PC-Compound ::= {
  id {
    id cid 2801530
  },
  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
    },
    element {
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      5,
      8,
      11,
      27,
      10,
      5,
      6,
      16,
      17,
      9,
      12,
      18,
      19,
      8,
      10,
      11,
      13,
      10,
      20,
      14,
      21,
      22,
      23,
      15,
      24,
      15,
      25,
      26
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 72125, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 72241, 10, -4 },
            { 2, 10, 0 },
            { 72241, 10, -4 },
            { 81301, 10, -4 },
            { 81301, 10, -4 },
            { 41306, 10, -4 },
            { 33335, 10, -4 },
            { 24675, 10, -4 },
            { 32646, 10, -4 },
            { 40611, 10, -4 },
            { 231, 10, -2 },
            { 14631, 10, -4 },
            { 169, 10, -2 },
            { 72169, 10, -4 },
            { 86659, 10, -4 },
            { 86659, 10, -4 },
            { 77458, 10, -4 }
          },
          y {
            { 16581, 10, -4 },
            { -13765, 10, -4 },
            { -13419, 10, -4 },
            { 16581, 10, -4 },
            { 11581, 10, -4 },
            { 11581, 10, -4 },
            { 1581, 10, -4 },
            { 11581, 10, -4 },
            { 1581, 10, -4 },
            { -3419, 10, -4 },
            { -3766, 10, -4 },
            { 16581, 10, -4 },
            { 16927, 10, -4 },
            { 1372, 10, -4 },
            { 11789, 10, -4 },
            { 2133, 10, -3 },
            { 2133, 10, -3 },
            { 6831, 10, -4 },
            { 6831, 10, -4 },
            { -1519, 10, -4 },
            { 2195, 10, -3 },
            { 19681, 10, -4 },
            { 11211, 10, -4 },
            { 23127, 10, -4 },
            { -1748, 10, -4 },
            { 14909, 10, -4 },
            { -16927, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              5,
              7,
              7,
              7,
              8,
              9,
              11,
              13,
              14
            },
            aid2 {
              5,
              8,
              9,
              8,
              10,
              11,
              13,
              10,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  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 { 283, 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 3
    },
    {
      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 2
    },
    {
      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 '00000371C0703000000000000000000000000000000000000000304000
000000000000810000001A00000800000C048098003206800006008802A0520000020800242000
0888010608C80C273686351A827960A5E01508B90788E8AC8E0000000800080000000000100010
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 "5-hydroxy-2-propyl-chromen-4-one"
    },
    {
      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 "5-hydroxy-2-propyl-1-benzopyran-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-hydroxy-2-propylchromen-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-oxidanyl-2-propyl-chromen-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-hydroxy-2-propyl-chromone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C12H12O3/c1-2-4-8-7-10(14)12-9(13)5-3-6-11(12)15-8/
h3,5-7,13H,2,4H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "MMAADJQJDFQBDB-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 { 29, 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 { 204078644, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C12H12O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 20422188, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCC1=CC(=O)C2=C(O1)C=CC=C2O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCC1=CC(=O)C2=C(O1)C=CC=C2O"
    },
    {
      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 { 465, 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 { 204078644, 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 1,
    tautomers 14
  }
}