@MOLECULE (5r,8s)-1,1',3,4',5,6',8'-heptahydroxy-9,9'-dioxo-5,7,8,9-tetrahydro-6h,9'h-2,2'-bixanthen-8-yl beta-d-glucopyranoside 77 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.5136 -0.2400 0.0990 O.3 1 UNL1 -0.3873 2 O -6.6175 -1.0231 0.1536 O.3 1 UNL1 -0.4586 3 O -3.5943 -2.8131 -0.8174 O.3 1 UNL1 -0.5709 4 O -2.1178 3.6505 0.5167 O.2 1 UNL1 -0.2403 5 O -5.2850 -4.8681 0.3789 O.3 1 UNL1 -0.5665 6 O -8.0368 -4.3053 -0.1666 O.3 1 UNL1 -0.5541 7 O -4.5155 3.5638 2.2475 O.3 1 UNL1 -0.5133 8 O -9.4790 -0.6636 -0.4073 O.3 1 UNL1 -0.5484 9 O -2.0899 -0.1142 -1.0716 O.2 1 UNL1 -0.5596 10 O 0.5274 -0.0246 -1.1177 O.3 1 UNL1 -0.4312 11 O 2.5900 3.9073 0.2832 O.3 1 UNL1 -0.4268 12 O 6.5957 -0.3494 -1.4898 O.2 1 UNL1 -0.2007 13 O 2.9968 0.6529 1.5945 O.3 1 UNL1 -0.4351 14 O 5.2901 0.8524 -3.3866 O.3 1 UNL1 -0.4342 15 O 5.1811 -0.6619 2.3541 O.2 1 UNL1 -0.5965 16 O 7.3841 -1.9891 2.9813 O.3 1 UNL1 -0.4501 17 O 10.5134 -2.7092 -0.3736 O.3 1 UNL1 -0.4490 18 C -4.6550 1.0573 -0.4773 C.3 1 UNL1 0.1628 19 C -5.3498 -1.2115 -0.4616 C.3 1 UNL1 0.2562 20 C -4.7198 -2.5481 -0.0127 C.3 1 UNL1 0.0409 21 C -5.6995 -3.6979 -0.2957 C.3 1 UNL1 0.0685 22 C -7.0833 -3.3767 0.3009 C.3 1 UNL1 0.0669 23 C -7.5717 -2.0036 -0.2150 C.3 1 UNL1 0.0810 24 C -5.8423 1.7486 0.2116 C.3 1 UNL1 -0.3271 25 C -3.3355 1.7176 -0.2159 C.ar 1 UNL1 -0.3115 26 C -5.7260 3.2686 0.1641 C.3 1 UNL1 -0.3241 27 C -4.4406 3.7435 0.8558 C.3 1 UNL1 0.1337 28 C -3.2662 2.9452 0.3336 C.ar 1 UNL1 0.2194 29 C -8.8608 -1.5726 0.4918 C.3 1 UNL1 -0.0189 30 C -2.1107 1.0072 -0.5807 C.ar 1 UNL1 0.5712 31 C -0.8856 1.7476 -0.3339 C.ar 1 UNL1 -0.4924 32 C -0.9338 3.0434 0.1941 C.ar 1 UNL1 0.3815 33 C 0.3920 1.1967 -0.6105 C.ar 1 UNL1 0.4681 34 C 0.1971 3.8166 0.4206 C.ar 1 UNL1 -0.4822 35 C 1.5694 1.9278 -0.3819 C.ar 1 UNL1 -0.2689 36 C 1.4384 3.2306 0.1223 C.ar 1 UNL1 0.4327 37 C 2.8753 1.3375 -0.6420 C.ar 1 UNL1 -0.0471 38 C 3.5838 0.6872 0.3938 C.ar 1 UNL1 0.3703 39 C 3.4363 1.3957 -1.9121 C.ar 1 UNL1 -0.1315 40 C 4.8444 0.1056 0.1558 C.ar 1 UNL1 -0.3804 41 C 5.3825 0.1802 -1.1359 C.ar 1 UNL1 0.2176 42 C 4.6851 0.8214 -2.1652 C.ar 1 UNL1 0.1008 43 C 5.6035 -0.5698 1.1987 C.ar 1 UNL1 0.5839 44 C 6.8752 -1.1237 0.7995 C.ar 1 UNL1 -0.4907 45 C 7.3155 -0.9905 -0.5277 C.ar 1 UNL1 0.3896 46 C 7.7228 -1.8154 1.7045 C.ar 1 