PC-Compounds ::= {
  {
    id {
      id cid 73210
    },
    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,
        40
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        8,
        13,
        9,
        21,
        11,
        23,
        12,
        24,
        10,
        28,
        14,
        8,
        10,
        14,
        9,
        11,
        12,
        12,
        15,
        16,
        15,
        25,
        17,
        18,
        19,
        26,
        20,
        27,
        22,
        29,
        22,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 6358, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 63465, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 6358, 10, -3 },
              { 72641, 10, -4 },
              { 81282, 10, -4 },
              { 89962, 10, -4 },
              { 81244, 10, -4 },
              { 98602, 10, -4 },
              { 89884, 10, -4 },
              { 3732, 10, -3 },
              { 98564, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 77998, 10, -4 },
              { 89985, 10, -4 },
              { 75862, 10, -4 },
              { 40611, 10, -4 },
              { 103984, 10, -4 },
              { 8986, 10, -3 },
              { 3422, 10, -3 },
              { 31951, 10, -4 },
              { 4042, 10, -3 },
              { 103921, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { -9259, 10, -4 },
              { -18913, 10, -4 },
              { -8913, 10, -4 },
              { 11087, 10, -4 },
              { 21087, 10, -4 },
              { 21433, 10, -4 },
              { 6087, 10, -4 },
              { -3913, 10, -4 },
              { -8913, 10, -4 },
              { 11087, 10, -4 },
              { -3913, 10, -4 },
              { 6087, 10, -4 },
              { -4121, 10, -4 },
              { 11434, 10, -4 },
              { 6296, 10, -4 },
              { -9154, 10, -4 },
              { -4188, 10, -4 },
              { -19154, 10, -4 },
              { -9221, 10, -4 },
              { -24187, 10, -4 },
              { -23913, 10, -4 },
              { -19221, 10, -4 },
              { -3913, 10, -4 },
              { 6087, 10, -4 },
              { 9416, 10, -4 },
              { 2012, 10, -4 },
              { -22233, 10, -4 },
              { 24187, 10, -4 },
              { -6142, 10, -4 },
              { -30387, 10, -4 },
              { -18543, 10, -4 },
              { -27013, 10, -4 },
              { -29282, 10, -4 },
              { -22342, 10, -4 },
              { 1457, 10, -4 },
              { -813, 10, -4 },
              { -9282, 10, -4 },
              { 11457, 10, -4 },
              { 2987, 10, -4 },
              { 718, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                7,
                8,
                9,
                10,
                11,
                13,
                14,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                8,
                13,
                8,
                10,
                14,
                9,
                11,
                12,
                12,
                15,
                15,
                17,
                18,
                19,
                20,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 484, 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 6
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
80000000000000814000001A00000800000C048098023206800006008802A05200000208002420
000888010488C80D273686351A827963A5E0150BB907CAECBCCE21000108000840004200021000
108000000000000000'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 "5-hydroxy-6,7,8-trimethoxy-2-phenyl-chromen-4-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 "5-hydroxy-6,7,8-trimethoxy-2-phenyl-1-benzopyran-4-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 "5-hydroxy-6,7,8-trimethoxy-2-phenylchromen-4-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 "5-hydroxy-6,7,8-trimethoxy-2-phenylchromen-4-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 "6,7,8-trimethoxy-5-oxidanyl-2-phenyl-chromen-4-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 "5-hydroxy-6,7,8-trimethoxy-2-phenyl-chromone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H16O6/c1-21-16-14(20)13-11(19)9-12(10-7-5-4-6-
8-10)24-15(13)17(22-2)18(16)23-3/h4-9,20H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VOLPCZWHFBZDQT-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 { 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 "328.09468823"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H16O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "328.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC)OC"
      },
      {
        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 { 742, 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 "328.09468823"
      }
    },
    count {
      heavy-atom 24,
      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 -1
    }
  }
}