@MOLECULE (2r,3s,4s)-1-[(2s,3s,4r,5r,6s)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium 22 17 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.4304 -3.2884 0.5611 O.2 1 UNL1 -0.4336 2 O 2.7681 1.4046 2.9313 O.2 1 UNL1 -0.2004 3 O -4.9832 -0.8515 1.5179 O.2 2 UNL2 -0.4495 4 O -1.7900 -0.7510 0.7798 O.3 1 UNL1 -0.3528 5 O 5.2477 -1.0848 -1.8887 O.2 1 UNL1 -0.3571 6 O -3.0792 2.4651 0.0455 O.2 3 UNL3 -0.4592 7 O -0.9184 3.0555 -1.6363 O.2 4 UNL4 -0.4304 8 O -3.4750 0.4389 -1.9750 O.2 5 UNL5 -0.4874 9 O 5.4681 0.4479 0.6041 O.2 1 UNL1 -0.4101 10 C -3.7345 -2.4160 -0.1055 C.2 1 UNL1 0.4304 11 C 2.9189 0.8265 1.9461 C.1 1 UNL1 0.6142 12 C 0.5691 -0.6812 0.1705 C.1 1 UNL1 -1.0722 13 C 2.9109 -1.1050 -1.2356 C.3 1 UNL1 -0.9023 14 C -4.7931 0.2568 1.7077 C.2 2 UNL2 0.4514 15 C -0.6668 -0.7152 0.4833 C.1 1 UNL1 0.7083 16 C 4.2799 -0.8624 -1.2382 C.2 1 UNL1 0.5165 17 C -4.0662 1.8927 0.0485 C.2 3 UNL3 0.4609 18 C -0.7365 2.3078 -0.7963 C.2 4 UNL4 0.4267 19 C -3.9852 -0.3727 -2.5957 C.2 5 UNL5 0.4897 20 C 4.4533 0.0162 0.1647 C.2 1 UNL1 0.3734 21 C 3.0992 0.1727 0.8214 C.2 1 UNL1 -0.8452 22 S 1.9989 -0.6616 -0.2332 S.3 1 UNL1 1.9287 @BOND 1 19 8 2 2 5 16 2 3 7 18 2 4 16 13 1 5 16 20 1 6 13 22 1 7 22 12 1 8 22 21 1 9 10 1 2 10 6 17 2 11 20 9 2 12 20 21 1 13 12 15 3 14 15 4 1 15 21 11 2 16 3 14 2 17 11 2 2