@MOLECULE 9h-xanthen-9-one, 4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy- 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.8206 -0.2879 -0.9913 O.3 1 UNL1 0.0418 2 O 2.9279 1.1628 2.1879 O.3 1 UNL1 -0.4483 3 O 3.5600 -1.6446 2.4216 O.3 1 UNL1 -0.4314 4 O 4.3036 -2.7435 -0.1355 O.3 1 UNL1 -0.4710 5 O -0.4443 -0.1598 0.1064 O.2 1 UNL1 0.1560 6 O 2.0963 -1.5290 -3.4593 O.3 1 UNL1 -0.3583 7 O 2.4122 3.4914 -0.1294 O.3 1 UNL1 -0.3246 8 O -2.2351 4.2947 -0.2958 O.3 1 UNL1 -0.3015 9 O -3.7959 2.1945 -0.1324 O.2 1 UNL1 -0.3023 10 O -2.9069 -4.0866 0.4722 O.3 1 UNL1 -0.3136 11 O -5.2581 -2.7590 0.3513 O.3 1 UNL1 -0.3579 12 C 2.4318 0.1810 1.3027 C.3 1 UNL1 0.0645 13 C 2.1604 0.7663 -0.1023 C.3 1 UNL1 -0.8220 14 C 3.5230 -0.9012 1.2192 C.3 1 UNL1 -0.2383 15 C 3.1750 -1.9400 0.1365 C.3 1 UNL1 0.1174 16 C 2.8659 -1.2276 -1.1939 C.3 1 UNL1 -0.1991 17 C 0.9732 1.6682 -0.0917 C.ar 1 UNL1 0.1310 18 C 2.2703 -2.1951 -2.2279 C.3 1 UNL1 -0.5281 19 C -0.3391 1.1889 -0.0364 C.ar 1 UNL1 0.0421 20 C 1.1307 3.0645 -0.1637 C.ar 1 UNL1 0.0680 21 C -1.4560 2.0345 -0.1035 C.ar 1 UNL1 -0.0935 22 C 0.0655 3.9572 -0.2308 C.ar 1 UNL1 -0.5076 23 C -1.2317 3.4285 -0.2139 C.ar 1 UNL1 0.1537 24 C -2.8005 1.4870 -0.0603 C.ar 1 UNL1 -0.0404 25 C -1.6998 -0.7105 0.1546 C.ar 1 UNL1 -0.0242 26 C -2.8751 0.0343 0.0782 C.ar 1 UNL1 0.1671 27 C -1.6890 -2.1036 0.2913 C.ar 1 UNL1 -0.3830 28 C -4.1127 -0.6286 0.1370 C.ar 1 UNL1 -0.3100 29 C -2.9183 -2.7467 0.3463 C.ar 1 UNL1 0.2082 30 C -4.1267 -2.0009 0.2696 C.ar 1 UNL1 -0.1242 31 H 1.5064 -0.2133 1.7805 H 1 UNL1 0.1763 32 H 3.0711 1.2854 -0.4936 H 1 UNL1 0.3790 33 H 4.5311 -0.4576 1.0619 H 1 UNL1 0.1851 34 H 2.3430 -2.5974 0.4711 H 1 UNL1 0.1624 35 H 3.7651 -0.7150 -1.6003 H 1 UNL1 0.2354 36 H 1.2982 -2.6051 -1.9006 H 1 UNL1 0.2080 37 H 2.9767 -3.0162 -2.4590 H 1 UNL1 0.3480 38 H 2.9042 2.0549 1.7832 H 1 UNL1 0.3544 39 H 3.5986 -1.0312 3.1889 H 1 UNL1 0.3722 40 H 4.6518 -3.1138 0.7073 H 1 UNL1 0.3559 41 H 0.2078 5.0300 -0.2948 H 1 UNL1 0.2690 42 H 1.5703 -0.7121 -3.3136 H 1 UNL1 0.2976 43 H 2.4929 4.4753 -0.2342 H 1 UNL1 0.3468 44 H -0.7557 -2.6618 0.3481 H 1 UNL1 0.3470 45 H -5.0326 -0.0415 0.0770 H 1 UNL1 0.2456 46 H -3.1438 3.8090 -0.2676 H 1 UNL1 0.3695 47 H -3.8347 -4.4585 0.4931 H 1 UNL1 0.4082 48 H -6.0712 -2.2166 0.2007 H 1 UNL1 0.3688 @BOND 1 6 42 1 2 6 18 1 3 37 18 1 4 18 36 1 5 18 16 1 6 35 16 1 7 16 1 1 8 16 15 1 9 1 13 1 10 32 13 1 11 8 46 1 12 8 23 1 13 41 22 1 14 43 7 1 15 22 23 ar 16 22 20 ar 17 23 21 ar 18 20 7 1 19 20 17 ar 20 4 15 1 21 4 40 1 22 9 24 2 23 21 24 ar 24 21 19 ar 25 13 17 1 26 13 12 1 27 17 19 ar 28 24 26 ar 29 19 5 ar 30 45 28 1 31 26 28 ar 32 26 25 ar 33 5 25 ar 34 15 34 1 35 15 14 1 36 28 30 ar 37 25 27 ar 38 48 11 1 39 30 29 ar 40 30 11 1 41 27 29 ar 42 27 44 1 43 29 10 1 44 10 47 1 45 33 14 1 46 14 12 1 47 14 3 1 48 12 31 1 49 12 2 1 50 38 2 1 51 3 39 1