54710405
  -OEChem-04242408582D

 51 47  0     0  0  0  0  0  0999 V2000
    7.5000   -1.4510    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    8.5000   -1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -4.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5420    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3101    2.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -4.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -4.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    4.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54710405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAAFAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H10O3.C3H8O.Al/c2*1-3-9-6(8)4-5(2)7;1-3(2)4;/h2*4,7H,3H2,1-2H3;3-4H,1-2H3;/b2*5-4+;;

> <PUBCHEM_IUPAC_INCHIKEY>
QMTYMICSFHWPAC-IETIOSNCSA-N

> <PUBCHEM_EXACT_MASS>
347.1650416

> <PUBCHEM_MOLECULAR_FORMULA>
C15H28AlO7

> <PUBCHEM_MOLECULAR_WEIGHT>
347.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.CC(C)O.[Al]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.[Al]

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.1650416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$