@MOLECULE 6-o-acetyl-3-o-(4-c-acetyl-2,6-dideoxy-3-o-methylhexopyranosyl)-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl)-1,5-anhydro-4-o-(2-isothiocyanato-2-butenoyl)hexitol 49 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 7.2979 -1.5436 -0.7461 S.2 1 UNL1 -0.0071 2 O -2.2729 -2.9738 0.0890 O.2 1 UNL1 0.0249 3 O 0.7614 -0.5934 -1.6891 O.2 1 UNL1 -0.1856 4 O 0.6687 1.5702 -1.1364 O.2 1 UNL1 -0.1180 5 O -1.9305 0.2853 -1.2945 O.2 1 UNL1 -0.4358 6 O 1.3135 -3.0965 -0.4687 O.3 1 UNL1 -0.4618 7 O -4.7077 -1.9061 0.5452 O.2 1 UNL1 -0.3897 8 O 1.6246 5.5727 -0.0640 O.2 1 UNL1 -0.5331 9 O 2.6693 3.5887 1.1362 O.2 1 UNL1 -0.5725 10 O -0.5472 -5.7212 0.8335 O.2 1 UNL1 -0.0994 11 O -3.0833 1.1650 1.7611 O.2 1 UNL1 -0.3165 12 O -5.0931 0.2512 -2.3859 O.2 1 UNL1 -0.2787 13 O 5.2671 2.3512 3.0137 O.2 1 UNL1 -0.1704 14 O 2.2601 -2.9211 -2.5039 O.2 1 UNL1 -0.3064 15 O -1.6787 3.9385 0.3458 O.co2 1 UNL1 -0.4162 16 O -3.7960 4.6507 0.5642 O.co2 1 UNL1 -0.0760 17 O -3.7825 -4.1590 2.7543 O.3 2 UNL2 -0.1891 18 N -4.4642 3.1162 -2.3586 N.2 1 UNL1 -0.1088 19 N 4.6177 -2.0851 -0.9787 N.2 1 UNL1 -0.2803 20 C -0.2114 -1.3416 -1.0590 C.2 1 UNL1 -0.1825 21 C -2.5009 -1.7217 -0.2867 C.3 1 UNL1 -0.1797 22 C -1.5534 -0.8226 -0.9494 C.2 1 UNL1 0.4719 23 C 0.0855 -2.5803 -0.5719 C.2 1 UNL1 0.3999 24 C -3.8390 -1.2291 0.0503 C.2 1 UNL1 0.4834 25 C -0.9445 -3.4140 -0.0182 C.2 1 UNL1 -0.2862 26 C 1.2474 0.3848 -0.8484 C.2 1 UNL1 0.2575 27 C 2.2263 2.6240 0.5255 C.2 1 UNL1 0.5170 28 C 2.7715 1.3013 0.7476 C.3 1 UNL1 -0.0981 29 C 2.2338 0.1904 0.0728 C.2 1 UNL1 -0.1428 30 C 1.1539 2.6934 -0.4443 C.2 1 UNL1 -0.5436 31 C -3.9775 0.2003 -0.2495 C.3 1 UNL1 -0.2142 32 C -0.7411 -4.6571 0.4501 C.1 1 UNL1 0.5292 33 C -3.4713 1.2715 0.6348 C.2 1 UNL1 0.4480 34 C -4.5186 0.7758 -1.4832 C.2 1 UNL1 0.4530 35 C 4.6134 1.6865 2.3425 C.1 1 UNL1 0.6255 36 C -3.5426 2.5263 -0.1750 C.3 1 UNL1 -0.1202 37 C 0.4818 3.8296 -0.7987 C.2 1 UNL1 0.6939 38 C -4.1935 2.2958 -1.4132 C.2 1 UNL1 -0.0248 39 C 2.3457 -2.6278 -1.3592 C.2 1 UNL1 0.6018 40 C 3.8709 0.8779 1.5783 C.2 1 UNL1 -0.4819 41 C -2.8693 3.7671 0.2615 C.2 1 UNL1 0.5098 42 C 2.3124 5.8837 0.8021 C.2 1 UNL1 0.5539 43 C -4.7519 -3.4911 2.7000 C.3 2 UNL2 -0.0744 44 C 3.3686 -1.9291 -0.5713 C.3 1 UNL1 0.0760 45 C -5.8473 -2.7403 2.6509 C.3 2 UNL2 0.2637 46 C 2.9423 -1.0518 0.5438 C.3 1 UNL1 -0.2690 47 C 4.0895 -0.5365 1.4290 C.3 1 UNL1 0.2226 48 C 5.7909 -1.7785 -0.7811 C.1 1 UNL1 0.2176 49 H 2.2711 -1.6304 1.2470 H 1 UNL1 0.2131 @BOND 1 14 39 2 2 12 34 2 3 18 38 2 4 3 20 1 5 3 26 1 6 34 38 1 7 34 31 1 8 38 36 1 9 39 44 1 10 39 6 1 11 5 22 2 12 4 26 1 13 4 30 1 14 20 22 1 15 20 23 2 16 19 48 2 17 19 44 1 18 22 21 1 19 26 29 2 20 37 30 2 21 48 1 2 22 23 6 1 23 23 25 1 24 44 46 1 25 30 27 1 26 21 24 1 27 21 2 1 28 31 24 1 29 31 33 1 30 36 41 1 31 36 33 1 32 8 42 2 33 25 2 1 34 25 32 2 35 24 7 2 36 29 46 1 37 29 28 1 38 41 15 ar 39 41 16 ar 40 32 10 2 41 27 28 1 42 27 9 2 43 46 49 1 44 46 47 1 45 33 11 2 46 28 40 1 47 47 40 1 48 40 35 2 49 35 13 2 50 45 43 1 51 43 17 1