@MOLECULE 4-(4,7-dihydroxy-2-oxo-2h-chromen-3-yl)-3-hydroxyphenyl beta-d-glucopyranoside 52 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.6843 -0.5363 -0.2364 O.3 1 UNL1 -0.4378 2 O -2.8550 1.5345 -0.6088 O.3 1 UNL1 -0.3296 3 O -7.5311 0.5980 -0.6677 O.3 1 UNL1 -0.5568 4 O -6.8719 -1.8845 0.6280 O.3 1 UNL1 -0.5524 5 O -5.4560 2.6417 -0.1588 O.3 1 UNL1 -0.5067 6 O -3.0386 -3.0773 1.0169 O.3 1 UNL1 -0.5568 7 O 4.7664 1.4200 0.9326 O.2 1 UNL1 -0.3823 8 O 0.7473 -1.3687 0.7791 O.3 1 UNL1 -0.4976 9 O 2.7247 -1.4857 -1.1473 O.3 1 UNL1 -0.4566 10 O 2.9587 2.4859 1.4864 O.2 1 UNL1 -0.4037 11 O 8.8446 -0.5726 -0.0198 O.3 1 UNL1 -0.4577 12 C -6.3246 0.3960 0.0318 C.3 1 UNL1 0.0391 13 C -5.9840 -1.1034 -0.1392 C.3 1 UNL1 0.0589 14 C -5.1936 1.3073 -0.4826 C.3 1 UNL1 0.0268 15 C -4.5853 -1.3949 0.4421 C.3 1 UNL1 0.0644 16 C -3.8435 0.8287 0.1043 C.3 1 UNL1 0.2539 17 C -4.0830 -2.8016 0.0963 C.3 1 UNL1 -0.0116 18 C -1.5488 1.2086 -0.3548 C.ar 1 UNL1 0.3054 19 C -1.1199 0.0255 0.2374 C.ar 1 UNL1 -0.4075 20 C -0.6431 2.1839 -0.7961 C.ar 1 UNL1 -0.2943 21 C 1.2020 0.7732 -0.0635 C.ar 1 UNL1 -0.1049 22 C 0.2553 -0.1786 0.3401 C.ar 1 UNL1 0.3008 23 C 0.7172 1.9592 -0.6304 C.ar 1 UNL1 -0.0265 24 C 2.6325 0.5627 0.0851 C.ar 1 UNL1 -0.3853 25 C 3.3074 -0.4854 -0.4723 C.ar 1 UNL1 0.4495 26 C 4.7416 -0.5814 -0.4083 C.ar 1 UNL1 -0.3222 27 C 3.3469 1.5437 0.8610 C.ar 1 UNL1 0.6260 28 C 5.4127 0.4251 0.3179 C.ar 1 UNL1 0.3832 29 C 5.4869 -1.6090 -1.0098 C.ar 1 UNL1 0.0598 30 C 6.8066 0.4308 0.4440 C.ar 1 UNL1 -0.3711 31 C 6.8655 -1.6311 -0.8993 C.ar 1 UNL1 -0.3918 32 C 7.5016 -0.6063 -0.1691 C.ar 1 UNL1 0.3837 33 H -6.5892 0.6226 1.0951 H 1 UNL1 0.1562 34 H -6.0665 -1.4095 -1.2034 H 1 UNL1 0.1447 35 H -5.1408 1.3326 -1.5986 H 1 UNL1 0.1811 36 H -4.5447 -1.2262 1.5413 H 1 UNL1 0.1565 37 H -3.7187 0.9880 1.1935 H 1 UNL1 0.1280 38 H -4.8949 -3.5429 0.1728 H 1 UNL1 0.1365 39 H -3.6181 -2.8308 -0.9096 H 1 UNL1 0.1501 40 H -7.4200 1.2142 -1.4213 H 1 UNL1 0.3362 41 H -7.8018 -1.6405 0.4022 H 1 UNL1 0.3411 42 H -5.4994 2.7837 0.8105 H 1 UNL1 0.3149 43 H -3.1271 -3.9788 1.3765 H 1 UNL1 0.3181 44 H -1.8085 -0.7457 0.5801 H 1 UNL1 0.2076 45 H -1.0133 3.1001 -1.2495 H 1 UNL1 0.1797 46 H 1.4337 2.7224 -0.9491 H 1 UNL1 0.1675 47 H 4.9608 -2.3904 -1.5681 H 1 UNL1 0.1671 48 H 0.0230 -1.9682 1.0988 H 1 UNL1 0.3467 49 H 7.3197 1.2107 1.0028 H 1 UNL1 0.2061 50 H 7.4486 -2.4187 -1.3604 H 1 UNL1 0.1663 51 H 1.7383 -1.5328 -0.9847 H 1 UNL1 0.3656 52 H 9.2971 -1.3317 -0.4644 H 1 UNL1 0.3314 @BOND 1 35 14 1 2 47 29 1 3 40 3 1 4 50 31 1 5 45 20 1 6 34 13 1 7 9 51 1 8 9 25 1 9 29 31 ar 10 29 26 ar 11 46 23 1 12 39 17 1 13 31 32 ar 14 20 23 ar 15 20 18 ar 16 3 12 1 17 23 21 ar 18 2 18 1 19 2 16 1 20 14 5 1 21 14 12 1 22 14 16 1 23 25 26 ar 24 25 24 ar 25 52 11 1 26 26 28 ar 27 18 19 ar 28 1 16 1 29 1 15 1 30 32 11 1 31 32 30 ar 32 5 42 1 33 13 12 1 34 13 15 1 35 13 4 1 36 21 24 1 37 21 22 ar 38 12 33 1 39 24 27 ar 40 17 38 1 41 17 15 1 42 17 6 1 43 16 37 1 44 19 22 ar 45 19 44 1 46 28 30 ar 47 28 7 ar 48 22 8 1 49 41 4 1 50 15 36 1 51 30 49 1 52 8 48 1 53 27 7 ar 54 27 10 2 55 6 43 1