@MOLECULE 2-(beta-d-glucopyranosyloxy)-8-hydroxy-1-methoxy-3-methyl-9,10-anthraquinone 54 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.2116 -0.0919 -0.2263 C.3 1 UNL1 0.0703 2 C -4.7305 1.3381 -0.5523 C.3 1 UNL1 0.0720 3 C -4.1894 -0.8420 0.6457 C.3 1 UNL1 0.0293 4 C -3.2727 1.3366 -1.0596 C.3 1 UNL1 0.0374 5 C -2.7975 -0.7309 -0.0102 C.3 1 UNL1 0.2569 6 C 1.1879 -2.6590 -0.4029 C.ar 1 UNL1 -0.1453 7 C 5.6963 -0.7311 -0.9159 C.ar 1 UNL1 -0.1812 8 C 6.1819 1.5282 -0.2021 C.ar 1 UNL1 -0.2464 9 C 6.5933 0.3454 -0.7768 C.ar 1 UNL1 -0.0599 10 C -2.6722 2.7552 -1.0443 C.3 1 UNL1 -0.0038 11 C -1.0775 -3.7102 -0.2489 C.3 1 UNL1 -0.4470 12 C -0.2760 1.0946 2.5085 C.3 1 UNL1 -0.1781 13 H -6.7484 -0.7594 0.8212 H 1 UNL1 0.3369 14 H -6.4403 1.8143 -1.4117 H 1 UNL1 0.3351 15 H -4.0584 -2.7271 1.2270 H 1 UNL1 0.3321 16 H -0.7950 2.2017 -0.8081 H 1 UNL1 0.3371 17 H 3.5532 2.8272 1.1000 H 1 UNL1 0.3816 18 C -0.6110 -1.3575 0.5046 C.ar 1 UNL1 0.0997 19 C 0.2643 -0.2687 0.6966 C.ar 1 UNL1 0.2369 20 C -0.1643 -2.5572 -0.0434 C.ar 1 UNL1 0.0270 21 C 4.8456 1.6427 0.2465 C.ar 1 UNL1 0.3720 22 O 2.2000 1.7398 1.1650 O.2 1 UNL1 -0.4894 23 O 3.8585 -2.8097 -1.0990 O.2 1 UNL1 -0.4134 24 O -6.4051 0.1047 0.5037 O.3 1 UNL1 -0.5615 25 O -5.4823 1.8435 -1.6339 O.3 1 UNL1 -0.5468 26 O -4.6109 -2.1889 0.6192 O.3 1 UNL1 -0.5569 27 O -1.3309 2.7087 -1.4643 O.3 1 UNL1 -0.5367 28 O 4.5306 2.8175 0.8025 O.3 1 UNL1 -0.4680 29 O -1.9064 -1.2642 0.9571 O.3 1 UNL1 -0.3622 30 O -0.2562 0.9255 1.0903 O.3 1 UNL1 -0.3093 31 C 2.5515 0.7272 0.5811 C.2 1 UNL1 0.5239 32 C 3.4705 -1.7615 -0.6372 C.2 1 UNL1 0.4462 33 C 1.6129 -0.3878 0.3533 C.ar 1 UNL1 -0.2032 34 C 2.0557 -1.5927 -0.2142 C.ar 1 UNL1 -0.0805 35 C 3.9337 0.5852 0.1109 C.ar 1 UNL1 -0.3147 36 C 4.3905 -0.6061 -0.4790 C.ar 1 UNL1 -0.0281 37 O -2.4611 0.6343 -0.1333 O.3 1 UNL1 -0.4219 38 H -5.4559 -0.6672 -1.1488 H 1 UNL1 0.1535 39 H -4.8708 2.0047 0.3284 H 1 UNL1 0.1495 40 H -4.1816 -0.4698 1.6933 H 1 UNL1 0.1604 41 H -3.1878 0.8777 -2.0683 H 1 UNL1 0.1532 42 H -2.6953 -1.2598 -0.9784 H 1 UNL1 0.1333 43 H -3.1714 3.4006 -1.7935 H 1 UNL1 0.1585 44 H -2.7308 3.2145 -0.0419 H 1 UNL1 0.1245 45 H 1.5628 -3.5903 -0.8401 H 1 UNL1 0.1870 46 H -1.0988 -4.0275 -1.3035 H 1 UNL1 0.1682 47 H -0.7574 -4.5836 0.3422 H 1 UNL1 0.1685 48 H -2.1157 -3.4950 0.0441 H 1 UNL1 0.1636 49 H 6.0353 -1.6647 -1.3698 H 1 UNL1 0.1789 50 H 6.8516 2.3777 -0.0807 H 1 UNL1 0.1803 51 H 7.6197 0.2317 -1.1294 H 1 UNL1 0.1557 52 H -0.6939 2.1044 2.6092 H 1 UNL1 0.1532 53 H -0.9316 0.3494 2.9680 H 1 UNL1 0.1296 54 H 0.7373 1.0566 2.9204 H 1 UNL1 0.1421 @BOND 1 41 4 1 2 43 10 1 3 25 14 1 4 25 2 1 5 27 10 1 6 27 16 1 7 49 7 1 8 46 11 1 9 38 1 1 10 51 9 1 11 23 32 2 12 4 10 1 13 4 2 1 14 4 37 1 15 10 44 1 16 42 5 1 17 7 9 ar 18 7 36 ar 19 45 6 1 20 9 8 ar 21 32 36 1 22 32 34 1 23 2 1 1 24 2 39 1 25 36 35 ar 26 6 34 ar 27 6 20 ar 28 11 20 1 29 11 48 1 30 11 47 1 31 1 24 1 32 1 3 1 33 34 33 ar 34 8 50 1 35 8 21 ar 36 37 5 1 37 20 18 ar 38 5 3 1 39 5 29 1 40 35 21 ar 41 35 31 1 42 21 28 1 43 33 31 1 44 33 19 ar 45 24 13 1 46 18 19 ar 47 18 29 1 48 31 22 2 49 26 3 1 50 26 15 1 51 3 40 1 52 19 30 1 53 28 17 1 54 30 12 1 55 12 52 1 56 12 54 1 57 12 53 1