@MOLECULE 4-thio-4-s-beta-d-xylopyranosyl-d-xylose 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.1199 0.1280 1.5300 S.3 1 UNL111111111 -0.0480 2 O 1.8080 -1.2624 0.6521 O.3 1 UNL111111111 -0.3736 3 O 1.6628 2.2397 -0.3395 O.3 1 UNL111111111 -0.5580 4 O 4.4852 1.6784 -0.1052 O.3 1 UNL111111111 -0.5640 5 O 4.9614 -1.0146 -1.0452 O.3 1 UNL111111111 -0.5482 6 O -2.9005 1.3474 0.9820 O.3 1 UNL111111111 -0.5798 7 O -0.9115 -1.4815 -1.3576 O.3 1 UNL111111111 -0.5456 8 O -4.6009 -0.7011 0.8872 O.3 1 UNL111111111 -0.5254 9 O -4.3022 0.9452 -2.1932 O.2 1 UNL111111111 -0.4348 10 C 2.1816 1.1108 0.3359 C.3 1 UNL111111111 0.0473 11 C 3.4572 0.7789 -0.4680 C.3 1 UNL111111111 0.0716 12 C 1.1906 -0.0600 0.2487 C.3 1 UNL111111111 0.0000 13 C 4.0077 -0.6079 -0.0872 C.3 1 UNL111111111 0.0880 14 C 2.8889 -1.6570 -0.1733 C.3 1 UNL111111111 -0.0827 15 C -1.6092 -0.7064 0.8417 C.3 1 UNL111111111 -0.2676 16 C -2.5100 0.2987 0.1150 C.3 1 UNL111111111 0.1089 17 C -1.2631 -1.8974 -0.0573 C.3 1 UNL111111111 -0.0117 18 C -3.8732 -0.3398 -0.2545 C.3 1 UNL111111111 -0.0006 19 C -4.6770 0.6555 -1.0857 C.2 1 UNL111111111 0.3219 20 H 2.4430 1.3982 1.3792 H 1 UNL111111111 0.1544 21 H 3.2785 0.8696 -1.5640 H 1 UNL111111111 0.1557 22 H 0.7659 -0.1612 -0.7780 H 1 UNL111111111 0.1812 23 H 4.4929 -0.5853 0.9138 H 1 UNL111111111 0.1480 24 H 2.5580 -1.8258 -1.2127 H 1 UNL111111111 0.1482 25 H 3.1915 -2.6241 0.2695 H 1 UNL111111111 0.1616 26 H -2.1534 -1.0849 1.7498 H 1 UNL111111111 0.1940 27 H -2.0193 0.7389 -0.7859 H 1 UNL111111111 0.1508 28 H -0.3538 -2.4446 0.2801 H 1 UNL111111111 0.1777 29 H -2.0987 -2.6216 -0.1090 H 1 UNL111111111 0.1279 30 H -3.7579 -1.3030 -0.8042 H 1 UNL111111111 0.1674 31 H 0.8361 2.5560 0.0757 H 1 UNL111111111 0.3263 32 H 4.1907 2.6021 -0.2651 H 1 UNL111111111 0.3371 33 H 5.6596 -0.3257 -1.1240 H 1 UNL111111111 0.3351 34 H -2.1496 1.9354 1.2049 H 1 UNL111111111 0.3446 35 H -5.5868 1.0662 -0.6388 H 1 UNL111111111 0.1338 36 H -1.6905 -1.1795 -1.8672 H 1 UNL111111111 0.3180 37 H -4.5444 0.0125 1.5691 H 1 UNL111111111 0.3403 @BOND 1 1 12 1 2 1 15 1 3 2 12 1 4 2 14 1 5 3 10 1 6 3 31 1 7 4 11 1 8 4 32 1 9 5 13 1 10 5 33 1 11 6 16 1 12 6 34 1 13 7 17 1 14 7 36 1 15 8 18 1 16 8 37 1 17 9 19 2 18 10 11 1 19 10 12 1 20 10 20 1 21 11 13 1 22 11 21 1 23 12 22 1 24 13 14 1 25 13 23 1 26 14 24 1 27 14 25 1 28 15 16 1 29 15 17 1 30 15 26 1 31 16 18 1 32 16 27 1 33 17 28 1 34 17 29 1 35 18 19 1 36 18 30 1 37 19 35 1