PC-Compounds ::= {
  {
    id {
      id cid 162464
    },
    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,
        41
      },
      element {
        o,
        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,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        9,
        10,
        15,
        23,
        17,
        24,
        11,
        31,
        12,
        20,
        25,
        22,
        38,
        9,
        11,
        12,
        14,
        13,
        16,
        15,
        16,
        18,
        19,
        17,
        26,
        17,
        27,
        20,
        28,
        21,
        29,
        22,
        22,
        30,
        32,
        33,
        34,
        35,
        36,
        37,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          41
        },
        conformers {
          {
            x {
              { 6358, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 63465, 10, -4 },
              { 89846, 10, -4 },
              { 107205, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 72641, 10, -4 },
              { 45981, 10, -4 },
              { 6358, 10, -3 },
              { 81282, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 81244, 10, -4 },
              { 89962, 10, -4 },
              { 89884, 10, -4 },
              { 98602, 10, -4 },
              { 98564, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 98487, 10, -4 },
              { 45981, 10, -4 },
              { 77998, 10, -4 },
              { 75862, 10, -4 },
              { 89985, 10, -4 },
              { 103984, 10, -4 },
              { 40611, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 112586, 10, -4 },
              { 95366, 10, -4 },
              { 103844, 10, -4 },
              { 101607, 10, -4 }
            },
            y {
              { -1743, 10, -4 },
              { 18604, 10, -4 },
              { -1396, 10, -4 },
              { 28604, 10, -4 },
              { 2895, 10, -3 },
              { -26671, 10, -4 },
              { -16738, 10, -4 },
              { 13604, 10, -4 },
              { 3604, 10, -4 },
              { 3396, 10, -4 },
              { 18604, 10, -4 },
              { 18951, 10, -4 },
              { -1637, 10, -4 },
              { -1396, 10, -4 },
              { 13604, 10, -4 },
              { 13812, 10, -4 },
              { 3604, 10, -4 },
              { -11637, 10, -4 },
              { 3329, 10, -4 },
              { -16671, 10, -4 },
              { -1704, 10, -4 },
              { -11704, 10, -4 },
              { 13604, 10, -4 },
              { -11396, 10, -4 },
              { -31704, 10, -4 },
              { -7596, 10, -4 },
              { 16933, 10, -4 },
              { -14717, 10, -4 },
              { 9529, 10, -4 },
              { 1375, 10, -4 },
              { 31704, 10, -4 },
              { 18973, 10, -4 },
              { 10504, 10, -4 },
              { 8235, 10, -4 },
              { -11396, 10, -4 },
              { -17596, 10, -4 },
              { -11396, 10, -4 },
              { -13658, 10, -4 },
              { -37061, 10, -4 },
              { -34825, 10, -4 },
              { -26347, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                13,
                14,
                15,
                18,
                19,
                20,
                21
              },
              aid2 {
                9,
                10,
                9,
                11,
                12,
                14,
                16,
                15,
                16,
                18,
                19,
                17,
                17,
                20,
                21,
                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 { 52, 10, 1 }
      },
      {
        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 7
      },
      {
        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 2
      },
      {
        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
000888010688C80D273686351A827963A5E0150BB907CAECBCCE21000108000840004200021000
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-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chr
omen-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-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-1-be
nzopyran-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-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychrom
en-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-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychrom
en-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-dimethoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-c
hromen-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-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chr
omone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-
14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VKOSQMWSWLZQPA-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 { 29, 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 "344.08960285"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H16O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "344.3"
      },
      {
        urn {
          label "ReferenceStandardization",
          name "Structure",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "Bypass - this structure was created from CID 162464"
      },
      {
        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=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)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 "COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)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 { 944, 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 "344.08960285"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}