PC-Compounds ::= {
  {
    id {
      id cid 441697
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21
      },
      aid2 {
        9,
        10,
        13,
        28,
        14,
        29,
        16,
        30,
        17,
        31,
        20,
        32,
        22,
        33,
        9,
        12,
        14,
        15,
        11,
        13,
        18,
        19,
        13,
        23,
        16,
        17,
        24,
        17,
        20,
        25,
        21,
        26,
        22,
        22,
        27
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          31,
          32,
          33
        },
        conformers {
          {
            x {
              { 6029, 10, -3 },
              { 77991, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 25369, 10, -4 },
              { 86555, 10, -4 },
              { 103914, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 6935, 10, -3 },
              { 77991, 10, -4 },
              { 6029, 10, -3 },
              { 6935, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 77953, 10, -4 },
              { 86671, 10, -4 },
              { 86594, 10, -4 },
              { 95312, 10, -4 },
              { 95273, 10, -4 },
              { 60218, 10, -4 },
              { 4269, 10, -3 },
              { 72571, 10, -4 },
              { 86694, 10, -4 },
              { 100693, 10, -4 },
              { 77967, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 91912, 10, -4 },
              { 109295, 10, -4 }
            },
            y {
              { -2699, 10, -4 },
              { 17889, 10, -4 },
              { 27648, 10, -4 },
              { 17648, 10, -4 },
              { -2352, 10, -4 },
              { -27627, 10, -4 },
              { -17694, 10, -4 },
              { 12648, 10, -4 },
              { 2648, 10, -4 },
              { 244, 10, -3 },
              { -2594, 10, -4 },
              { 17994, 10, -4 },
              { 12856, 10, -4 },
              { 17648, 10, -4 },
              { -2352, 10, -4 },
              { 12648, 10, -4 },
              { 2648, 10, -4 },
              { -12594, 10, -4 },
              { 2373, 10, -4 },
              { -17627, 10, -4 },
              { -2661, 10, -4 },
              { -1266, 10, -3 },
              { 24194, 10, -4 },
              { -8552, 10, -4 },
              { -15673, 10, -4 },
              { 8573, 10, -4 },
              { 419, 10, -4 },
              { 24089, 10, -4 },
              { 30748, 10, -4 },
              { 14548, 10, -4 },
              { -8552, 10, -4 },
              { -30748, 10, -4 },
              { -14615, 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,
                11,
                12,
                14,
                15,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                9,
                10,
                9,
                12,
                14,
                15,
                13,
                18,
                19,
                13,
                16,
                17,
                17,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 392, 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 6
      },
      {
        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 1
      },
      {
        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 '00000371C07038000000000000000000000000000000000000003460
8000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420
000888014688C80D273686351A827963A5E0150BB987CAECFCCE21000108000840004200021000
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 "2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol"
      },
      {
        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 "2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,6,7-tetrol"
      },
      {
        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 "2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol"
      },
      {
        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 "2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol"
      },
      {
        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 "2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,6,7-tetrol"
      },
      {
        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 "2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,6,7-tetrol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-
15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PWDAKBACEAGRSH-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "303.05047769"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H11O7+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "303.24"
      },
      {
        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(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)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 "C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)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 { 122, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "303.05047769"
      }
    },
    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 1,
      tautomers -1
    }
  }
}