PC-Compounds ::= {
  {
    id {
      id cid 14842006
    },
    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
      },
      element {
        cl,
        o,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        8,
        9,
        13,
        30,
        20,
        22,
        17,
        31,
        19,
        32,
        9,
        11,
        13,
        10,
        12,
        14,
        15,
        16,
        12,
        23,
        24,
        18,
        17,
        25,
        19,
        26,
        21,
        27,
        18,
        28,
        20,
        21,
        29,
        33,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 60682, 10, -4 },
              { 43198, 10, -4 },
              { 103984, 10, -4 },
              { 25381, 10, -4 },
              { 86663, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 78003, 10, -4 },
              { 60682, 10, -4 },
              { 69343, 10, -4 },
              { 43083, 10, -4 },
              { 43083, 10, -4 },
              { 78003, 10, -4 },
              { 86663, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 86663, 10, -4 },
              { 95323, 10, -4 },
              { 95323, 10, -4 },
              { 112644, 10, -4 },
              { 60682, 10, -4 },
              { 74712, 10, -4 },
              { 43154, 10, -4 },
              { 72634, 10, -4 },
              { 86663, 10, -4 },
              { 28665, 10, -4 },
              { 100693, 10, -4 },
              { 37865, 10, -4 },
              { 2, 10, 0 },
              { 92033, 10, -4 },
              { 115744, 10, -4 },
              { 118013, 10, -4 },
              { 109544, 10, -4 }
            },
            y {
              { -12704, 10, -4 },
              { -2704, 10, -4 },
              { 27642, 10, -4 },
              { -17704, 10, -4 },
              { -2945, 10, -4 },
              { -27704, 10, -4 },
              { 12296, 10, -4 },
              { 2296, 10, -4 },
              { 2296, 10, -4 },
              { -2704, 10, -4 },
              { 17296, 10, -4 },
              { 12296, 10, -4 },
              { 17643, 10, -4 },
              { -3051, 10, -4 },
              { -12704, 10, -4 },
              { 2296, 10, -4 },
              { 2088, 10, -4 },
              { 12504, 10, -4 },
              { -17704, 10, -4 },
              { -12704, 10, -4 },
              { -2704, 10, -4 },
              { -12704, 10, -4 },
              { 23496, 10, -4 },
              { 15396, 10, -4 },
              { -925, 10, -3 },
              { -15804, 10, -4 },
              { 8496, 10, -4 },
              { 15625, 10, -4 },
              { 396, 10, -4 },
              { 30804, 10, -4 },
              { 134, 10, -4 },
              { -30804, 10, -4 },
              { -18073, 10, -4 },
              { -9604, 10, -4 },
              { -7335, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                7,
                7,
                7,
                8,
                9,
                10,
                10,
                11,
                13,
                14,
                15,
                16,
                17,
                19,
                20
              },
              aid2 {
                8,
                9,
                9,
                11,
                13,
                12,
                14,
                15,
                16,
                12,
                18,
                17,
                19,
                21,
                18,
                20,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 35, 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 "2021.05.07"
        },
        value ival 5
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07838000400000000000000000000000000000000003460
8000000000000091F400001A00000800000C048098023206C00006408802A05200000208002420
000888010688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000
108000000000000000'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 "2-(3-hydroxy-4-methoxy-phenyl)chromenylium-5,7-diol;chlori
de"
      },
      {
        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 "2-(3-hydroxy-4-methoxyphenyl)-1-benzopyrylium-5,7-diol;chl
oride"
      },
      {
        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 "2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol;chloride"
      },
      {
        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 "2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol;chloride"
      },
      {
        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 "2-(4-methoxy-3-oxidanyl-phenyl)chromenylium-5,7-diol;chlor
ide"
      },
      {
        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 "2-(3-hydroxy-4-methoxy-phenyl)-1-benzopyrylium-5,7-diol;ch
loride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H12O5.ClH/c1-20-15-4-2-9(6-13(15)19)14-5-3-11-
12(18)7-10(17)8-16(11)21-14;/h2-8H,1H3,(H2-,17,18,19);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OXTYCUBGMFGOAX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.0451512"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H13ClO5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.72"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-]"
      },
      {
        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 { 709, 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 "320.0451512"
      }
    },
    count {
      heavy-atom 22,
      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 2,
      tautomers -1
    }
  }
}