@MOLECULE (4-methylumbelliferone)-beta-d-xylopyranoside 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.9580 1.0330 0.6599 O.3 1 UNL1 -0.4042 2 O -0.9834 -0.9710 0.9416 O.3 1 UNL1 -0.3191 3 O -5.5125 -0.7867 -0.1092 O.3 1 UNL1 -0.5249 4 O -3.0458 -2.2868 -0.3581 O.3 1 UNL1 -0.5059 5 O -5.1395 2.0377 -0.8177 O.3 1 UNL1 -0.5404 6 O 2.9552 1.5559 0.2509 O.2 1 UNL1 -0.3652 7 O 4.7190 2.8100 -0.0034 O.2 1 UNL1 -0.4128 8 C -4.2932 -0.1848 -0.4832 C.3 1 UNL1 0.0276 9 C -3.2046 -1.0177 0.2147 C.3 1 UNL1 0.0721 10 C -4.2714 1.2830 -0.0083 C.3 1 UNL1 0.0482 11 C -1.8572 -0.2641 0.0879 C.3 1 UNL1 0.2419 12 C -2.8536 1.8746 -0.0303 C.3 1 UNL1 -0.0897 13 C 0.3396 -0.8486 0.6019 C.ar 1 UNL1 0.2932 14 C 0.9903 0.3710 0.5600 C.ar 1 UNL1 -0.3366 15 C 3.0447 -0.8412 -0.0537 C.ar 1 UNL1 -0.2558 16 C 0.9918 -2.0696 0.3490 C.ar 1 UNL1 -0.2814 17 C 2.3595 0.3504 0.2492 C.ar 1 UNL1 0.3275 18 C 2.3305 -2.0526 0.0166 C.ar 1 UNL1 -0.0281 19 C 4.4394 -0.7408 -0.4202 C.ar 1 UNL1 0.2146 20 C 5.0334 0.4759 -0.4270 C.ar 1 UNL1 -0.4167 21 C 5.1966 -1.9674 -0.7921 C.3 1 UNL1 -0.4716 22 C 4.3226 1.6802 -0.0704 C.ar 1 UNL1 0.6041 23 H -4.2129 -0.2529 -1.5923 H 1 UNL1 0.1230 24 H -3.4582 -1.2422 1.2775 H 1 UNL1 0.1931 25 H -4.7370 1.3743 1.0035 H 1 UNL1 0.1774 26 H -1.4672 -0.1981 -0.9454 H 1 UNL1 0.1204 27 H -2.7969 2.8143 0.5539 H 1 UNL1 0.1708 28 H -2.4937 2.0682 -1.0542 H 1 UNL1 0.1260 29 H -6.2598 -0.1738 -0.2979 H 1 UNL1 0.3279 30 H -3.2631 -2.2906 -1.3136 H 1 UNL1 0.3090 31 H -4.8079 2.1251 -1.7356 H 1 UNL1 0.3151 32 H 0.4759 1.3088 0.7743 H 1 UNL1 0.2118 33 H 0.4234 -2.9953 0.4134 H 1 UNL1 0.1865 34 H 2.8457 -2.9901 -0.1979 H 1 UNL1 0.1555 35 H 6.0787 0.6217 -0.6935 H 1 UNL1 0.1950 36 H 6.2495 -1.7581 -1.0365 H 1 UNL1 0.1681 37 H 5.2023 -2.7085 0.0228 H 1 UNL1 0.1729 38 H 4.7595 -2.4558 -1.6775 H 1 UNL1 0.1708 @BOND 1 31 5 1 2 38 21 1 3 23 8 1 4 30 4 1 5 28 12 1 6 36 21 1 7 26 11 1 8 5 10 1 9 21 19 1 10 21 37 1 11 35 20 1 12 8 3 1 13 8 10 1 14 8 9 1 15 20 19 ar 16 20 22 ar 17 19 15 ar 18 4 9 1 19 29 3 1 20 34 18 1 21 22 7 2 22 22 6 ar 23 15 18 ar 24 15 17 ar 25 12 10 1 26 12 27 1 27 12 1 1 28 10 25 1 29 18 16 ar 30 11 9 1 31 11 1 1 32 11 2 1 33 9 24 1 34 17 6 ar 35 17 14 ar 36 16 33 1 37 16 13 ar 38 14 13 ar 39 14 32 1 40 13 2 1