@MOLECULE 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4h-chromen-3-yl hydrogen sulfate 39 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.1107 -2.6581 0.6160 S.O2 1 UNL1 2.5273 2 O 1.0210 1.6123 0.0309 O.2 1 UNL1 -0.2344 3 O -0.6287 -1.5409 -0.5730 O.3 1 UNL1 -0.6352 4 O 4.5886 -1.5973 -0.4348 O.3 1 UNL1 -0.4460 5 O 2.0396 -2.3279 -0.4101 O.2 1 UNL1 -0.5960 6 O -4.7506 0.7345 -1.1070 O.3 1 UNL1 -0.3504 7 O 5.4318 3.0200 0.0971 O.3 1 UNL1 -0.4444 8 O -5.0182 2.9049 0.4854 O.3 1 UNL1 -0.4401 9 O -0.0911 -3.8364 0.1831 O.3 1 UNL1 -0.8025 10 O -2.4614 -2.9958 0.2880 O.2 1 UNL1 -0.8412 11 O -0.7393 -2.1160 1.8847 O.2 1 UNL1 -0.8689 12 C 2.7283 -0.0946 -0.2184 C.ar 1 UNL1 -0.4856 13 C 0.0516 0.6521 -0.1043 C.ar 1 UNL1 0.2545 14 C 2.3319 1.2434 -0.0445 C.ar 1 UNL1 0.3689 15 C 0.3555 -0.6628 -0.2866 C.ar 1 UNL1 -0.0189 16 C -1.2650 1.2592 -0.0048 C.ar 1 UNL1 -0.1022 17 C 1.7376 -1.1361 -0.3190 C.ar 1 UNL1 0.5377 18 C 4.1210 -0.3609 -0.2779 C.ar 1 UNL1 0.4803 19 C 3.2312 2.2938 0.0645 C.ar 1 UNL1 -0.4229 20 C -2.3440 0.6784 -0.6900 C.ar 1 UNL1 -0.1503 21 C -1.4560 2.3884 0.7980 C.ar 1 UNL1 -0.0773 22 C 5.0641 0.6651 -0.1776 C.ar 1 UNL1 -0.4911 23 C 4.5960 1.9709 -0.0086 C.ar 1 UNL1 0.4436 24 C -3.6133 1.2005 -0.5136 C.ar 1 UNL1 0.0794 25 C -2.7250 2.9415 0.9454 C.ar 1 UNL1 -0.2373 26 C -3.8043 2.3415 0.2993 C.ar 1 UNL1 0.2449 27 C -4.7539 -0.6603 -1.4073 C.3 1 UNL1 -0.1875 28 H 2.9082 3.3226 0.1966 H 1 UNL1 0.2090 29 H -2.1835 -0.1731 -1.3569 H 1 UNL1 0.1962 30 H -0.6110 2.8362 1.3248 H 1 UNL1 0.1676 31 H 6.1217 0.4319 -0.2298 H 1 UNL1 0.1967 32 H -2.8907 3.8217 1.5653 H 1 UNL1 0.1841 33 H 3.8242 -2.2767 -0.4663 H 1 UNL1 0.3864 34 H 6.3886 2.7571 0.0427 H 1 UNL1 0.3396 35 H -5.7303 2.3850 0.0210 H 1 UNL1 0.3441 36 H -4.3870 -1.2644 -0.5664 H 1 UNL1 0.1628 37 H -4.1628 -0.8451 -2.3100 H 1 UNL1 0.1365 38 H -5.8167 -0.8591 -1.5909 H 1 UNL1 0.1471 39 H 0.8131 -3.4972 -0.0956 H 1 UNL1 0.4252 @BOND 1 37 27 1 2 38 27 1 3 27 6 1 4 27 36 1 5 29 20 1 6 6 24 1 7 20 24 ar 8 20 16 ar 9 3 15 1 10 3 1 1 11 24 26 ar 12 33 4 1 13 4 18 1 14 5 17 2 15 17 15 ar 16 17 12 ar 17 15 13 ar 18 18 12 ar 19 18 22 ar 20 31 22 1 21 12 14 ar 22 22 23 ar 23 13 16 1 24 13 2 ar 25 39 9 1 26 14 2 ar 27 14 19 ar 28 23 19 ar 29 23 7 1 30 16 21 ar 31 35 8 1 32 34 7 1 33 19 28 1 34 9 1 1 35 10 1 2 36 26 8 1 37 26 25 ar 38 1 11 2 39 21 25 ar 40 21 30 1 41 25 32 1