-OEChem-06111213153D

  9  8  0     0  0  0  0  0  0999 V2000
    1.3220    2.0204    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -4.1229    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.6525    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -6.1823    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
587845

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10008666

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-OCTANOL
111-87-5
InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H
octan-1-ol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
111-87-5

> <PUBCHEM_XREF_EXT_ID>
10008666

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10008666

> <PUBCHEM_CID_ASSOCIATIONS>
957  1

> <PUBCHEM_CONFORMER_ID>
0008F84500030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$