PC-Compound ::= {
  id {
    id cid 4632
  },
  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
    },
    element {
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      17
    },
    aid2 {
      9,
      17,
      7,
      26,
      5,
      5,
      7,
      8,
      6,
      12,
      13,
      10,
      11,
      18,
      10,
      11,
      19,
      20,
      14,
      21,
      15,
      22,
      16,
      23,
      16,
      24,
      25,
      27,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 4269, 10, -3 },
            { 25369, 10, -4 },
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 5672, 10, -3 },
            { 2866, 10, -3 },
            { 5672, 10, -3 },
            { 6001, 10, -3 },
            { 45981, 10, -4 },
            { 7404, 10, -3 },
            { 6001, 10, -3 },
            { 7404, 10, -3 },
            { 2, 10, 0 },
            { 4825, 10, -3 },
            { 5672, 10, -3 },
            { 5445, 10, -3 }
          },
          y {
            { -275, 10, -2 },
            { 25, 10, -2 },
            { 175, 10, -2 },
            { 25, 10, -2 },
            { 125, 10, -2 },
            { 175, 10, -2 },
            { -25, 10, -2 },
            { -25, 10, -2 },
            { -175, 10, -2 },
            { -125, 10, -2 },
            { -125, 10, -2 },
            { 125, 10, -2 },
            { 275, 10, -2 },
            { 175, 10, -2 },
            { 325, 10, -2 },
            { 275, 10, -2 },
            { -325, 10, -2 },
            { 6, 10, -2 },
            { -156, 10, -2 },
            { -156, 10, -2 },
            { 63, 10, -2 },
            { 306, 10, -2 },
            { 144, 10, -2 },
            { 387, 10, -2 },
            { 306, 10, -2 },
            { -6, 10, -2 },
            { -37869, 10, -4 },
            { -356, 10, -2 },
            { -27131, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              4,
              4,
              6,
              6,
              7,
              8,
              9,
              9,
              12,
              13,
              14,
              15
            },
            aid2 {
              7,
              8,
              12,
              13,
              10,
              11,
              10,
              11,
              14,
              15,
              16,
              16
            }
          }
        }
      }
    }
  },
  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 { 258, 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 3
    },
    {
      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 '00000371C0703000000000000000000000000000000000000000306000
000000000000014000001A00000800000C048098023206800006008802A0520000020800242000
0888010608C80C273686351A80716025E01508B98788ECECCE2000000800080000400000100010
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-methoxy-phenyl)-phenyl-methanone"
    },
    {
      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-methoxyphenyl)-phenylmethanone"
    },
    {
      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-methoxyphenyl)-phenylmethanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4-methoxy-2-oxidanyl-phenyl)-phenyl-methanone"
    },
    {
      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-methoxy-phenyl)-phenyl-methanone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-
4-6-10/h2-9,15H,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "DXGLGDHPHMLXJC-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 36, 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 { 228078644, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H12O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 22824328, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O"
    },
    {
      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 { 228078644, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 5
  }
}