UNL1 0.4756 47 C 8.5284 -1.5021 -0.9765 C.ar 1 UNL1 -0.4880 48 C 8.9495 -2.3449 1.2986 C.ar 1 UNL1 -0.4387 49 C 9.3227 -2.1761 -0.0359 C.ar 1 UNL1 0.4419 50 H -4.8191 0.9705 -1.5790 H 1 UNL1 0.1373 51 H -5.4478 -1.1109 -1.5621 H 1 UNL1 0.1260 52 H -4.4034 -2.5167 1.0537 H 1 UNL1 0.1608 53 H -5.7537 -3.9315 -1.3840 H 1 UNL1 0.1526 54 H -7.0579 -3.4255 1.4122 H 1 UNL1 0.1484 55 H -7.7136 -2.0048 -1.3201 H 1 UNL1 0.1574 56 H -5.9200 1.3818 1.2564 H 1 UNL1 0.1674 57 H -6.7917 1.4084 -0.2548 H 1 UNL1 0.1784 58 H -5.7554 3.6309 -0.8810 H 1 UNL1 0.1567 59 H -6.6004 3.7309 0.6679 H 1 UNL1 0.1676 60 H -4.2797 4.8443 0.7574 H 1 UNL1 0.1673 61 H -8.6496 -1.0535 1.4444 H 1 UNL1 0.1320 62 H -9.5314 -2.4381 0.6542 H 1 UNL1 0.1404 63 H -2.9994 -2.0197 -0.8349 H 1 UNL1 0.3615 64 H -4.3343 -5.0372 0.1876 H 1 UNL1 0.3427 65 H -7.6934 -5.2195 -0.0373 H 1 UNL1 0.3396 66 H -4.7074 2.6210 2.4650 H 1 UNL1 0.3251 67 H 0.1177 4.8193 0.8198 H 1 UNL1 0.1912 68 H -10.3347 -0.3642 -0.0481 H 1 UNL1 0.3101 69 H -0.3899 -0.4750 -1.2248 H 1 UNL1 0.3832 70 H 2.8945 1.8928 -2.7176 H 1 UNL1 0.1699 71 H 2.4511 4.8072 0.6802 H 1 UNL1 0.3325 72 H 3.5858 0.1634 2.2649 H 1 UNL1 0.3750 73 H 8.8349 -1.3793 -2.0075 H 1 UNL1 0.1919 74 H 4.6988 1.2689 -4.0616 H 1 UNL1 0.3186 75 H 9.5908 -2.8720 1.9998 H 1 UNL1 0.2074 76 H 6.4708 -1.5718 3.1759 H 1 UNL1 0.3849 77 H 10.7387 -2.5694 -1.3295 H 1 UNL1 0.3356 @BOND 1 74 14 1 2 14 42 1 3 70 39 1 4 42 39 ar 5 42 41 ar 6 73 47 1 7 39 37 ar 8 50 18 1 9 51 19 1 10 12 41 ar 11 12 45 ar 12 53 21 1 13 77 17 1 14 55 23 1 15 69 10 1 16 41 40 ar 17 10 33 1 18 9 30 2 19 47 45 ar 20 47 49 ar 21 58 26 1 22 63 3 1 23 3 20 1 24 37 35 1 25 37 38 ar 26 33 35 ar 27 33 31 ar 28 30 31 ar 29 30 25 ar 30 45 44 ar 31 18 25 1 32 18 1 1 33 18 24 1 34 19 20 1 35 19 1 1 36 19 2 1 37 8 68 1 38 8 29 1 39 35 36 ar 40 17 49 1 41 31 32 ar 42 21 20 1 43 21 22 1 44 21 5 1 45 57 24 1 46 25 28 ar 47 23 2 1 48 23 22 1 49 23 29 1 50 6 65 1 51 6 22 1 52 49 48 ar 53 20 52 1 54 36 11 1 55 36 34 ar 56 40 38 ar 57 40 43 ar 58 26 24 1 59 26 59 1 60 26 27 1 61 64 5 1 62 32 34 ar 63 32 4 ar 64 24 56 1 65 11 71 1 66 22 54 1 67 28 4 ar 68 28 27 1 69 38 13 1 70 34 67 1 71 29 62 1 72 29 61 1 73 60 27 1 74 44 43 ar 75 44 46 ar 76 27 7 1 77 43 15 2 78 48 46 ar 79 48 75 1 80 13 72 1 81 46 16 1 82 7 66 1 83 16 76 1