PC-Compounds ::= {
  {
    id {
      id cid 54687713
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        17,
        9,
        13,
        8,
        30,
        10,
        13,
        8,
        9,
        12,
        8,
        10,
        13,
        14,
        11,
        17,
        18,
        15,
        22,
        16,
        23,
        16,
        24,
        25,
        19,
        20,
        26,
        21,
        27,
        21,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { 81301, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 67272, 10, -4 },
              { 95331, 10, -4 },
              { 81301, 10, -4 },
              { 95331, 10, -4 },
              { 41291, 10, -4 }
            },
            y {
              { 13623, 10, -4 },
              { -16377, 10, -4 },
              { 13623, 10, -4 },
              { 13623, 10, -4 },
              { -16377, 10, -4 },
              { -1377, 10, -4 },
              { -1377, 10, -4 },
              { 3623, 10, -4 },
              { -11377, 10, -4 },
              { 3623, 10, -4 },
              { -1377, 10, -4 },
              { 397, 10, -3 },
              { -11377, 10, -4 },
              { -16723, 10, -4 },
              { -1169, 10, -4 },
              { -11585, 10, -4 },
              { 3623, 10, -4 },
              { -11377, 10, -4 },
              { -1377, 10, -4 },
              { -16377, 10, -4 },
              { -11377, 10, -4 },
              { 1017, 10, -3 },
              { -22923, 10, -4 },
              { 1952, 10, -4 },
              { -14706, 10, -4 },
              { -14477, 10, -4 },
              { 1723, 10, -4 },
              { -22577, 10, -4 },
              { -14477, 10, -4 },
              { 16723, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                6,
                7,
                7,
                9,
                11,
                11,
                12,
                14,
                15,
                17,
                18,
                19,
                20
              },
              aid2 {
                9,
                13,
                8,
                9,
                12,
                8,
                13,
                14,
                17,
                18,
                15,
                16,
                16,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 485, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07838000400000000000000000000000000000000003060
80000000000000814000001A02000800000C06809820300E800006008802A0D208000208002425
00088801060AC80C27368D371A827B20A5E01108BD8788C8A08E00000000000900000000000000
120000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(2-chlorobenzoyl)-4-hydroxy-chromen-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[(2-chlorophenyl)-oxomethyl]-4-hydroxy-1-benzopyran-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(2-chlorobenzoyl)-4-hydroxychromen-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(2-chlorobenzoyl)-4-hydroxychromen-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(2-chlorophenyl)carbonyl-4-oxidanyl-chromen-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(2-chlorobenzoyl)-4-hydroxy-coumarin"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H9ClO4/c17-11-7-3-1-5-9(11)14(18)13-15(19)10-6
-2-4-8-12(10)21-16(13)20/h1-8,19H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LHRDLQSIOSZKOW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "300.0189365"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H9ClO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "300.69"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C(=C(C(=O)O2)C(=O)C3=CC=CC=C3Cl)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C(=C(C(=O)O2)C(=O)C3=CC=CC=C3Cl)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 636, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "300.0189365"
      }
    },
    count {
      heavy-atom 21,
      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 4
    }
  }
}