@MOLECULE 4-s-beta-l-glucopyranosyl-4-thio-alpha-d-idopyranose 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0784 1.7626 0.2704 S.3 1 UNL1111111111 0.0387 2 O -1.2969 -0.3536 -0.0898 O.3 1 UNL1111111111 -0.4144 3 O 3.2983 -0.1713 -1.2421 O.3 1 UNL1111111111 -0.4535 4 O 0.7919 -0.9614 1.9299 O.3 1 UNL1111111111 -0.5617 5 O -2.9883 2.8806 -0.0832 O.3 1 UNL1111111111 -0.5281 6 O -5.0389 0.9704 0.6647 O.3 1 UNL1111111111 -0.5564 7 O -4.6176 -1.5940 -0.6110 O.3 1 UNL1111111111 -0.5551 8 O 4.1367 -0.6079 1.6355 O.3 1 UNL1111111111 -0.5418 9 O 2.5625 -2.3165 -1.0220 O.3 1 UNL1111111111 -0.5769 10 O 4.2959 2.4536 -1.0822 O.3 1 UNL1111111111 -0.5372 11 O -0.5945 -2.9084 -0.6113 O.3 1 UNL1111111111 -0.5564 12 C 1.2898 0.4120 -0.0296 C.3 1 UNL1111111111 -0.2993 13 C 1.7834 -0.2035 1.2823 C.3 1 UNL1111111111 0.1135 14 C -1.4610 1.0034 -0.4213 C.3 1 UNL1111111111 -0.0095 15 C 2.4736 0.9121 -0.8536 C.3 1 UNL1111111111 0.0787 16 C -2.7231 1.5465 0.2588 C.3 1 UNL1111111111 0.0495 17 C -3.9307 0.6784 -0.1596 C.3 1 UNL1111111111 0.0324 18 C -3.6606 -0.8201 0.0793 C.3 1 UNL1111111111 0.0807 19 C 2.9825 -1.1536 1.0318 C.3 1 UNL1111111111 -0.0099 20 C -2.3151 -1.2255 -0.5522 C.3 1 UNL1111111111 0.0265 21 C 3.3652 -1.3236 -0.4545 C.3 1 UNL1111111111 0.3515 22 C 3.3834 1.9316 -0.1407 C.3 1 UNL1111111111 -0.0465 23 C -1.8467 -2.5973 -0.0448 C.3 1 UNL1111111111 -0.0111 24 H 0.7794 -0.3898 -0.6331 H 1 UNL1111111111 0.1925 25 H 2.0576 0.5635 2.0479 H 1 UNL1111111111 0.1657 26 H -1.4932 1.1280 -1.5243 H 1 UNL1111111111 0.1407 27 H 2.1581 1.3171 -1.8494 H 1 UNL1111111111 0.1646 28 H -2.6342 1.5915 1.3736 H 1 UNL1111111111 0.1882 29 H -4.2350 0.8727 -1.2121 H 1 UNL1111111111 0.1403 30 H -3.7191 -1.0634 1.1643 H 1 UNL1111111111 0.1547 31 H 2.7670 -2.1571 1.4750 H 1 UNL1111111111 0.1635 32 H -2.3631 -1.1910 -1.6619 H 1 UNL1111111111 0.1461 33 H 4.4058 -1.6909 -0.6238 H 1 UNL1111111111 0.1758 34 H 3.9490 1.4747 0.6935 H 1 UNL1111111111 0.1498 35 H 2.8401 2.8259 0.2111 H 1 UNL1111111111 0.1494 36 H -1.6345 -2.5911 1.0436 H 1 UNL1111111111 0.1579 37 H -2.5916 -3.3820 -0.2754 H 1 UNL1111111111 0.1497 38 H 0.1203 -1.3040 1.2991 H 1 UNL1111111111 0.3397 39 H -2.9441 3.0327 -1.0505 H 1 UNL1111111111 0.3173 40 H -5.1222 1.9439 0.7876 H 1 UNL1111111111 0.3410 41 H -5.5231 -1.2815 -0.3806 H 1 UNL1111111111 0.3429 42 H 4.1059 -0.7344 2.6071 H 1 UNL1111111111 0.3248 43 H 1.6045 -2.1956 -0.8732 H 1 UNL1111111111 0.3320 44 H 4.8006 1.7157 -1.4924 H 1 UNL1111111111 0.3252 45 H -0.6782 -3.1377 -1.5594 H 1 UNL1111111111 0.3245 @BOND 1 1 12 1 2 1 14 1 3 2 14 1 4 2 20 1 5 3 15 1 6 3 21 1 7 4 13 1 8 4 38 1 9 5 16 1 10 5 39 1 11 6 17 1 12 6 40 1 13 7 18 1 14 7 41 1 15 8 19 1 16 8 42 1 17 9 21 1 18 9 43 1 19 10 22 1 20 10 44 1 21 11 23 1 22 11 45 1 23 12 13 1 24 12 15 1 25 12 24 1 26 13 19 1 27 13 25 1 28 14 16 1 29 14 26 1 30 15 22 1 31 15 27 1 32 16 17 1 33 16 28 1 34 17 18 1 35 17 29 1 36 18 20 1 37 18 30 1 38 19 21 1 39 19 31 1 40 20 23 1 41 20 32 1 42 21 33 1 43 22 34 1 44 22 35 1 45 23 36 1 46 23 37 1