PC-Compounds ::= {
  {
    id {
      id cid 54682651
    },
    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,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        24
      },
      aid2 {
        22,
        12,
        16,
        10,
        38,
        12,
        13,
        7,
        8,
        9,
        25,
        10,
        12,
        13,
        26,
        27,
        14,
        15,
        11,
        16,
        17,
        20,
        18,
        28,
        19,
        29,
        21,
        23,
        30,
        22,
        31,
        22,
        32,
        33,
        34,
        35,
        24,
        36,
        24,
        37,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 9,
        below 25,
        parity any,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 98622, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 38, 10, -1 },
              { 29061, 10, -4 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 89962, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 6935, 10, -3 },
              { 6186, 10, -3 },
              { 57875, 10, -4 },
              { 81301, 10, -4 },
              { 67272, 10, -4 },
              { 29132, 10, -4 },
              { 95331, 10, -4 },
              { 81301, 10, -4 },
              { 78841, 10, -4 },
              { 72641, 10, -4 },
              { 66441, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 41291, 10, -4 },
              { 14643, 10, -4 }
            },
            y {
              { -22327, 10, -4 },
              { -22327, 10, -4 },
              { 7673, 10, -4 },
              { -22327, 10, -4 },
              { 7673, 10, -4 },
              { -2327, 10, -4 },
              { -7327, 10, -4 },
              { 7673, 10, -4 },
              { -7327, 10, -4 },
              { -2327, 10, -4 },
              { -7327, 10, -4 },
              { -17327, 10, -4 },
              { 12673, 10, -4 },
              { -2327, 10, -4 },
              { -17327, 10, -4 },
              { -17327, 10, -4 },
              { -198, 10, -3 },
              { -7327, 10, -4 },
              { -22327, 10, -4 },
              { 22673, 10, -4 },
              { -22673, 10, -4 },
              { -17327, 10, -4 },
              { -7119, 10, -4 },
              { -17535, 10, -4 },
              { 773, 10, -4 },
              { 13499, 10, -4 },
              { 6597, 10, -4 },
              { 3873, 10, -4 },
              { -20427, 10, -4 },
              { 422, 10, -3 },
              { -4227, 10, -4 },
              { -28527, 10, -4 },
              { 22673, 10, -4 },
              { 28873, 10, -4 },
              { 22673, 10, -4 },
              { -28873, 10, -4 },
              { -3998, 10, -4 },
              { 10773, 10, -4 },
              { -20656, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                7,
                7,
                9,
                9,
                10,
                11,
                11,
                14,
                15,
                16,
                17,
                18,
                19,
                21,
                23
              },
              aid2 {
                12,
                16,
                8,
                10,
                12,
                14,
                15,
                11,
                16,
                17,
                18,
                19,
                21,
                23,
                22,
                22,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 534, 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 4
      },
      {
        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
80000000000000814000001A02000800000D06809820320E800006008802A0D208000208002025
00088801060AC80C273285331A827A20A5C01108B90788CEE0AE84000000000800000800000000
100000000000000000'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-[1-(4-chlorophenyl)-3-oxo-butyl]-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-[1-(4-chlorophenyl)-3-oxobutyl]-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-[1-(4-chlorophenyl)-3-oxobutyl]-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-[1-(4-chlorophenyl)-3-oxobutyl]-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-[1-(4-chlorophenyl)-3-oxidanylidene-butyl]-4-oxidanyl-ch
romen-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-[1-(4-chlorophenyl)-3-keto-butyl]-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/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-
18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DEKWZWCFHUABHE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 33, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.0658866"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H15ClO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=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 "2021.10.14"
        },
        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 "342.0658866"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}