PC-Compound ::= {
  id {
    id cid 70612986
  },
  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,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44
    },
    element {
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      23,
      23,
      24
    },
    aid2 {
      11,
      40,
      11,
      16,
      44,
      16,
      6,
      7,
      8,
      11,
      9,
      12,
      13,
      14,
      25,
      26,
      27,
      10,
      28,
      15,
      16,
      29,
      30,
      31,
      32,
      17,
      33,
      18,
      34,
      19,
      20,
      21,
      35,
      21,
      36,
      22,
      37,
      23,
      38,
      39,
      24,
      41,
      24,
      42,
      43
    },
    order {
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 6,
      top 7,
      bottom 8,
      below 11,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 15,
      bottom 16,
      below 29,
      parity any,
      type tetrahedral
    },
    planar {
      left 6,
      ltop 5,
      lbottom 12,
      right 9,
      rtop 10,
      rbottom 28,
      parity any,
      type planar
    }
  },
  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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 45, 10, -1 },
            { 45, 10, -1 },
            { 3, 10, 0 },
            { 2134, 10, -3 },
            { 3, 10, 0 },
            { 3, 10, 0 },
            { 3, 10, 0 },
            { 2, 10, 0 },
            { 3866, 10, -3 },
            { 3866, 10, -3 },
            { 4, 10, 0 },
            { 2134, 10, -3 },
            { 2134, 10, -3 },
            { 3866, 10, -3 },
            { 4732, 10, -3 },
            { 3, 10, 0 },
            { 2134, 10, -3 },
            { 3866, 10, -3 },
            { 55981, 10, -4 },
            { 4732, 10, -3 },
            { 3, 10, 0 },
            { 64641, 10, -4 },
            { 55981, 10, -4 },
            { 64641, 10, -4 },
            { 2, 10, 0 },
            { 138, 10, -2 },
            { 2, 10, 0 },
            { 4403, 10, -3 },
            { 3866, 10, -3 },
            { 2444, 10, -3 },
            { 1597, 10, -3 },
            { 1824, 10, -3 },
            { 1597, 10, -3 },
            { 4403, 10, -3 },
            { 1597, 10, -3 },
            { 4403, 10, -3 },
            { 55981, 10, -4 },
            { 41951, 10, -4 },
            { 3, 10, 0 },
            { 512, 10, -2 },
            { 7001, 10, -3 },
            { 55981, 10, -4 },
            { 7001, 10, -3 },
            { 24631, 10, -4 }
          },
          y {
            { 116, 10, -3 },
            { -1616, 10, -3 },
            { 325, 10, -2 },
            { 175, 10, -2 },
            { -75, 10, -2 },
            { 25, 10, -2 },
            { -175, 10, -2 },
            { -75, 10, -2 },
            { 75, 10, -2 },
            { 175, 10, -2 },
            { -75, 10, -2 },
            { 75, 10, -2 },
            { -225, 10, -2 },
            { -225, 10, -2 },
            { 225, 10, -2 },
            { 225, 10, -2 },
            { -325, 10, -2 },
            { -325, 10, -2 },
            { 175, 10, -2 },
            { 325, 10, -2 },
            { -375, 10, -2 },
            { 225, 10, -2 },
            { 375, 10, -2 },
            { 325, 10, -2 },
            { -13, 10, -2 },
            { -75, 10, -2 },
            { -137, 10, -2 },
            { 44, 10, -2 },
            { 237, 10, -2 },
            { 12869, 10, -4 },
            { 106, 10, -2 },
            { 2131, 10, -4 },
            { -194, 10, -2 },
            { -194, 10, -2 },
            { -356, 10, -2 },
            { -356, 10, -2 },
            { 113, 10, -2 },
            { 356, 10, -2 },
            { -437, 10, -2 },
            { 116, 10, -3 },
            { 194, 10, -2 },
            { 437, 10, -2 },
            { 356, 10, -2 },
            { 356, 10, -2 }
          },
          style {
            annotation {
              wavy,
              crossed,
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              6,
              7,
              7,
              10,
              13,
              14,
              15,
              15,
              17,
              18,
              19,
              20,
              22,
              23
            },
            aid2 {
              8,
              9,
              13,
              14,
              9,
              17,
              18,
              19,
              20,
              21,
              21,
              22,
              23,
              24,
              24
            }
          }
        }
      }
    }
  },
  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 { 484, 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 4
    },
    {
      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 2
    },
    {
      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 6
    },
    {
      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 '00000371E0783800000000000000000000000000000000000000306000
000000000000014000001A00000800000F00809800320880000200880220D20800020000200000
08880100008808203280151080600024C00108880788C8E08F8000000000000000000000000000
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 "2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid"
    },
    {
      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 "2,3-dimethyl-2,5-diphenyl-3-hexenedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2,3-dimethyl-2,5-diphenylhex-3-enedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C20H20O4/c1-14(13-17(18(21)22)15-9-5-3-6-10-15)20(2
,19(23)24)16-11-7-4-8-12-16/h3-13,17H,1-2H3,(H,21,22)(H,23,24)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "KHXFNBFMUFEOBG-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 42, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 324136159, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C20H20O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 3243704, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=CC(C1=CC=CC=C1)C(=O)O)C(C)(C2=CC=CC=C2)C(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=CC(C1=CC=CC=C1)C(=O)O)C(C)(C2=CC=CC=C2)C(=O)O"
    },
    {
      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 { 746, 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 { 324136159, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}