-OEChem-01141312322D

 50 53  0     1  0  0  0  0  0999 V2000
    5.3307    1.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -0.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -0.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -2.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 20  2  1  6  0  0  0
  2 50  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  1  0  0  0
  6 14  1  0  0  0  0
  6 24  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  1  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  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
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
44431828

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
92021

> <PUBCHEM_XREF_EXT_ID>
92021

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.92021.html

> <PUBCHEM_CID_ASSOCIATIONS>
101850  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
20  2  6
4  17  5
5  23  5
6  24  6
7  25  6
8  26  5
9  22  5

$$$$