PC-Compounds ::= {
  {
    id {
      id cid 4982352
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        25,
        25,
        26,
        26
      },
      aid2 {
        12,
        13,
        21,
        36,
        22,
        37,
        23,
        38,
        24,
        8,
        8,
        27,
        10,
        11,
        14,
        12,
        15,
        13,
        16,
        17,
        18,
        19,
        20,
        21,
        28,
        23,
        29,
        22,
        30,
        24,
        31,
        25,
        32,
        26,
        33,
        22,
        24,
        27,
        34,
        27,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 95984, 10, -4 },
              { 95984, 10, -4 },
              { 25381, 10, -4 },
              { 25381, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 60682, 10, -4 },
              { 60682, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 60682, 10, -4 },
              { 78282, 10, -4 },
              { 43083, 10, -4 },
              { 78282, 10, -4 },
              { 43083, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 87343, 10, -4 },
              { 87343, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 60682, 10, -4 },
              { 7821, 10, -3 },
              { 43154, 10, -4 },
              { 7821, 10, -3 },
              { 43154, 10, -4 },
              { 74712, 10, -4 },
              { 46653, 10, -4 },
              { 74712, 10, -4 },
              { 46653, 10, -4 },
              { 101365, 10, -4 },
              { 9596, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -29279, 10, -4 },
              { -9038, 10, -4 },
              { -29521, 10, -4 },
              { -9038, 10, -4 },
              { -29521, 10, -4 },
              { 35721, 10, -4 },
              { 35721, 10, -4 },
              { 30721, 10, -4 },
              { -9279, 10, -4 },
              { -14279, 10, -4 },
              { -14279, 10, -4 },
              { -24279, 10, -4 },
              { -24279, 10, -4 },
              { 721, 10, -4 },
              { -8933, 10, -4 },
              { -8933, 10, -4 },
              { -29626, 10, -4 },
              { -29626, 10, -4 },
              { 5721, 10, -4 },
              { 5721, 10, -4 },
              { -14071, 10, -4 },
              { -24487, 10, -4 },
              { -14071, 10, -4 },
              { -24487, 10, -4 },
              { 15721, 10, -4 },
              { 15721, 10, -4 },
              { 20721, 10, -4 },
              { -2733, 10, -4 },
              { -2733, 10, -4 },
              { -35826, 10, -4 },
              { -35826, 10, -4 },
              { 2621, 10, -4 },
              { 2621, 10, -4 },
              { 18821, 10, -4 },
              { 18821, 10, -4 },
              { -12117, 10, -4 },
              { -35721, 10, -4 },
              { -12117, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                23,
                25,
                26
              },
              aid2 {
                12,
                13,
                10,
                11,
                12,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                23,
                22,
                24,
                25,
                26,
                22,
                24,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 755, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 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 "2021.05.07"
        },
        value binary '00000371C07A38000000000000000000000000000000000000003060
81000000000000814000001E00040800000C0C81980030C6801046008902A45243028208002022
0028880046ECCA0D272286B19B827821E5C01509F987D0E0FC0E29000108000840005200021000
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 "2,6,7-trihydroxy-9-(4-nitrophenyl)xanthen-3-one"
      },
      {
        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 "2,6,7-trihydroxy-9-(4-nitrophenyl)-3-xanthenone"
      },
      {
        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 "2,6,7-trihydroxy-9-(4-nitrophenyl)xanthen-3-one"
      },
      {
        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 "2,6,7-trihydroxy-9-(4-nitrophenyl)xanthen-3-one"
      },
      {
        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 "9-(4-nitrophenyl)-2,6,7-tris(oxidanyl)xanthen-3-one"
      },
      {
        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 "2,6,7-trihydroxy-9-(4-nitrophenyl)fluorone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24
)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BBMNKGZWQXSXET-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 22, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "365.05355169"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H11NO7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "365.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC=C1C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)[N+](=
O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC=C1C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)[N+](=
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 "2021.05.07"
        },
        value fval { 133, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "365.05355169"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}