20 13 18 1 21 14 17 1 22 14 19 1 23 14 20 1 24 15 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1