32327
  -OEChem-12090803262D

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    2.0000    3.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9615    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3659   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0704   -4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
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  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
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 10 38  1  0  0  0  0
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 26 64  1  0  0  0  0
 27 29  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 33  2  0  0  0  0
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 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAyYMEAAAASAGDJAAAAGgAAAAAAD1SgmAIyCIAABACIAqBSAAICAAAgAAAIiAFACMgZJjaAMRyiMAAk4AEOqQeI6PyPgAAAAAAAAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_NIST_INCHI>
InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22u,23-,24-,25+,26u,27u,28u,29+/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
4.9

> <PUBCHEM_EXACT_MASS>
448.26136

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
448.59374

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@@]12[C@@H](C[C@@H]3C1(CC[C@H]4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.26136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_BONDANNOTATIONS>
11  39  5
14  22  3
20  27  3
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
5  16  3
6  34  6
7  15  3
8  19  5
9  36  6

$$$$