@MOLECULE 1-c-{(2r,4e)-5-(methylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-penten-2-yl}-1-thio-beta-d-glucopyranose 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 S -1.2325 1.3389 2.1872 S.3 1 UNL11111111 -0.1547 2 S 4.4479 -2.5860 -0.3914 S.O 1 UNL11111111 1.1333 3 S -4.6299 -0.6617 -0.3884 S.O2 1 UNL11111111 2.4537 4 O 1.0705 1.4465 1.2589 O.3 1 UNL11111111 -0.4094 5 O -1.5734 1.3591 -1.2177 O.3 1 UNL11111111 -0.6377 6 O 0.2707 3.2529 -2.2764 O.3 1 UNL11111111 -0.5544 7 O 2.9684 2.4235 -1.6303 O.3 1 UNL11111111 -0.5553 8 O 3.6672 1.0366 2.2145 O.3 1 UNL11111111 -0.5488 9 O -1.9976 -1.5190 1.3578 O.2 1 UNL11111111 -0.5813 10 O -3.3829 -1.7131 -0.9505 O.3 1 UNL11111111 -0.4144 11 O 3.7432 -3.2248 -1.5321 O.2 1 UNL11111111 -0.8181 12 O -4.6337 -1.1443 1.1491 O.3 1 UNL11111111 -0.7927 13 O -4.0709 0.6640 -0.5012 O.2 1 UNL11111111 -0.9371 14 O -5.8351 -1.0390 -1.0422 O.2 1 UNL11111111 -0.7866 15 N -2.1149 -1.1925 -0.8936 N.am 1 UNL11111111 -0.3327 16 C -0.1488 1.0085 0.7222 C.3 1 UNL11111111 0.1565 17 C -0.5725 1.9503 -0.4361 C.3 1 UNL11111111 0.0705 18 C 0.5800 2.1521 -1.4469 C.3 1 UNL11111111 0.0647 19 C 1.8828 2.5512 -0.7368 C.3 1 UNL11111111 0.0782 20 C 2.1854 1.5422 0.3816 C.3 1 UNL11111111 0.0102 21 C -0.0990 -0.4766 0.2963 C.3 1 UNL11111111 -0.2338 22 C 0.8225 -1.3261 1.1937 C.3 1 UNL11111111 -0.3019 23 C 3.3122 2.0458 1.2943 C.3 1 UNL11111111 -0.0105 24 C -1.4979 -1.0796 0.3313 C.2 1 UNL11111111 0.5815 25 C 1.8849 -1.9828 0.3673 C.2 1 UNL11111111 -0.0833 26 C 3.1832 -1.8003 0.5949 C.2 1 UNL11111111 -0.4426 27 C 5.1939 -1.0533 -1.0415 C.3 1 UNL11111111 -0.6695 28 H -0.9246 2.9407 -0.0612 H 1 UNL11111111 0.1624 29 H 0.7188 1.2581 -2.0966 H 1 UNL11111111 0.1492 30 H 1.8388 3.6024 -0.3743 H 1 UNL11111111 0.1532 31 H 2.4288 0.5392 -0.0349 H 1 UNL11111111 0.1628 32 H 0.3022 -0.5089 -0.7550 H 1 UNL11111111 0.1873 33 H 1.2697 -0.7072 2.0007 H 1 UNL11111111 0.1699 34 H 0.2459 -2.1098 1.7398 H 1 UNL11111111 0.1841 35 H 4.2415 2.2212 0.7161 H 1 UNL11111111 0.1634 36 H 3.0257 2.9604 1.8437 H 1 UNL11111111 0.1337 37 H -1.0962 0.1729 2.8404 H 1 UNL11111111 0.1855 38 H -2.4860 1.4249 -0.8202 H 1 UNL11111111 0.3978 39 H -0.6116 3.1121 -2.6913 H 1 UNL11111111 0.3403 40 H 2.7878 2.9488 -2.4444 H 1 UNL11111111 0.3426 41 H 1.5112 -2.6201 -0.4446 H 1 UNL11111111 0.1741 42 H -1.9059 -0.6260 -1.7088 H 1 UNL11111111 0.3464 43 H 2.9099 0.8544 2.8119 H 1 UNL11111111 0.3225 44 H 3.5712 -1.1785 1.4008 H 1 UNL11111111 0.1831 45 H 4.4730 -0.4160 -1.5647 H 1 UNL11111111 0.1793 46 H 5.6400 -0.4632 -0.2373 H 1 UNL11111111 0.1731 47 H 5.9780 -1.3009 -1.7638 H 1 UNL11111111 0.1764 48 H -3.7186 -1.3828 1.5009 H 1 UNL11111111 0.4289 @BOND 1 14 3 2 2 10 3 1 3 10 15 1 4 3 12 1 5 3 13 2 6 12 48 1 7 42 15 1 8 15 24 am 9 38 5 1 10 24 9 2 11 24 21 1 12 5 17 1 13 41 25 1 14 32 21 1 15 39 6 1 16 11 2 2 17 29 18 1 18 21 22 1 19 21 16 1 20 34 22 1 21 17 18 1 22 17 16 1 23 17 28 1 24 25 22 1 25 25 26 2 26 6 18 1 27 22 33 1 28 18 19 1 29 16 1 1 30 16 4 1 31 37 1 1 32 2 26 1 33 2 27 1 34 26 44 1 35 45 27 1 36 40 7 1 37 31 20 1 38 47 27 1 39 19 7 1 40 19 20 1 41 19 30 1 42 27 46 1 43 4 20 1 44 20 23 1 45 23 8 1 46 23 35 1 47 23 36 1 48 43 8 1