@MOLECULE (1s)-1,5-anhydro-6-deoxy-2-o-(6-deoxy-alpha-l-erythro-hexopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-6-yl]-d-glycero-hex-3-ulose 68 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.2311 -0.9912 -0.3893 O.3 1 UNL1 -0.3985 2 O -1.4843 -1.5641 0.9415 O.3 1 UNL1 -0.4646 3 O -3.0974 2.5664 0.0355 O.3 1 UNL1 -0.3839 4 O -1.3748 -2.3280 -1.8290 O.3 1 UNL1 -0.5589 5 O -2.0606 -4.9104 0.5577 O.3 1 UNL1 -0.5615 6 O 0.7765 -2.9030 -0.3047 O.3 1 UNL1 -0.5483 7 O -6.6378 2.1239 0.5518 O.3 1 UNL1 -0.5370 8 O -5.7271 -0.4076 0.3884 O.2 1 UNL1 -0.4196 9 O -0.9470 0.5893 -2.4671 O.3 1 UNL1 -0.4830 10 O -1.4545 1.7970 2.0193 O.3 1 UNL1 -0.4297 11 O 2.8916 1.0077 0.3853 O.2 1 UNL1 -0.2706 12 O 1.4810 0.1955 -3.3539 O.2 1 UNL1 -0.5317 13 O 8.9630 0.6413 1.2789 O.3 1 UNL1 -0.4628 14 C -2.6167 -2.0771 0.2660 C.3 1 UNL1 0.2685 15 C -2.1851 -3.0045 -0.8915 C.3 1 UNL1 0.0459 16 C -3.3965 0.1785 0.3864 C.3 1 UNL1 -0.0329 17 C -1.2877 -4.1308 -0.3312 C.3 1 UNL1 0.0608 18 C -0.1430 -3.5493 0.5324 C.3 1 UNL1 0.0852 19 C -2.6940 1.2943 -0.4414 C.3 1 UNL1 0.1417 20 C -0.7113 -2.5731 1.5853 C.3 1 UNL1 0.1063 21 C -4.4791 2.8321 -0.1566 C.3 1 UNL1 0.1125 22 C -5.2705 1.8872 0.7822 C.3 1 UNL1 -0.0153 23 C -4.8836 0.4439 0.4990 C.2 1 UNL1 0.3727 24 C -1.2195 1.2387 -0.2374 C.ar 1 UNL1 -0.3021 25 C 0.3963 -1.8001 2.2870 C.3 1 UNL1 -0.4611 26 C -4.6398 4.2891 0.2496 C.3 1 UNL1 -0.4564 27 C -0.3756 0.8824 -1.2970 C.ar 1 UNL1 0.4583 28 C -0.6195 1.5001 1.0053 C.ar 1 UNL1 0.4497 29 C 1.0269 0.8016 -1.1378 C.ar 1 UNL1 -0.4845 30 C 0.7673 1.4395 1.2145 C.ar 1 UNL1 -0.4910 31 C 1.5541 1.0773 0.1272 C.ar 1 UNL1 0.3948 32 C 1.9102 0.4300 -2.2319 C.ar 1 UNL1 0.5598 33 C 3.3231 0.3650 -1.8864 C.ar 1 UNL1 -0.4207 34 C 3.7379 0.6444 -0.6365 C.ar 1 UNL1 0.3161 35 C 5.0995 0.6300 -0.1141 C.ar 1 UNL1 -0.1645 36 C 6.1482 1.1321 -0.8989 C.ar 1 UNL1 -0.0357 37 C 5.3481 0.1254 1.1664 C.ar 1 UNL1 -0.0136 38 C 7.4454 1.1273 -0.4128 C.ar 1 UNL1 -0.2601 39 C 6.6433 0.1097 1.6722 C.ar 1 UNL1 -0.3307 40 C 7.6727 0.6131 0.8720 