PC-Compound ::= {
  id {
    id cid 439246
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      18,
      18,
      19,
      19
    },
    aid2 {
      6,
      11,
      10,
      12,
      30,
      17,
      31,
      20,
      32,
      7,
      8,
      21,
      10,
      22,
      23,
      14,
      15,
      10,
      11,
      12,
      13,
      16,
      17,
      24,
      18,
      25,
      19,
      26,
      17,
      27,
      20,
      28,
      20,
      29
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 1,
      top 7,
      bottom 8,
      below 21,
      parity clockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 68671, 10, -4 },
            { 68671, 10, -4 },
            { 86155, 10, -4 },
            { 103972, 10, -4 },
            { 25369, 10, -4 },
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 77331, 10, -4 },
            { 68671, 10, -4 },
            { 77331, 10, -4 },
            { 8627, 10, -3 },
            { 8627, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 95331, 10, -4 },
            { 95331, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 3403, 10, -3 },
            { 54641, 10, -4 },
            { 53905, 10, -4 },
            { 5789, 10, -3 },
            { 86199, 10, -4 },
            { 5672, 10, -3 },
            { 4269, 10, -3 },
            { 100688, 10, -4 },
            { 4269, 10, -3 },
            { 2866, 10, -3 },
            { 91488, 10, -4 },
            { 109353, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 9254, 10, -4 },
            { -20746, 10, -4 },
            { -21092, 10, -4 },
            { 9495, 10, -4 },
            { 24254, 10, -4 },
            { 4254, 10, -4 },
            { -5746, 10, -4 },
            { 9254, 10, -4 },
            { -5746, 10, -4 },
            { -10746, 10, -4 },
            { 4254, 10, -4 },
            { -11093, 10, -4 },
            { 9601, 10, -4 },
            { 19254, 10, -4 },
            { 4254, 10, -4 },
            { -5954, 10, -4 },
            { 4462, 10, -4 },
            { 24254, 10, -4 },
            { 9254, 10, -4 },
            { 19254, 10, -4 },
            { 1154, 10, -4 },
            { -4669, 10, -4 },
            { -11572, 10, -4 },
            { 158, 10, -2 },
            { 22354, 10, -4 },
            { -1946, 10, -4 },
            { -9075, 10, -4 },
            { 30454, 10, -4 },
            { 6154, 10, -4 },
            { -24254, 10, -4 },
            { 6416, 10, -4 },
            { 21154, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              8,
              8,
              9,
              9,
              11,
              12,
              13,
              14,
              15,
              16,
              18,
              19
            },
            aid2 {
              8,
              14,
              15,
              11,
              12,
              13,
              16,
              17,
              18,
              19,
              17,
              20,
              20
            }
          }
        }
      }
    }
  },
  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 { 363, 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 5
    },
    {
      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 3
    },
    {
      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 '00000371C0703800000000000000000000000000000000000000346080
000000000000914000001A00000800000C14A098023006800006008802A0520000020800242000
0888010608C80C273686351A827960A5E01508B90788ECECCE2000000800080000400000100010
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 "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-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 "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benz
opyran-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 "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-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 "(2S)-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochrome
n-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 "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10
(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "FTVWIRXFELQLPI-ZDUSSCGKSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 24, 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 { 272068473, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C15H12O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 27225278, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)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 { 87, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 272068473, 10, -6 }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 42
  }
}