@MOLECULE 3-hydroxy-2-[(2e)-3-(2-hydroxyphenyl)-2-propenoyl]-5-methoxyphenyl beta-d-threo-hexopyranoside 32 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.2468 1.3083 0.0233 C.2 1 UNL1 0.5839 2 O -15.0455 5.9917 -0.0386 O.3 2 HOH2 0.0000 3 C -0.3269 0.4230 -0.3662 C.2 1 UNL1 -0.6416 4 C -1.6756 -0.0627 4.8259 C.2 1 UNL1 0.4459 5 C 1.0872 0.6351 -0.1209 C.3 1 UNL1 0.4599 6 O -1.9019 -0.1069 5.9420 O.2 1 UNL1 -0.4460 7 C 1.9117 -0.4776 0.2600 C.2 1 UNL1 -0.5183 8 C 1.4517 -1.7422 0.8031 C.2 1 UNL1 0.6814 9 O 4.3818 -0.1273 0.0967 O.2 1 UNL1 -0.0972 10 C 3.2566 -0.2908 0.2155 C.1 1 UNL1 0.6400 11 C 1.6252 1.8502 -0.2563 C.1 1 UNL1 -0.5590 12 C 2.7263 4.1325 -0.5393 C.1 1 UNL1 -0.5720 13 C 2.1563 2.9845 -0.4073 C.1 1 UNL1 0.4519 14 C 4.4844 7.5210 -0.9066 C.1 1 UNL1 0.4091 15 C 3.2946 5.2601 -0.6553 C.1 1 UNL1 0.5626 16 C 3.8864 6.3977 -0.7792 C.1 1 UNL1 -0.7862 17 C 3.2188 -0.6392 3.7640 C.2 2 HOH2 0.5128 18 O 3.4091 -0.2711 2.6972 O.2 2 HOH2 -0.5093 19 C -0.6814 -0.7487 -1.1642 C.3 1 UNL1 0.2837 20 O 0.1662 -2.2035 0.6303 O.3 1 UNL1 -0.4029 21 C -0.5838 -2.0692 -0.4985 C.3 1 UNL1 0.4652 22 O 2.1281 -2.4523 1.5046 O.2 1 UNL1 -0.4496 23 C -1.2904 -3.1198 -0.8357 C.1 1 UNL1 -0.6135 24 C 1.9729 -2.3827 -3.3143 C.2 3 UNL3 0.4818 25 O 2.0190 -2.0039 -2.2390 O.2 3 UNL3 -0.4820 26 C -1.5067 -0.5819 -3.6165 C.1 1 UNL1 0.5336 27 O -1.8590 -0.5066 -4.7208 O.3 1 UNL1 -0.2408 28 C -1.9253 -4.1979 -1.1118 C.1 1 UNL1 0.5840 29 O -2.4929 -5.1697 -1.3983 O.3 1 UNL1 -0.2582 30 C -1.1076 -0.6516 -2.3981 C.1 1 UNL1 -0.5193 31 O -3.9162 -2.1001 1.2783 O.2 4 UNL4 -0.4369 32 C -3.2624 -1.6265 2.0800 C.2 4 UNL4 0.4369 @BOND 1 27 26 1 2 26 30 3 3 24 25 2 4 30 19 1 5 29 28 1 6 19 21 1 7 19 3 1 8 28 23 3 9 14 16 3 10 23 21 1 11 16 15 1 12 15 12 3 13 12 13 1 14 21 20 1 15 13 11 3 16 3 5 1 17 3 1 2 18 11 5 1 19 5 7 1 20 9 10 2 21 10 7 2 22 7 8 1 23 20 8 1 24 8 22 2 25 31 32 2 26 18 17 2 27 4 6 2