@MOLECULE (3r,4as,5r,6s)-3-[(4s)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1h,3h-pyrano[3,4-c]pyran-6-yl beta-d-glucopyranoside 76 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.9268 0.1029 0.9729 O.3 1 UNL1 -0.3911 2 O -3.7912 -0.7317 -0.7747 O.2 1 UNL1 -0.4429 3 O 0.8678 -1.6255 -0.6948 O.3 1 UNL1 -0.3964 4 O -6.3936 1.7545 0.4994 O.3 1 UNL1 -0.4227 5 O -6.6080 -1.7750 -0.4133 O.3 1 UNL1 -0.5626 6 O -9.3689 -0.8744 -0.2776 O.3 1 UNL1 -0.5617 7 O -9.4752 1.8594 -1.3367 O.3 1 UNL1 -0.5486 8 O -0.2700 -2.1733 -2.4632 O.2 1 UNL1 -0.4548 9 O -6.9353 4.5535 -0.5470 O.3 1 UNL1 -0.5466 10 O 3.5076 -2.1591 -0.2656 O.2 1 UNL1 -0.4173 11 O 5.6607 -0.4849 -1.6304 O.3 1 UNL1 -0.5610 12 O 13.1305 2.3609 0.6064 O.3 1 UNL1 -0.4767 13 C -1.5430 -1.4293 0.8833 C.3 1 UNL1 -0.0562 14 C -2.7961 -0.7532 1.5055 C.3 1 UNL1 -0.2015 15 C -0.2625 -0.7057 1.3153 C.3 1 UNL1 -0.3573 16 C -3.6270 0.0038 0.4619 C.3 1 UNL1 0.3211 17 C 0.9536 -1.4170 0.7099 C.3 1 UNL1 0.1600 18 C -1.5668 -1.4796 -0.6042 C.2 1 UNL1 -0.3615 19 C -5.9078 0.5102 0.0296 C.3 1 UNL1 0.2514 20 C -7.0191 -0.5534 0.1613 C.3 1 UNL1 0.0282 21 C -8.2421 -0.1091 -0.6568 C.3 1 UNL1 0.0649 22 C -8.6328 1.3458 -0.3267 C.3 1 UNL1 0.0680 23 C -7.4032 2.2817 -0.3576 C.3 1 UNL1 0.0723 24 C 2.1872 -0.5268 0.8918 C.3 1 UNL1 -0.4309 25 C -3.6360 -1.7989 2.1761 C.2 1 UNL1 -0.1151 26 C -2.6696 -1.2164 -1.3271 C.2 1 UNL1 0.2303 27 C -0.3289 -1.8141 -1.3124 C.2 1 UNL1 0.6192 28 C -7.7159 3.6613 0.2351 C.3 1 UNL1 -0.0146 29 C 3.4552 -1.1115 0.3187 C.2 1 UNL1 0.4837 30 C 4.6633 -0.2425 0.5564 C.3 1 UNL1 -0.4711 31 C -3.7833 -1.8513 3.4988 C.2 1 UNL1 -0.3112 32 C 5.8871 -0.7091 -0.2527 C.3 1 UNL1 0.1876 33 C 7.0981 0.1591 0.1185 C.3 1 UNL1 -0.3012 34 C 8.3418 -0.3068 -0.6388 C.3 1 UNL1 -0.2711 35 C 9.5948 0.4361 -0.2914 C.ar 1 UNL1 -0.0435 36 C 10.7533 0.0940 -0.9995 C.ar 1 UNL1 -0.1115 37 C 9.6514 1.4294 0.6905 C.ar 1 UNL1 -0.1183 38 C 11.9614 0.7263 -0.7309 C.ar 1 UNL1 -0.2901 39 C 10.8487 2.0748 0.9811 C.ar 1 UNL1 -0.2343 40 C 11.9884 1.7048 0.2647 C.ar 1 UNL1 0.2698 41 H -5.6262 -1.8474 -0.3911 H 1 UNL1 0.3422 42 H -9.1384 -1.8317 -0.3075 H 1 UNL1 0.3407 43 H -10.1945 1.2204 -1.5292 H 1 UNL1 0.3355 44 H -6.9167 5.4400 -0.1439 H 1 UNL1 0.3118 45 H 4.8865 -1.0095 -1.9305 H 1 UNL1 0.3321 46 H 13.9014 2.0621 0.0691 H 1 UNL1 0.3252 47 H -1.4973 -2.4907 1.2619 H 1 UNL1 0.1682 48 H -2.4646 0.0018 2.2671 H 1 UNL1 0.1678 49 H -0.1700 -0.6819 2.4177 H 1 UNL1 0.1550 50 H -0.3051 0.3502 0.9846 H 1 UNL1 0.1598 51 H -3.2285 0.9986 0.1750 H 1 UNL1 0.1372 52 H 1.1005 -2.4350 1.1383 H 1 UNL1 0.1459 53 H -5.5118 0.6221 -1.0017 H 1 UNL1 0.1440 54 H -7.2715 -0.7568 1.2264 H 1 UNL1 0.1676 55 H -8.0773 -0.2644 -1.7490 H 1 UNL1 0.1531 56 H -9.1783 1.3906 0.6431 H 1 UNL1 0.1512 57 H -7.0079 2.3943 -1.3970 H 1 UNL1 0.1661 58 H 2.3244 -0.2988 1.9680 H 1 UNL1 0.1701 59 H 2.0078 0.4496 0.3878 H 1 UNL1 0.1833 60 H -4.1143 -2.5101 1.5028 H 1 UNL1 0.1549 61 H -2.8237 -1.3472 -2.4009 H 1 UNL1 0.1893 62 H -8.7836 3.9308 0.1060 H 1 UNL1 0.1419 63 H -7.4210 3.7238 1.2983 H 1 UNL1 0.1337 64 H 4.9042 -0.2318 1.6379 H 1 UNL1 0.1715 65 H 4.4376 0.8094 0.2829 H 1 UNL1 0.1815 66 H -3.3474 -1.1516 4.1952 H 1 UNL1 0.1454 67 H -4.3737 -2.6097 3.9913 H 1 UNL1 0.1514 68 H 6.0812 -1.7945 -0.1036 H 1 UNL1 0.1306 69 H 7.2655 0.1132 1.2106 H 1 UNL1 0.1399 70 H 6.8869 1.2176 -0.1335 H 1 UNL1 0.1573 71 H 8.1416 -0.2121 -1.7333 H 1 UNL1 0.1755 72 H 8.5018 -1.3933 -0.4661 H 1 UNL1 0.1514 73 H 10.7092 -0.6750 -1.7712 H 1 UNL1 0.1539 74 H 8.7566 1.7157 1.2407 H 1 UNL1 0.1500 75 H 12.8570 0.4718 -1.2854 H 1 UNL1 0.1587 76 H 10.9100 2.8520 1.7375 H 1 UNL1 0.1718 @BOND 1 8 27 2 2 61 26 1 3 45 11 1 4 73 36 1 5 55 21 1 6 71 34 1 7 11 32 1 8 43 7 1 9 57 23 1 10 7 22 1 11 26 2 1 12 26 18 2 13 27 3 1 14 27 18 1 15 75 38 1 16 53 19 1 17 36 38 ar 18 36 35 ar 19 2 16 1 20 38 40 ar 21 3 17 1 22 21 22 1 23 21 6 1 24 21 20 1 25 34 72 1 26 34 35 1 27 34 33 1 28 18 13 1 29 9 44 1 30 9 28 1 31 5 41 1 32 5 20 1 33 23 22 1 34 23 28 1 35 23 4 1 36 22 56 1 37 42 6 1 38 35 37 ar 39 10 29 2 40 32 68 1 41 32 33 1 42 32 30 1 43 70 33 1 44 19 20 1 45 19 4 1 46 19 1 1 47 46 12 1 48 62 28 1 49 33 69 1 50 20 54 1 51 51 16 1 52 28 63 1 53 40 12 1 54 40 39 ar 55 65 30 1 56 29 30 1 57 29 24 1 58 59 24 1 59 16 1 1 60 16 14 1 61 30 64 1 62 37 39 ar 63 37 74 1 64 17 24 1 65 17 52 1 66 17 15 1 67 13 47 1 68 13 15 1 69 13 14 1 70 24 58 1 71 39 76 1 72 50 15 1 73 15 49 1 74 60 25 1 75 14 25 1 76 14 48 1 77 25 31 2 78 31 67 1 79 31 66 1