@MOLECULE [7-(beta-d-galactopyranosyloxy)-2-oxo-2h-chromen-4-yl]acetic acid 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.7507 0.5514 0.4959 O.3 1 UNL1 -0.4473 2 O -1.3458 -1.1703 0.9335 O.3 1 UNL1 -0.3558 3 O -5.6263 -1.9567 -0.9859 O.3 1 UNL1 -0.5083 4 O -5.5724 0.1658 0.7723 O.3 1 UNL1 -0.5022 5 O -2.9020 -2.8431 -0.7945 O.3 1 UNL1 -0.5514 6 O -2.9090 3.3184 0.3555 O.3 1 UNL1 -0.5332 7 O 1.8856 2.0205 -0.3367 O.2 1 UNL1 -0.3616 8 O 3.2579 3.5716 -1.0035 O.2 1 UNL1 -0.3955 9 O 6.5777 -2.2166 -0.0450 O.3 1 UNL1 -0.5690 10 O 5.1099 -1.4029 -1.5168 O.2 1 UNL1 -0.4690 11 C -4.4901 -1.1323 -1.0009 C.3 1 UNL1 0.0616 12 C -4.9430 0.2491 -0.4751 C.3 1 UNL1 0.0727 13 C -3.3825 -1.7163 -0.1001 C.3 1 UNL1 0.0287 14 C -3.7035 1.1649 -0.3726 C.3 1 UNL1 -0.0008 15 C -2.2530 -0.6649 -0.0302 C.3 1 UNL1 0.2530 16 C -4.0490 2.4944 0.3152 C.3 1 UNL1 -0.0053 17 C -0.0599 -0.7271 0.8078 C.ar 1 UNL1 0.3272 18 C 0.2759 0.5127 0.2968 C.ar 1 UNL1 -0.3767 19 C 0.9119 -1.6563 1.2299 C.ar 1 UNL1 -0.2958 20 C 2.6551 -0.0901 0.5819 C.ar 1 UNL1 -0.2547 21 C 1.6435 0.8061 0.1867 C.ar 1 UNL1 0.3542 22 C 2.2491 -1.3350 1.1069 C.ar 1 UNL1 -0.0050 23 C 4.0188 0.3513 0.4004 C.ar 1 UNL1 0.1925 24 C 5.1566 -0.5519 0.7708 C.3 1 UNL1 -0.3780 25 C 4.2645 1.5776 -0.1175 C.ar 1 UNL1 -0.3802 26 C 3.2039 2.4745 -0.5250 C.ar 1 UNL1 0.6008 27 C 5.5581 -1.3921 -0.4053 C.2 1 UNL1 0.6441 28 H -4.1305 -1.0601 -2.0550 H 1 UNL1 0.1400 29 H -5.7450 0.6688 -1.1257 H 1 UNL1 0.1711 30 H -3.7551 -2.0228 0.8999 H 1 UNL1 0.1575 31 H -3.2252 1.3503 -1.3585 H 1 UNL1 0.1464 32 H -1.7503 -0.4928 -1.0077 H 1 UNL1 0.1422 33 H -4.4486 2.3503 1.3357 H 1 UNL1 0.1416 34 H -4.7673 3.0859 -0.2895 H 1 UNL1 0.1521 35 H -5.3648 -2.8701 -1.2531 H 1 UNL1 0.3257 36 H -4.9377 -0.1265 1.4658 H 1 UNL1 0.3188 37 H -2.1912 -3.2863 -0.2814 H 1 UNL1 0.3356 38 H -2.1815 2.8787 0.8459 H 1 UNL1 0.3258 39 H -0.4586 1.2600 0.0014 H 1 UNL1 0.2067 40 H 0.5932 -2.6134 1.6352 H 1 UNL1 0.1791 41 H 3.0030 -2.0640 1.4153 H 1 UNL1 0.1537 42 H 4.9080 -1.2133 1.6331 H 1 UNL1 0.1974 43 H 6.0451 0.0293 1.1265 H 1 UNL1 0.2038 44 H 5.2717 1.9603 -0.2811 H 1 UNL1 0.1963 45 H 6.9068 -2.7856 -0.7844 H 1 UNL1 0.3613 @BOND 1 28 11 1 2 10 27 2 3 31 14 1 4 35 3 1 5 29 12 1 6 32 15 1 7 8 26 2 8 11 3 1 9 11 12 1 10 11 13 1 11 5 37 1 12 5 13 1 13 45 9 1 14 26 7 ar 15 26 25 ar 16 12 14 1 17 12 4 1 18 27 9 1 19 27 24 1 20 14 16 1 21 14 1 1 22 7 21 ar 23 34 16 1 24 44 25 1 25 25 23 ar 26 13 15 1 27 13 30 1 28 15 1 1 29 15 2 1 30 39 18 1 31 21 18 ar 32 21 20 ar 33 18 17 ar 34 16 6 1 35 16 33 1 36 6 38 1 37 23 20 ar 38 23 24 1 39 20 22 ar 40 24 43 1 41 24 42 1 42 4 36 1 43 17 2 1 44 17 19 ar 45 22 19 ar 46 22 41 1 47 19 40 1