-OEChem-01131113502D

 28 27  0     1  0  0  0  0  0999 V2000
   -2.6768   -2.5100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -3.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.0064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9406   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -2.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0706    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    2.0166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5345   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
10486471

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
4132196422

> <PUBCHEM_SUBSTANCE_SYNONYM>
Butanedionic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester

> <PUBCHEM_XREF_EXT_ID>
4132196422

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
11339  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$