5281394
  -OEChem-01251616222D

 78 84  0     1  0  0  0  0  0999 V2000
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    6.8183    2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  1  6  0  0  0
  2 17  1  0  0  0  0
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 21  4  1  1  0  0  0
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 20  5  1  1  0  0  0
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 16  6  1  1  0  0  0
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 18  7  1  6  0  0  0
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 19  8  1  1  0  0  0
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 22  9  1  1  0  0  0
  9 66  1  0  0  0  0
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 19 23  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
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 23 25  1  1  0  0  0
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 26 61  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
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 28 31  2  0  0  0  0
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 29 69  1  0  0  0  0
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 31 37  1  0  0  0  0
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 33 39  1  0  0  0  0
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 37 39  2  0  0  0  0
 37 71  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 72  1  0  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
 44 73  1  0  0  0  0
 45 74  1  0  0  0  0
 46 76  1  0  0  0  0
 46 77  1  0  0  0  0
 46 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0aNEiAAAAAADRVAAAGgAACAAADBSwmAMyDsAABgCIAiDSCAACCAAkIAAIiAEGCMgdNzaGNRqie2Cl4BUPuQfK7PzO4QADAAAYAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PONPPNYZKHNPKZ-RYBWXQSLSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
640.179206

> <PUBCHEM_MOLECULAR_FORMULA>
C32H32O14

> <PUBCHEM_MOLECULAR_WEIGHT>
640.58808

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
640.179206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
17  1  6
10  30  8
10  42  8
11  40  8
11  41  8
23  25  5
24  26  5
27  28  8
27  33  8
28  30  8
28  31  8
30  32  8
31  36  8
31  37  8
32  34  8
32  35  8
33  39  8
34  36  8
34  41  8
35  38  8
35  40  8
37  39  8
38  42  8
38  43  8
21  4  5
40  44  8
43  45  8
44  45  8
20  5  5
16  6  5
18  7  6
19  8  5
22  9  5

$$$$
