637517
  -OEChem-10210915392D

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    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2628    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4354   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
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  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
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  6  9  1  0  0  0  0
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  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
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  7 30  1  0  0  0  0
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  8 32  1  0  0  0  0
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 14 43  1  0  0  0  0
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 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
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 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
637517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
elaidic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

> <PUBCHEM_NIST_INCHIKEY>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
282.25588

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.46136

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.25588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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_SUBSTANCE_ID>
7849940

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
LipidMAPS

> <PUBCHEM_EXT_DATASOURCE_REGID>
LMFA01030073

> <PUBCHEM_SUBSTANCE_SYNONYM>
LMFA01030073
trans-9-octadecenoic acid

> <PUBCHEM_XREF_EXT_ID>
LMFA01030073

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.lipidmaps.org/data/LMSDRecord.php?LM_ID=LMFA01030073

> <PUBCHEM_CID_ASSOCIATIONS>
637517  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$