60208219
  -OEChem-04192401462D

 58 55  0     0  0  0  0  0  0999 V2000
    8.0812    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    8.0812    2.5000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.5369    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 22  1  0  0  0  0
  3 58  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  CHG  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
60208219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2.Ca.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2-17H2,1H3,(H,19,20);;/q;+2;

> <PUBCHEM_IUPAC_INCHIKEY>
FDBIKVHRYHTBHI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
348.2191629

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36CaMgO2+2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O.[Mg].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O.[Mg].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.2191629

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$