PC-Compound ::= {
  id {
    id cid 2950
  },
  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
    },
    element {
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18
    },
    aid2 {
      9,
      10,
      11,
      25,
      12,
      26,
      7,
      9,
      11,
      8,
      9,
      12,
      10,
      13,
      10,
      14,
      15,
      16,
      17,
      19,
      18,
      20,
      17,
      21,
      18,
      22,
      23,
      24
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      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
      },
      conformers {
        {
          x {
            { 4666, 10, -3 },
            { 4666, 10, -3 },
            { 64144, 10, -4 },
            { 29176, 10, -4 },
            { 55321, 10, -4 },
            { 38, 10, -1 },
            { 55321, 10, -4 },
            { 38, 10, -1 },
            { 4666, 10, -3 },
            { 4666, 10, -3 },
            { 6426, 10, -3 },
            { 29061, 10, -4 },
            { 6426, 10, -3 },
            { 29061, 10, -4 },
            { 73321, 10, -4 },
            { 2, 10, 0 },
            { 73321, 10, -4 },
            { 2, 10, 0 },
            { 64188, 10, -4 },
            { 29132, 10, -4 },
            { 78678, 10, -4 },
            { 14643, 10, -4 },
            { 78678, 10, -4 },
            { 14643, 10, -4 },
            { 69478, 10, -4 },
            { 23843, 10, -4 }
          },
          y {
            { 18246, 10, -4 },
            { -21754, 10, -4 },
            { 18592, 10, -4 },
            { 18592, 10, -4 },
            { 3246, 10, -4 },
            { 3246, 10, -4 },
            { -6754, 10, -4 },
            { -6754, 10, -4 },
            { 8246, 10, -4 },
            { -11754, 10, -4 },
            { 8593, 10, -4 },
            { 8593, 10, -4 },
            { -121, 10, -2 },
            { -121, 10, -2 },
            { 3454, 10, -4 },
            { 3454, 10, -4 },
            { -6962, 10, -4 },
            { -6962, 10, -4 },
            { -183, 10, -2 },
            { -183, 10, -2 },
            { 6575, 10, -4 },
            { 6575, 10, -4 },
            { -10083, 10, -4 },
            { -10083, 10, -4 },
            { 21754, 10, -4 },
            { 21754, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              6,
              6,
              7,
              8,
              11,
              12,
              13,
              14,
              15,
              16
            },
            aid2 {
              7,
              11,
              8,
              12,
              13,
              14,
              15,
              16,
              17,
              18,
              17,
              18
            }
          }
        }
      }
    }
  },
  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 { 346, 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 4
    },
    {
      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 2
    },
    {
      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 0
    },
    {
      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 '00000371C07038000000000000000000000000000000000000003060C0
000000000000C14000001A00000800000C048098003006800002008802A0520000020000242000
0888010608C808263682151280714024E0110899878BE8F48E8000010000180000800006000030
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 "1,8-dihydroxyanthracene-9,10-dione"
    },
    {
      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 "1,8-dihydroxyanthracene-9,10-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1,8-dihydroxyanthracene-9,10-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1,8-bis(oxidanyl)anthracene-9,10-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1,8-dihydroxy-9,10-anthraquinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6
-10(12)16/h1-6,15-16H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "QBPFLULOKWLNNW-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 32, 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 { 240042259, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H8O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 24021092, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O"
    },
    {
      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 { 746, 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 { 240042259, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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
  }
}