L_alpha_phosphatidyl_DL_glycerol.cdx
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    7.7570   -6.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -7.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -1.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0489   -6.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5186   -7.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4240   -5.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543   -4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -9.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717   -7.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020   -6.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2012   -4.6789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6709   -5.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272  -10.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492   -8.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3097   -8.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7986   -9.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318  -10.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5638   -3.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3888   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2137   -3.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -1.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    0.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    0.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0      
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  1  4  1  0      
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182183  2  0      
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216 13  1  0      
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 10222  1  0      
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 23227  1  0      
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 17231  1  0      
M  END
>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_CACTVS_XLOGP>
6.2

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_COMPOUND_CID>
5280450

>  <PUBCHEM_EXACT_MASS>
280.24023

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.44548

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.24023

>  <PUBCHEM_NIST_INCHI>
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H

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

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

>  <PUBCHEM_TOTAL_CHARGE>
0

$$$$
