-OEChem-08271216093D

 15 16  0     0  0  0  0  0  0999 V2000
    3.5770    2.0800   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -2.0487   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.6982    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    4.0005   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.3902   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.0828    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.6906   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.0028   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3737    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    3.5469    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    3.4218   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    4.1788    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -2.3235   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -0.8359   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
589073

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10016210

> <PUBCHEM_SUBSTANCE_SYNONYM>
2H-1-benzopyran-2-one, 6,7-dihydroxy-
6,7-dihydroxy-2H-chromen-2-one
InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11

> <PUBCHEM_XREF_EXT_ID>
10016210

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10016210

> <PUBCHEM_CID_ASSOCIATIONS>
5281416  1

> <PUBCHEM_CONFORMER_ID>
0008FD1100030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$