PC-Compounds ::= {
  {
    id {
      id cid 54457283
    },
    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
      },
      element {
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19
      },
      aid2 {
        11,
        29,
        14,
        30,
        17,
        31,
        10,
        7,
        8,
        9,
        10,
        13,
        15,
        11,
        20,
        12,
        21,
        16,
        22,
        12,
        14,
        23,
        17,
        24,
        16,
        18,
        25,
        26,
        19,
        19,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 5,
        lbottom 21,
        right 12,
        rtop 10,
        rbottom 23,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 5672, 10, -3 },
              { 6538, 10, -3 },
              { 4269, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 827, 10, -2 },
              { 2866, 10, -3 },
              { 827, 10, -2 },
              { 68671, 10, -4 },
              { 48059, 10, -4 },
              { 2, 10, 0 },
              { 5135, 10, -3 }
            },
            y {
              { 3905, 10, -3 },
              { 2905, 10, -3 },
              { -3595, 10, -3 },
              { -95, 10, -3 },
              { 1405, 10, -3 },
              { -1595, 10, -3 },
              { 2405, 10, -3 },
              { 905, 10, -3 },
              { 905, 10, -3 },
              { -595, 10, -3 },
              { 2905, 10, -3 },
              { -95, 10, -3 },
              { -2095, 10, -3 },
              { 2405, 10, -3 },
              { -2095, 10, -3 },
              { 1405, 10, -3 },
              { -3095, 10, -3 },
              { -3095, 10, -3 },
              { -3595, 10, -3 },
              { 2715, 10, -3 },
              { 1215, 10, -3 },
              { 285, 10, -3 },
              { -405, 10, -3 },
              { -1785, 10, -3 },
              { -1785, 10, -3 },
              { 1095, 10, -3 },
              { -3405, 10, -3 },
              { -4215, 10, -3 },
              { 4215, 10, -3 },
              { 2595, 10, -3 },
              { -4215, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                8,
                9,
                11,
                13,
                14,
                15,
                17,
                18
              },
              aid2 {
                7,
                9,
                13,
                15,
                11,
                12,
                16,
                14,
                17,
                16,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 339, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371C07038000000000000000000000000000000000000003060
00000000000000014000001A00000800000C048098003006800002008802A05200000200002420
000888010688C809263282151280710124C0110999878AC8B08E20000100000040004000020000
008000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)-2-propen-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[3,4-bis(oxidanyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1
-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H12O4/c16-12-3-1-2-11(9-12)13(17)6-4-10-5-7-14
(18)15(19)8-10/h1-9,16,18-19H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WZCFLOPLJCNJKN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 31, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "256.07355886"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H12O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "256.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 778, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "256.07355886"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}