@MOLECULE 1-s-[(1e)-2-(4-hydroxyphenyl)-n-(sulfooxy)ethanimidoyl]-1-thio-beta-d-glucopyranose 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3342 0.7848 2.4052 S.3 1 UNL1111111111 0.0199 2 S -3.5838 1.1745 -0.6323 S.O2 1 UNL1111111111 2.5304 3 O 0.8887 0.4801 -0.0677 O.3 1 UNL1111111111 -0.4046 4 O 4.6200 1.9837 -0.1172 O.3 1 UNL1111111111 -0.5634 5 O 3.3044 1.3241 -2.5789 O.3 1 UNL1111111111 -0.5322 6 O 2.6457 3.1198 1.6942 O.3 1 UNL1111111111 -0.5573 7 O -0.1855 -0.1653 -2.9954 O.3 1 UNL1111111111 -0.5469 8 O -3.0016 0.0904 0.5341 O.2 1 UNL1111111111 -0.4971 9 O 1.8507 -4.6563 -1.0938 O.3 1 UNL1111111111 -0.4651 10 O -4.8056 0.1782 -1.1001 O.3 1 UNL1111111111 -0.8019 11 O -2.6274 1.2769 -1.6863 O.2 1 UNL1111111111 -0.8428 12 O -4.2081 2.2955 -0.0057 O.2 1 UNL1111111111 -0.8665 13 N -1.8789 0.7199 1.0391 N.2 1 UNL1111111111 -0.1733 14 C 3.2208 2.0751 -0.2930 C.3 1 UNL1111111111 0.0747 15 C 2.8858 0.9460 -1.2870 C.3 1 UNL1111111111 0.0703 16 C 1.3569 0.7819 -1.3819 C.3 1 UNL1111111111 0.0278 17 C 2.5265 1.8570 1.0700 C.3 1 UNL1111111111 0.0385 18 C 1.0410 1.5254 0.8552 C.3 1 UNL1111111111 0.0209 19 C 0.9418 -0.4424 -2.2071 C.3 1 UNL1111111111 -0.0139 20 C -1.1485 -0.0205 1.7952 C.2 1 UNL1111111111 0.1079 21 C -1.3671 -1.4430 2.2018 C.3 1 UNL1111111111 -0.2959 22 C -0.4976 -2.3258 1.3555 C.ar 1 UNL1111111111 -0.0744 23 C -0.9564 -2.7479 0.1017 C.ar 1 UNL1111111111 -0.0865 24 C 0.7694 -2.7004 1.8026 C.ar 1 UNL1111111111 -0.0780 25 C -0.1557 -3.5392 -0.7097 C.ar 1 UNL1111111111 -0.2470 26 C 1.5946 -3.4869 1.0024 C.ar 1 UNL1111111111 -0.3058 27 C 1.1163 -3.8926 -0.2438 C.ar 1 UNL1111111111 0.2907 28 H 2.9783 3.0797 -0.7104 H 1 UNL1111111111 0.1558 29 H 3.3952 -0.0018 -1.0041 H 1 UNL1111111111 0.1485 30 H 3.0743 1.0897 1.6614 H 1 UNL1111111111 0.1542 31 H 0.8661 1.7036 -1.7685 H 1 UNL1111111111 0.1665 32 H 0.4550 2.4184 0.5398 H 1 UNL1111111111 0.1727 33 H 0.7332 -1.3151 -1.5571 H 1 UNL1111111111 0.1365 34 H 1.7132 -0.7046 -2.9601 H 1 UNL1111111111 0.1637 35 H 4.9244 2.6776 0.5072 H 1 UNL1111111111 0.3350 36 H 4.2606 1.5597 -2.5564 H 1 UNL1111111111 0.3318 37 H 2.3899 3.0839 2.6376 H 1 UNL1111111111 0.3282 38 H -0.9386 0.1709 -2.4556 H 1 UNL1111111111 0.3443 39 H -2.4425 -1.7208 2.0809 H 1 UNL1111111111 0.1823 40 H -1.1670 -1.5985 3.2848 H 1 UNL1111111111 0.1691 41 H -1.9463 -2.4436 -0.2444 H 1 UNL1111111111 0.1653 42 H 1.1246 -2.3746 2.7803 H 1 UNL1111111111 0.1552 43 H -0.4904 -3.8760 -1.6894 H 1 UNL1111111111 0.1857 44 H 2.5832 -3.7719 1.3437 H 1 UNL1111111111 0.1615 45 H 2.7415 -4.8725 -0.7272 H 1 UNL1111111111 0.3254 46 H -5.6629 0.3273 -0.6672 H 1 UNL1111111111 0.3904 @BOND 1 1 18 1 2 1 20 1 3 2 8 1 4 2 10 1 5 2 11 2 6 2 12 2 7 3 16 1 8 3 18 1 9 4 14 1 10 4 35 1 11 5 15 1 12 5 36 1 13 6 17 1 14 6 37 1 15 7 19 1 16 7 38 1 17 8 13 1 18 9 27 1 19 9 45 1 20 10 46 1 21 13 20 2 22 14 15 1 23 14 17 1 24 14 28 1 25 15 16 1 26 15 29 1 27 16 19 1 28 16 31 1 29 17 18 1 30 17 30 1 31 18 32 1 32 19 33 1 33 19 34 1 34 20 21 1 35 21 22 1 36 21 39 1 37 21 40 1 38 22 23 ar 39 22 24 ar 40 23 25 ar 41 23 41 1 42 24 26 ar 43 24 42 1 44 25 27 ar 45 25 43 1 46 26 27 ar 47 26 44 1