PC-Compounds ::= {
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      id cid 88709
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    },
    coords {
      {
        type {
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    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
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        },
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        },
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      {
        urn {
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        value ival 2
      },
      {
        urn {
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          software "Cactvs",
          source "xemistry.com",
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      {
        urn {
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        },
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      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
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          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07830000000000000000000000000000000000000000000
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0000000100000000001200000002000004000000000188C8A08000000000000000000000000000
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      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
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          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
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      {
        urn {
          label "IUPAC Name",
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          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "dodecanoic acid hexadecyl ester"
      },
      {
        urn {
          label "IUPAC Name",
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          datatype string,
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          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "hexadecyl dodecanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "hexadecyl dodecanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "hexadecyl dodecanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "lauric acid cetyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25
-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
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          datatype string,
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          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VWOKINHIVGKNRX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 13, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "424.42803102"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C28H56O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "424.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC"
      },
      {
        urn {
          label "SMILES",
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          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
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          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 263, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "424.42803102"
      }
    },
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      atom-chiral-undef 0,
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      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}