@MOLECULE 2,3-di-o-methyl-6-o-sulfonato-alpha-d-glucopyranose 33 33 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.0873 -2.0252 1.2097 O.3 1 UNL1 -0.5242 2 C -2.0544 -1.1476 0.9101 C.3 1 UNL1 0.3369 3 C -2.6105 0.2681 0.6199 C.3 1 UNL1 -0.0247 4 O -3.5314 0.0775 -0.4415 O.3 1 UNL1 -0.3917 5 C -4.5707 1.0401 -0.4856 C.3 1 UNL1 -0.1981 6 C -1.4693 1.1854 0.1345 C.3 1 UNL1 0.0068 7 O -0.6316 1.3088 1.2674 O.3 1 UNL1 -0.4114 8 C 0.2048 2.4530 1.2517 C.3 1 UNL1 -0.1913 9 O -1.4268 -1.6836 -0.2478 O.3 1 UNL1 -0.4551 10 C -0.3539 -0.9443 -0.7720 C.3 1 UNL1 0.0630 11 C 0.8672 -1.0965 0.1607 C.3 1 UNL1 -0.0027 12 O 1.9609 -0.6835 -0.6427 O.3 1 UNL1 -0.7058 13 S 3.2978 -0.0323 0.0590 S.3 1 UNL1 2.3896 14 O 4.3865 -0.3981 -1.1101 O.2 1 UNL1 -0.3026 15 O 3.6132 -0.7907 1.2294 O.3 1 UNL1 -0.8532 16 O 3.1593 1.3934 0.0706 O.2 1 UNL1 -0.8561 17 C -0.7082 0.5290 -1.0379 C.3 1 UNL1 0.0646 18 O -1.5211 0.6054 -2.1833 O.3 1 UNL1 -0.5528 19 H -3.6786 -2.1476 0.4271 H 1 UNL1 0.3435 20 H -1.3716 -1.1876 1.7840 H 1 UNL1 0.1472 21 H -3.1078 0.6766 1.5242 H 1 UNL1 0.1534 22 H -4.1734 2.0515 -0.6097 H 1 UNL1 0.1275 23 H -5.1989 0.9703 0.4085 H 1 UNL1 0.1326 24 H -5.1407 0.7419 -1.3766 H 1 UNL1 0.1535 25 H -1.8649 2.1752 -0.1802 H 1 UNL1 0.1413 26 H -0.3862 3.3716 1.2268 H 1 UNL1 0.1187 27 H 0.9139 2.4183 0.4147 H 1 UNL1 0.1513 28 H 0.7461 2.3696 2.2039 H 1 UNL1 0.1521 29 H -0.1735 -1.4685 -1.7469 H 1 UNL1 0.1801 30 H 1.0330 -2.1589 0.4296 H 1 UNL1 0.1513 31 H 0.7714 -0.4845 1.0760 H 1 UNL1 0.1453 32 H 0.2005 1.1095 -1.3218 H 1 UNL1 0.1687 33 H -2.3980 0.1954 -1.9856 H 1 UNL1 0.3422 @BOND 1 18 33 1 2 18 17 1 3 29 10 1 4 24 5 1 5 32 17 1 6 14 13 2 7 17 10 1 8 17 6 1 9 10 9 1 10 10 11 1 11 12 13 1 12 12 11 1 13 22 5 1 14 5 4 1 15 5 23 1 16 4 3 1 17 9 2 1 18 25 6 1 19 13 16 2 20 13 15 1 21 6 3 1 22 6 7 1 23 11 30 1 24 11 31 1 25 27 8 1 26 19 1 1 27 3 2 1 28 3 21 1 29 2 1 1 30 2 20 1 31 26 8 1 32 8 7 1 33 8 28 1