45480632
  -OEChem-05231318572D

 60 64  0     1  0  0  0  0  0999 V2000
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    5.3542   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    3.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -1.4632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2564   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4122   -2.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1125   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -0.2844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4849   -3.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1177    0.1495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4624   -3.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1422    1.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6923   -4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    1.9062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5187    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -5.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -4.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -5.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    3.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1050    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    3.5924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2386    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -1.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -2.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -3.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -5.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -4.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    2.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    2.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -6.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -4.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -5.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -6.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    3.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6433    1.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    3.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    2.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    4.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    5.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    4.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    5.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
 11  5  1  1  0  0  0
  5 46  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
 28  7  1  1  0  0  0
  7 59  1  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 32  1  6  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  6  0  0  0
 14 16  1  0  0  0  0
 14 37  1  1  0  0  0
 15 19  1  0  0  0  0
 15 38  1  1  0  0  0
 16 18  1  0  0  0  0
 16 39  1  6  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  6  0  0  0
 18 23  1  0  0  0  0
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 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  1  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  6  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45480632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAABAgQAACQAAAAGgAACAAACBSggAIAAAAABgCAACBCAAAAAAAgAAAICAAAAAgBFAIAIQACUAAFwAALMAPA4KwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VDRIXSJOPKVWKM-HXGIDPQASA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
422.194068

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O8

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4688

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CCOC2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.194068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  6
13  36  6
14  37  5
15  38  5
16  39  6
17  40  6
20  44  5
26  30  6
11  5  5
28  7  5
9  31  5

$$$$