24877
 OpenBabel05082101102D

 31 24  0  0  0  0  0  0  0  0999 V2000
    5.3660   -0.2365    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1295    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   14.1795   -0.8049    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   10.1263   -1.1331    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1295    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6295    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802   -0.2365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533   -0.6848    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7993   -1.5814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -2.0296    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5064   -2.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6295    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5000    2.9956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.2365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1295    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0731    0.4706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0731   -0.9436    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4192   -0.4260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7121   -1.6507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5064   -0.8742    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0922   -0.8742    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2136   -1.0637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4383   -1.7708    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    0.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1944    0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922   -2.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7312   -2.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 31  2  0  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3  14  -1  15  -1  16  -1  17  -1
M  CHG  8  18  -1  19  -1  20  -1  21  -1  22  -1  23  -1  24  -1  25  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24877

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPgOAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetraferric;phosphonato phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);phosphonato phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
iron(3+);phosphonato phosphate

>  <PUBCHEM_IUPAC_NAME>
iron(3+);phosphonato phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);phosphonato phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetraferric;phosphonato phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12

>  <PUBCHEM_IUPAC_INCHIKEY>
CADNYOZXMIKYPR-UHFFFAOYSA-B

>  <PUBCHEM_EXACT_MASS>
745.47552

>  <PUBCHEM_MOLECULAR_FORMULA>
Fe4O21P6

>  <PUBCHEM_MOLECULAR_WEIGHT>
745.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

>  <PUBCHEM_CACTVS_TPSA>
407

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
745.47552

>  <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>
7

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
