@MOLECULE 1-s-[(1z,4e)-5-(methylsulfinyl)-n-(sulfooxy)-4-pentenimidoyl]-1-thio-beta-d-glucopyranose 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.4565 0.2948 -2.2499 S.3 1 UNL1111111111 0.1001 2 S 0.1941 3.8578 0.7787 S.O2 1 UNL1111111111 2.5160 3 S 5.3051 -2.2025 0.1937 S.O 1 UNL1111111111 1.1297 4 O -1.4786 -1.1417 -0.1685 O.3 1 UNL1111111111 -0.3976 5 O -5.4344 -2.1618 0.1066 O.3 1 UNL1111111111 -0.5597 6 O -3.6136 -2.8392 2.1582 O.3 1 UNL1111111111 -0.5502 7 O -4.6294 0.0731 -1.5504 O.3 1 UNL1111111111 -0.5232 8 O 0.2519 -1.8608 2.0758 O.3 1 UNL1111111111 -0.5460 9 O 0.8399 2.5535 -0.0906 O.2 1 UNL1111111111 -0.4740 10 O 1.5821 4.1278 1.6223 O.3 1 UNL1111111111 -0.8081 11 O -0.8316 3.4291 1.6716 O.2 1 UNL1111111111 -0.8237 12 O 0.0577 4.9793 -0.0997 O.2 1 UNL1111111111 -0.8806 13 O 5.5396 -2.6000 -1.2182 O.2 1 UNL1111111111 -0.8180 14 N -0.2513 2.0136 -0.7435 N.2 1 UNL1111111111 -0.1838 15 C -4.2506 -1.4246 0.3020 C.3 1 UNL1111111111 0.0357 16 C -3.2168 -2.4155 0.8746 C.3 1 UNL1111111111 0.0657 17 C -1.8801 -1.6736 1.0888 C.3 1 UNL1111111111 0.0457 18 C -3.7062 -0.8290 -1.0120 C.3 1 UNL1111111111 0.0380 19 C -2.3520 -0.1729 -0.7042 C.3 1 UNL1111111111 -0.0129 20 C -0.7576 -2.6468 1.4621 C.3 1 UNL1111111111 -0.0230 21 C 0.0170 1.0049 -1.4965 C.2 1 UNL1111111111 0.0858 22 C 1.3366 0.3654 -1.7463 C.3 1 UNL1111111111 -0.2881 23 C 1.5260 -0.7914 -0.7517 C.3 1 UNL1111111111 -0.3015 24 C 2.9185 -1.3226 -0.8235 C.2 1 UNL1111111111 -0.0477 25 C 3.6826 -1.4689 0.2578 C.2 1 UNL1111111111 -0.4708 26 C 6.2697 -0.6716 0.4563 C.3 1 UNL1111111111 -0.6666 27 H -4.5188 -0.6397 1.0462 H 1 UNL1111111111 0.1541 28 H -3.1085 -3.3123 0.2182 H 1 UNL1111111111 0.1444 29 H -3.6356 -1.6104 -1.8090 H 1 UNL1111111111 0.1749 30 H -1.9696 -0.8632 1.8506 H 1 UNL1111111111 0.1678 31 H -2.4547 0.6998 -0.0222 H 1 UNL1111111111 0.1686 32 H -0.3018 -3.1102 0.5659 H 1 UNL1111111111 0.1411 33 H -1.1289 -3.4251 2.1542 H 1 UNL1111111111 0.1440 34 H -5.7682 -2.0675 -0.8106 H 1 UNL1111111111 0.3401 35 H -4.5736 -3.0685 2.1499 H 1 UNL1111111111 0.3425 36 H -4.7596 0.8548 -0.9703 H 1 UNL1111111111 0.3241 37 H 0.6785 -2.3601 2.7990 H 1 UNL1111111111 0.3139 38 H 1.4359 0.0011 -2.7906 H 1 UNL1111111111 0.1677 39 H 2.1562 1.1109 -1.6171 H 1 UNL1111111111 0.1756 40 H 0.8022 -1.6093 -0.9639 H 1 UNL1111111111 0.1741 41 H 1.2601 -0.4626 0.2794 H 1 UNL1111111111 0.1840 42 H 3.2601 -1.5990 -1.8295 H 1 UNL1111111111 0.1694 43 H 3.3548 -1.1949 1.2550 H 1 UNL1111111111 0.1692 44 H 6.0199 0.1112 -0.2653 H 1 UNL1111111111 0.1727 45 H 6.1079 -0.2778 1.4603 H 1 UNL1111111111 0.1655 46 H 7.3358 -0.8871 0.3344 H 1 UNL1111111111 0.1744 47 H 2.1190 4.8806 1.3237 H 1 UNL1111111111 0.3908 @BOND 1 1 19 1 2 1 21 1 3 2 9 1 4 2 10 1 5 2 11 2 6 2 12 2 7 3 13 2 8 3 25 1 9 3 26 1 10 4 17 1 11 4 19 1 12 5 15 1 13 5 34 1 14 6 16 1 15 6 35 1 16 7 18 1 17 7 36 1 18 8 20 1 19 8 37 1 20 9 14 1 21 10 47 1 22 14 21 2 23 15 16 1 24 15 18 1 25 15 27 1 26 16 17 1 27 16 28 1 28 17 20 1 29 17 30 1 30 18 19 1 31 18 29 1 32 19 31 1 33 20 32 1 34 20 33 1 35 21 22 1 36 22 23 1 37 22 38 1 38 22 39 1 39 23 24 1 40 23 40 1 41 23 41 1 42 24 25 2 43 24 42 1 44 25 43 1 45 26 44 1 46 26 45 1 47 26 46 1