13343
 OpenBabel05082101102D

 39 34  0  0  0  0  0  0  0  0999 V2000
    7.9320   -0.1577    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   13.1281    1.8423    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    7.0300    2.9404    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   11.0300    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8318   -0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    1.3423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9941    1.3423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3960    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8602    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    0.8423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5300    3.0744    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0659   -0.6577    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0300    3.9404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8186    2.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    1.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5300    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9658   -0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6640    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5922    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3960    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8602    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0300    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    0.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699    0.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6126    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9224    2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1249    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525    1.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901   -4.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1560   -4.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200   -0.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3687   -0.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  2  0  0  0  0
 16 28  2  0  0  0  0
 17 29  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 29  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   6  -1   7  -1  10  -1  11  -1  12  -1
M  CHG  1  13  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
13343

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tricobaltous;dicitrate

>  <PUBCHEM_IUPAC_CAS_NAME>
cobalt(2+);2-hydroxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cobalt(2+);2-hydroxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_NAME>
cobalt(2+);2-hydroxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cobalt(2+);2-oxidanylpropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricobaltous;dicitrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O7.3Co/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

>  <PUBCHEM_IUPAC_INCHIKEY>
IEXXNGVQCLMTKU-UHFFFAOYSA-H

>  <PUBCHEM_EXACT_MASS>
554.80664

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10Co3O14

>  <PUBCHEM_MOLECULAR_WEIGHT>
555

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Co+2].[Co+2].[Co+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Co+2].[Co+2].[Co+2]

>  <PUBCHEM_CACTVS_TPSA>
281

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.80664

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
