159372
  -OEChem-05072410292D

 33 22  0     0  0  0  0  0  0999 V2000
    5.7053    6.1669    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.3593    5.2704    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8660    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8660    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    7.1669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    5.7186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9282    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    1.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7053    7.1669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7053    6.1669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9982    5.4598    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0664    5.9775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4641    1.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1962    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3660    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    7.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    8.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    4.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    5.5292    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6181    4.3044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9549    5.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  2  0  0  0  0
  9 29  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3  10  -1  11  -1  12  -1  13  -1
M  CHG  8  14  -1  15  -1  16  -1  17  -1  18  -1  19  -1  30  -1  31  -1
M  END
> <PUBCHEM_COMPOUND_CID>
159372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPgBwAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetraferric;dihydroxide;pentasulfate

> <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);dihydroxide;pentasulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron(3+);dihydroxide;pentasulfate

> <PUBCHEM_IUPAC_NAME>
iron(3+);dihydroxide;pentasulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);dihydroxide;pentasulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetraferric;dihydroxide;pentasulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4Fe.5H2O4S.2H2O/c;;;;5*1-5(2,3)4;;/h;;;;5*(H2,1,2,3,4);2*1H2/q4*+3;;;;;;;/p-12

> <PUBCHEM_IUPAC_INCHIKEY>
GDPKWKCLDUOTMP-UHFFFAOYSA-B

> <PUBCHEM_EXACT_MASS>
737.50387

> <PUBCHEM_MOLECULAR_FORMULA>
Fe4H2O22S5

> <PUBCHEM_MOLECULAR_WEIGHT>
737.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
[OH-].[OH-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[OH-].[OH-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
445

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
737.50387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$