C.ar 1 UNL1 0.3254 41 H -3.3175 -2.5409 0.9890 H 1 UNL1 0.1340 42 H -3.0676 -3.3965 -1.4411 H 1 UNL1 0.1465 43 H -2.9512 0.0945 1.4060 H 1 UNL1 0.1852 44 H -0.8757 -4.7552 -1.1530 H 1 UNL1 0.1489 45 H 0.4497 -4.3560 1.0166 H 1 UNL1 0.1527 46 H -2.9720 1.1962 -1.5214 H 1 UNL1 0.1600 47 H -1.3650 -3.1161 2.3053 H 1 UNL1 0.1304 48 H -4.7665 2.6652 -1.2174 H 1 UNL1 0.1350 49 H -5.0892 2.1390 1.8531 H 1 UNL1 0.1642 50 H 1.0715 -1.3354 1.5503 H 1 UNL1 0.1769 51 H 0.9992 -2.4575 2.9208 H 1 UNL1 0.1495 52 H -0.0141 -0.9960 2.9075 H 1 UNL1 0.1503 53 H -4.1709 4.4883 1.2219 H 1 UNL1 0.1583 54 H -5.7032 4.5545 0.3243 H 1 UNL1 0.1674 55 H -4.1658 4.9575 -0.4791 H 1 UNL1 0.1556 56 H -1.6257 -1.3706 -1.8756 H 1 UNL1 0.3582 57 H -2.6074 -5.5590 0.0715 H 1 UNL1 0.3259 58 H 0.2829 -2.3219 -0.9407 H 1 UNL1 0.3506 59 H -7.1074 1.2787 0.3517 H 1 UNL1 0.3378 60 H 1.2115 1.6537 2.1771 H 1 UNL1 0.1878 61 H -0.2260 0.3786 -3.1812 H 1 UNL1 0.4001 62 H -0.9699 1.9919 2.8634 H 1 UNL1 0.3287 63 H 4.0075 0.0602 -2.6760 H 1 UNL1 0.2046 64 H 5.9390 1.5326 -1.8938 H 1 UNL1 0.1658 65 H 4.5230 -0.2622 1.7694 H 1 UNL1 0.1659 66 H 8.2797 1.5090 -0.9973 H 1 UNL1 0.1824 67 H 6.8466 -0.2846 2.6618 H 1 UNL1 0.1663 68 H 9.0849 0.2638 2.1849 H 1 UNL1 0.3318 @BOND 1 12 32 2 2 61 9 1 3 63 33 1 4 9 27 1 5 32 33 ar 6 32 29 ar 7 64 36 1 8 33 34 ar 9 56 4 1 10 4 15 1 11 46 19 1 12 42 15 1 13 27 29 ar 14 27 24 ar 15 48 21 1 16 44 17 1 17 29 31 ar 18 66 38 1 19 58 6 1 20 36 38 ar 21 36 35 ar 22 15 17 1 23 15 14 1 24 34 35 1 25 34 11 ar 26 55 26 1 27 19 24 1 28 19 3 1 29 19 16 1 30 38 40 ar 31 1 14 1 32 1 16 1 33 17 18 1 34 17 5 1 35 6 18 1 36 24 28 ar 37 21 3 1 38 21 26 1 39 21 22 1 40 35 37 ar 41 57 5 1 42 31 11 ar 43 31 30 ar 44 26 54 1 45 26 53 1 46 14 2 1 47 14 41 1 48 59 7 1 49 16 23 1 50 16 43 1 51 8 23 2 52 23 22 1 53 18 45 1 54 18 20 1 55 7 22 1 56 22 49 1 57 40 13 1 58 40 39 ar 59 2 20 1 60 28 30 ar 61 28 10 1 62 37 39 ar 63 37 65 1 64 30 60 1 65 13 68 1 66 50 25 1 67 20 25 1 68 20 47 1 69 39 67 1 70 10 62 1 71 25 52 1 72 25 51 1