PC-Compound ::= {
  id {
    id cid 70612790
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31
    },
    element {
      na,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    radical {
      {
        aid 1,
        type doublet
      }
    }
  },
  bonds {
    aid1 {
      2,
      2,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      14,
      14,
      14
    },
    aid2 {
      15,
      31,
      15,
      5,
      7,
      8,
      16,
      6,
      17,
      18,
      9,
      10,
      19,
      20,
      24,
      21,
      22,
      23,
      12,
      25,
      13,
      26,
      12,
      13,
      14,
      27,
      28,
      15,
      29,
      30
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31
      },
      conformers {
        {
          x {
            { 6001, 10, -3 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 1403, 10, -3 },
            { 2269, 10, -3 },
            { 2269, 10, -3 },
            { 1403, 10, -3 },
            { 5369, 10, -4 },
            { 1403, 10, -3 },
            { 3135, 10, -3 },
            { 2269, 10, -3 },
            { 1403, 10, -3 },
            { 3135, 10, -3 },
            { 2269, 10, -3 },
            { 3135, 10, -3 },
            { 1403, 10, -3 },
            { 2481, 10, -3 },
            { 28796, 10, -4 },
            { 783, 10, -3 },
            { 1403, 10, -3 },
            { 8469, 10, -4 },
            { 0, 10, 0 },
            { 2269, 10, -4 },
            { 2023, 10, -3 },
            { 866, 10, -3 },
            { 3672, 10, -3 },
            { 866, 10, -3 },
            { 3672, 10, -3 },
            { 20569, 10, -4 },
            { 16584, 10, -4 },
            { 3672, 10, -3 }
          },
          y {
            { 3715, 10, -3 },
            { 762, 10, -2 },
            { 612, 10, -2 },
            { 162, 10, -2 },
            { 212, 10, -2 },
            { 312, 10, -2 },
            { 62, 10, -2 },
            { 212, 10, -2 },
            { 362, 10, -2 },
            { 362, 10, -2 },
            { 512, 10, -2 },
            { 462, 10, -2 },
            { 462, 10, -2 },
            { 612, 10, -2 },
            { 662, 10, -2 },
            { 224, 10, -2 },
            { 15374, 10, -4 },
            { 22277, 10, -4 },
            { 62, 10, -2 },
            { 0, 10, 0 },
            { 26569, 10, -4 },
            { 243, 10, -2 },
            { 15831, 10, -4 },
            { 62, 10, -2 },
            { 331, 10, -2 },
            { 331, 10, -2 },
            { 493, 10, -2 },
            { 493, 10, -2 },
            { 67026, 10, -4 },
            { 60123, 10, -4 },
            { 793, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              9,
              10,
              11,
              11
            },
            aid2 {
              9,
              10,
              12,
              13,
              12,
              13
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 179, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E0703020000000000000000000000000000000000000300000
000000000000010000001A00000800000D00809800320880000200880220D20800020000200000
08880100008808203280151080600024C00108880788C8E08E4000000000000000800000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(4-isobutylphenyl)acetic acid;sodium"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-(2-methylpropyl)phenyl]acetic acid;sodium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-(2-methylpropyl)phenyl]acetic acid;sodium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-(2-methylpropyl)phenyl]ethanoic acid;sodium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(4-isobutylphenyl)acetic acid;sodium"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C12H16O2.Na/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14;/h
3-6,9H,7-8H2,1-2H3,(H,13,14);"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "NPMHWFQICRMXOD-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 215104799, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C12H16NaO2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 215244009, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(C)CC1=CC=C(C=C1)CC(=O)O.[Na]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(C)CC1=CC=C(C=C1)CC(=O)O.[Na]"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 373, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 215104799, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 1
  }
}