@MOLECULE (2s,3s)-4-[(2r,3s,4s)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydro-1-thiopheniumyl]-1,3-dihydroxy-2-butanyl sulfate 38 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.8725 0.9815 0.9934 S.3 1 UNL1 0.8830 2 S -1.9475 -1.6738 -0.2450 S.3 1 UNL1 2.6445 3 O 1.0647 0.0504 -2.0096 O.3 1 UNL1 -0.6403 4 O 4.4564 -0.1394 -1.0558 O.3 1 UNL1 -0.5702 5 O 1.3770 -1.9605 2.1704 O.3 1 UNL1 -0.5877 6 O -1.3715 2.2527 1.9684 O.3 1 UNL1 -0.5781 7 O -2.6002 -0.1617 0.2383 O.3 1 UNL1 -0.7595 8 O -3.2845 2.3798 -1.5266 O.3 1 UNL1 -0.5555 9 O -1.1884 -1.2838 -1.4664 O.2 1 UNL1 -1.0861 10 O -3.0746 -2.5580 -0.3774 O.2 1 UNL1 -0.8713 11 O -0.9708 -1.9297 0.8489 O.3 1 UNL1 -1.0926 12 C 1.6056 -0.6321 0.2117 C.3 1 UNL1 -0.4195 13 C 2.0806 -0.5126 -1.2344 C.3 1 UNL1 0.1319 14 C 3.2389 0.5241 -1.3224 C.3 1 UNL1 0.1279 15 C 3.1140 1.5643 -0.2018 C.3 1 UNL1 -0.4969 16 C 0.3974 1.9096 0.5009 C.3 1 UNL1 -0.5055 17 C 2.1895 -1.7790 1.0441 C.3 1 UNL1 0.0365 18 C -0.8938 1.2817 1.0560 C.3 1 UNL1 0.1111 19 C -1.9260 1.0150 -0.0797 C.3 1 UNL1 0.0946 20 C -3.0097 2.1067 -0.1702 C.3 1 UNL1 -0.0205 21 H 0.4817 -0.8643 0.1774 H 1 UNL1 0.2821 22 H 2.3766 -1.4938 -1.6668 H 1 UNL1 0.1505 23 H 3.2689 0.9921 -2.3321 H 1 UNL1 0.1550 24 H 4.1009 1.6732 0.3078 H 1 UNL1 0.2139 25 H 2.8854 2.5649 -0.6092 H 1 UNL1 0.1900 26 H 0.4640 2.9553 0.8860 H 1 UNL1 0.2108 27 H 0.3289 2.0167 -0.6079 H 1 UNL1 0.2141 28 H 3.1998 -1.5928 1.4479 H 1 UNL1 0.1354 29 H 2.2104 -2.7161 0.4493 H 1 UNL1 0.1400 30 H -0.7313 0.3396 1.6433 H 1 UNL1 0.1722 31 H -1.4172 0.9265 -1.0756 H 1 UNL1 0.1632 32 H 0.1898 -0.4960 -1.9370 H 1 UNL1 0.4287 33 H 4.7772 -0.6305 -1.8401 H 1 UNL1 0.3363 34 H -3.9392 1.7926 0.3407 H 1 UNL1 0.1440 35 H -2.6697 3.0839 0.2182 H 1 UNL1 0.1483 36 H 0.4215 -2.1174 1.8831 H 1 UNL1 0.3974 37 H -2.1761 1.9201 2.4249 H 1 UNL1 0.3430 38 H -3.6116 1.5710 -1.9782 H 1 UNL1 0.3293 @BOND 1 23 14 1 2 3 32 1 3 3 13 1 4 38 8 1 5 33 4 1 6 22 13 1 7 8 20 1 8 9 2 2 9 14 13 1 10 14 4 1 11 14 15 1 12 13 12 1 13 31 19 1 14 25 15 1 15 27 16 1 16 10 2 2 17 2 7 1 18 2 11 1 19 15 24 1 20 15 1 1 21 20 19 1 22 20 35 1 23 20 34 1 24 19 7 1 25 19 18 1 26 21 12 1 27 12 1 1 28 12 17 1 29 29 17 1 30 16 26 1 31 16 1 1 32 16 18 1 33 17 28 1 34 17 5 1 35 18 30 1 36 18 6 1 37 36 5 1 38 6 37 1