PC-Compound ::= {
  id {
    id cid 7172057
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21
    },
    element {
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      9,
      9,
      9,
      10,
      10,
      10,
      11
    },
    aid2 {
      8,
      21,
      11,
      4,
      5,
      9,
      6,
      10,
      7,
      12,
      8,
      13,
      8,
      11,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    order {
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 25369, 10, -4 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 5672, 10, -3 },
            { 2866, 10, -3 },
            { 5691, 10, -3 },
            { 6538, 10, -3 },
            { 6311, 10, -3 },
            { 3649, 10, -3 },
            { 4269, 10, -3 },
            { 4889, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { 75, 10, -2 },
            { 225, 10, -2 },
            { -75, 10, -2 },
            { -125, 10, -2 },
            { 25, 10, -2 },
            { -75, 10, -2 },
            { 75, 10, -2 },
            { 25, 10, -2 },
            { -125, 10, -2 },
            { -225, 10, -2 },
            { 175, 10, -2 },
            { 56, 10, -2 },
            { -106, 10, -2 },
            { -17869, 10, -4 },
            { -156, 10, -2 },
            { -7131, 10, -4 },
            { -225, 10, -2 },
            { -287, 10, -2 },
            { -225, 10, -2 },
            { 206, 10, -2 },
            { 44, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              4,
              5,
              6,
              7
            },
            aid2 {
              4,
              5,
              6,
              7,
              8,
              8
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 145, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0703000000000000000000000000000000000000000300000
000000000000010000001A00000800000C04A09802320680000200880228528000020000242000
0088010608C808263682151280714024E01108998788C8F08EE000030000180000C00006000030
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-hydroxy-4,5-dimethyl-benzaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-hydroxy-4,5-dimethylbenzaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-hydroxy-4,5-dimethylbenzaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4,5-dimethyl-2-oxidanyl-benzaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-hydroxy-4,5-dimethyl-benzaldehyde"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C9H10O2/c1-6-3-8(5-10)9(11)4-7(6)2/h3-5,11H,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "PWFKERWVXUISSK-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 23, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 15006808, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C9H10O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 1501745, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=C(C=C(C(=C1)C=O)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=C(C=C(C(=C1)C=O)O)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 373, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 15006808, 10, -5 }
    }
  },
  count {
    heavy-atom 11,
    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 1,
    tautomers 12
  }
}