@MOLECULE (2s,3r,4s)-1-[(2r,3s,4s)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydro-1-thiopheniumyl]-2,4,5-trihydroxy-3-pentanyl sulfate 22 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.5563 3.0461 -0.2263 O.2 1 UNL1 -0.4829 2 O 1.7476 -1.8736 2.1845 O.2 1 UNL1 -0.0327 3 O -4.0414 -0.6475 0.5996 O.2 1 UNL1 -0.3790 4 O 4.8884 1.5025 -1.3140 O.2 1 UNL1 -0.1695 5 O -2.0814 2.2479 0.7087 O.2 1 UNL1 -0.5062 6 O 4.6833 -0.3390 0.8471 O.2 1 UNL1 -0.3417 7 O 0.0975 -2.0298 0.3809 O.2 1 UNL1 -1.0167 8 O -2.4352 -2.0894 0.0091 O.3 1 UNL1 -0.7415 9 O -0.8097 -3.0420 -1.7060 O.2 1 UNL1 -0.8072 10 C -4.5043 2.5782 0.8165 C.2 1 UNL1 0.4765 11 C 1.9464 -1.0289 1.4436 C.1 1 UNL1 0.6602 12 C 2.6194 2.1452 -0.9237 C.3 1 UNL1 0.4016 13 C -0.0400 1.4857 -0.1010 C.3 1 UNL1 -0.0594 14 O -1.0256 -0.5308 -1.1954 O.3 1 UNL1 -0.6109 15 C -2.9570 -0.7357 0.1232 C.2 1 UNL1 0.6698 16 C 3.8767 1.3327 -0.6929 C.2 1 UNL1 0.0211 17 C -1.4866 1.3693 0.1115 C.2 1 UNL1 0.5123 18 C 3.7385 0.2262 0.3787 C.2 1 UNL1 0.4049 19 C 2.3365 0.0136 0.6783 C.2 1 UNL1 -0.7381 20 C -1.9158 0.1141 -0.3357 C.3 1 UNL1 -0.3729 21 S 1.3487 1.1706 -0.0656 S.3 1 UNL1 0.5826 22 S -0.9396 -2.1063 -0.6397 S.O2 1 UNL1 2.5298 @BOND 1 9 22 2 2 4 16 2 3 14 22 1 4 14 20 1 5 12 16 1 6 12 21 1 7 16 18 1 8 22 8 1 9 22 7 2 10 20 17 1 11 20 15 1 12 1 10 2 13 13 21 1 14 13 17 1 15 21 19 1 16 8 15 1 17 17 5 2 18 15 3 2 19 18 19 1 20 18 6 2 21 19 11 2 22 11 2 2