50932190
  -OEChem-05072416092D

 92 88  0     0  0  0  0  0  0999 V2000
    6.3491    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    8.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   10.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 33  1  0  0  0  0
  2 89  1  0  0  0  0
  3 34  1  0  0  0  0
  3 90  1  0  0  0  0
  4 33  2  0  0  0  0
  5 34  2  0  0  0  0
  6 91  1  0  0  0  0
  6 92  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
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  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 14  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
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 11 44  1  0  0  0  0
 12 16  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
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 15 52  1  0  0  0  0
 16 20  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
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 17 56  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  1  0  0  0  0
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 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 25  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 26  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
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 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 28  1  0  0  0  0
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 24 70  1  0  0  0  0
 25 29  1  0  0  0  0
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 25 72  1  0  0  0  0
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 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 31  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 32  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 33  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 34  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50932190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C14H28O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h2*2-13H2,1H3,(H,15,16);;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
WQPSAEJYAWRKSY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
501.4099634

> <PUBCHEM_MOLECULAR_FORMULA>
C28H58AlO5

> <PUBCHEM_MOLECULAR_WEIGHT>
501.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.O.[Al]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.O.[Al]

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.4099634

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$