@MOLECULE 4-methyl-2-oxo-2h-chromen-7-yl 5-thio-beta-d-xylopyranoside 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.3109 0.3170 -1.6879 S.3 1 UNL1 0.0525 2 O -1.0719 0.8194 -0.6052 O.3 1 UNL1 -0.3645 3 O -2.2040 0.9442 1.8704 O.3 1 UNL1 -0.5403 4 O -2.8273 -2.2165 0.1639 O.3 1 UNL1 -0.5409 5 O -5.1185 -0.8932 0.7494 O.3 1 UNL1 -0.5543 6 O 3.0482 -1.5120 -0.2725 O.2 1 UNL1 -0.3742 7 O 4.8666 -2.6810 -0.0181 O.2 1 UNL1 -0.4080 8 C -2.9339 -0.1903 1.4857 C.3 1 UNL1 0.0416 9 C -2.1075 -1.0444 0.5003 C.3 1 UNL1 0.0399 10 C -4.3169 0.2409 0.9419 C.3 1 UNL1 0.1247 11 C -1.8391 -0.3582 -0.8480 C.3 1 UNL1 0.0146 12 C -4.2371 1.0914 -0.3232 C.3 1 UNL1 -0.3978 13 C 0.2693 0.7232 -0.4293 C.ar 1 UNL1 0.3331 14 C 1.0043 -0.4493 -0.4723 C.ar 1 UNL1 -0.4090 15 C 3.0212 0.8822 0.0151 C.ar 1 UNL1 -0.2873 16 C 0.8673 1.9817 -0.1848 C.ar 1 UNL1 -0.3127 17 C 2.3865 -0.3465 -0.2410 C.ar 1 UNL1 0.3743 18 C 2.2264 2.0452 0.0323 C.ar 1 UNL1 0.0107 19 C 4.4456 0.8714 0.2461 C.ar 1 UNL1 0.2251 20 C 5.1087 -0.3097 0.2323 C.ar 1 UNL1 -0.4254 21 C 5.1591 2.1522 0.4978 C.3 1 UNL1 -0.4725 22 C 4.4373 -1.5628 -0.0064 C.ar 1 UNL1 0.6074 23 H -3.0756 -0.7400 2.4486 H 1 UNL1 0.1606 24 H -1.1367 -1.3271 0.9789 H 1 UNL1 0.1528 25 H -4.8722 0.8004 1.7388 H 1 UNL1 0.1587 26 H -1.3273 -1.0433 -1.5631 H 1 UNL1 0.1769 27 H -3.8097 2.0849 -0.0879 H 1 UNL1 0.1725 28 H -5.2646 1.2718 -0.7081 H 1 UNL1 0.1875 29 H -1.7822 1.3719 1.0929 H 1 UNL1 0.3343 30 H -2.8062 -2.8583 0.9079 H 1 UNL1 0.3321 31 H -4.6475 -1.5667 0.2032 H 1 UNL1 0.3445 32 H 0.5745 -1.4249 -0.6770 H 1 UNL1 0.1969 33 H 0.2457 2.8735 -0.1762 H 1 UNL1 0.1802 34 H 2.6975 3.0121 0.2237 H 1 UNL1 0.1555 35 H 6.1821 -0.3854 0.4027 H 1 UNL1 0.1966 36 H 5.0409 2.8528 -0.3455 H 1 UNL1 0.1723 37 H 4.7767 2.6556 1.4002 H 1 UNL1 0.1726 38 H 6.2410 2.0161 0.6463 H 1 UNL1 0.1688 @BOND 1 1 11 1 2 1 12 1 3 26 11 1 4 11 2 1 5 11 9 1 6 28 12 1 7 32 14 1 8 2 13 1 9 14 13 ar 10 14 17 ar 11 13 16 ar 12 36 21 1 13 12 27 1 14 12 10 1 15 6 17 ar 16 6 22 ar 17 17 15 ar 18 16 33 1 19 16 18 ar 20 7 22 2 21 22 20 ar 22 15 18 ar 23 15 19 ar 24 18 34 1 25 4 9 1 26 4 30 1 27 31 5 1 28 20 19 ar 29 20 35 1 30 19 21 1 31 21 38 1 32 21 37 1 33 9 24 1 34 9 8 1 35 5 10 1 36 10 8 1 37 10 25 1 38 29 3 1 39 8 3 1 40 8 23 1