13136
 OpenBabel05082101102D

 39 34  0  0  0  0  0  0  0  0999 V2000
    4.8301    1.4232    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6748    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6748    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3301    0.5572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3301    2.2893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982    4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160   -0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0843   -2.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -1.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    5.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    4.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4350    0.3629    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>
13136

>  <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>
AAADccBwPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tricalcium;dicitrate

>  <PUBCHEM_IUPAC_CAS_NAME>
tricalcium;2-hydroxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tricalcium;2-hydroxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_NAME>
tricalcium;2-hydroxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tricalcium;2-oxidanylpropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricalcium;dicitrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O7.3Ca/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>
FNAQSUUGMSOBHW-UHFFFAOYSA-H

>  <PUBCHEM_EXACT_MASS>
497.894828

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10Ca3O14

>  <PUBCHEM_MOLECULAR_WEIGHT>
498.4

>  <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.[Ca+2].[Ca+2].[Ca+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.[Ca+2].[Ca+2].[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
281

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.894828

>  <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

$$$$
