@MOLECULE 2-[5-hydroxy-2-(hydroxymethyl)-4-oxo-1(4h)-pyridinyl]ethanesulfonic acid 27 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.2028 -0.3205 0.0810 S.3 1 UNL1 2.4008 2 O -3.4560 -1.7667 0.8459 O.3 1 UNL1 -0.8476 3 O 0.3457 3.0582 -0.7657 O.3 1 UNL1 -0.5341 4 O -3.3341 -0.5240 -1.3328 O.3 1 UNL1 -0.8828 5 O -4.0229 0.6325 0.7761 O.3 1 UNL1 -0.8931 6 O 3.3272 -2.4750 -0.3917 O.3 1 UNL1 -0.3805 7 O 4.7133 -0.4089 0.6410 O.2 1 UNL1 -0.4309 8 N 0.7996 0.1705 -0.3772 N.ar 1 UNL1 -0.2745 9 C -0.6283 0.2892 -0.7057 C.3 1 UNL1 -0.0633 10 C -1.4849 -0.1322 0.4980 C.3 1 UNL1 -0.6252 11 C 1.5295 1.1862 0.1890 C.ar 1 UNL1 0.1714 12 C 1.3917 -1.0812 -0.5674 C.ar 1 UNL1 -0.1633 13 C 2.8425 1.0175 0.5265 C.ar 1 UNL1 -0.4551 14 C 0.8675 2.5264 0.4302 C.3 1 UNL1 -0.0234 15 C 2.6935 -1.2951 -0.2336 C.ar 1 UNL1 0.0729 16 C 3.5527 -0.2341 0.3513 C.ar 1 UNL1 0.4628 17 H -0.8454 -0.3409 -1.6078 H 1 UNL1 0.1771 18 H -0.8611 1.3367 -1.0281 H 1 UNL1 0.1905 19 H -1.3667 0.5973 1.3267 H 1 UNL1 0.1930 20 H -1.0975 -1.0876 0.9235 H 1 UNL1 0.2073 21 H 0.7622 -1.8565 -1.0049 H 1 UNL1 0.1755 22 H 3.4308 1.8278 0.9505 H 1 UNL1 0.1938 23 H 1.5728 3.2558 0.8767 H 1 UNL1 0.1454 24 H -0.0217 2.4498 1.0899 H 1 UNL1 0.1589 25 H -4.3522 -1.9716 1.1400 H 1 UNL1 0.3933 26 H 1.0587 3.2008 -1.4250 H 1 UNL1 0.3271 27 H 2.7335 -3.1637 -0.7887 H 1 UNL1 0.3037 @BOND 1 17 9 1 2 26 3 1 3 4 1 1 4 18 9 1 5 21 12 1 6 27 6 1 7 3 14 1 8 9 8 1 9 9 10 1 10 12 8 ar 11 12 15 ar 12 6 15 1 13 8 11 ar 14 15 16 ar 15 1 10 1 16 1 5 1 17 1 2 1 18 11 14 1 19 11 13 ar 20 16 13 ar 21 16 7 2 22 14 23 1 23 14 24 1 24 10 20 1 25 10 19 1 26 13 22 1 27 2 25 1