66723084
  -OEChem-04262418222D

 37 36  0     0  0  0  0  0  0999 V2000
    0.0000    4.6586    0.0000 K   0  4  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    6.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    9.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    7.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    9.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    9.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
66723084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAQAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.K.2H2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;;;/h1-7,16-18H;;2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
JXHPSPYRCVYKKS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
345.03765927

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14KO7

> <PUBCHEM_MOLECULAR_WEIGHT>
345.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.O.O.[K]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.O.O.[K]

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.03765927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  16  8
13  19  8
13  20  8
14  17  8
16  18  8
17  18  8
19  21  8
2  11  8
2  15  8
20  22  8
21  23  8
22  23  8
9  11  8
9  12  8
9  14  8

$$$$