54678500
 OpenBabel05082101102D

 39 38  0  0  1  0  0  0  0  0999 V2000
    4.0400    0.1503    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -2.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    4.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -4.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    3.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    5.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -5.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.0638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.6587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8088    1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -1.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0281   -3.1814    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7210    4.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8202   -4.1596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9120    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633   -4.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    3.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -3.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    5.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -3.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    4.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -5.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -4.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    5.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -5.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    6.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -6.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16  4  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  6  0  0  0
 17  5  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  1  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  3   1   2  10  -1  11  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
54678500

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
232

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAgAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2<I>H</I>-furan-4-olate

>  <PUBCHEM_IUPAC_NAME>
calcium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-5-oxidanylidene-2H-furan-4-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-keto-2H-furan-4-olate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
BLORRZQTHNGFTI-DDZDWLNUSA-L

>  <PUBCHEM_EXACT_MASS>
390.011117

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14CaO12

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C1C(=C(C(=O)O1)[O-])O)O)O.C([C@@H](C1C(=C(C(=O)O1)[O-])O)O)O.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
220

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.011117

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  18  3
15  19  3
16  4  5
17  5  6

$$$$
