PC-Compounds ::= {
  {
    id {
      id cid 21215178
    },
    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,
        42,
        43,
        44,
        45,
        46
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        15,
        16,
        24,
        44,
        26,
        45,
        27,
        46,
        28,
        9,
        9,
        14,
        29,
        30,
        22,
        11,
        12,
        13,
        14,
        17,
        15,
        18,
        16,
        19,
        20,
        21,
        23,
        22,
        31,
        24,
        32,
        26,
        33,
        25,
        34,
        27,
        35,
        25,
        28,
        36,
        27,
        37,
        28,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 95984, 10, -4 },
              { 25381, 10, -4 },
              { 95984, 10, -4 },
              { 25381, 10, -4 },
              { 78003, 10, -4 },
              { 86663, 10, -4 },
              { 43362, 10, -4 },
              { 78003, 10, -4 },
              { 60682, 10, -4 },
              { 60682, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 78282, 10, -4 },
              { 43083, 10, -4 },
              { 52022, 10, -4 },
              { 78282, 10, -4 },
              { 69343, 10, -4 },
              { 43083, 10, -4 },
              { 87343, 10, -4 },
              { 60682, 10, -4 },
              { 34022, 10, -4 },
              { 87343, 10, -4 },
              { 34022, 10, -4 },
              { 43363, 10, -4 },
              { 34702, 10, -4 },
              { 74712, 10, -4 },
              { 7821, 10, -3 },
              { 43154, 10, -4 },
              { 46653, 10, -4 },
              { 7821, 10, -3 },
              { 43154, 10, -4 },
              { 60682, 10, -4 },
              { 49563, 10, -4 },
              { 43363, 10, -4 },
              { 37163, 10, -4 },
              { 31601, 10, -4 },
              { 29333, 10, -4 },
              { 37802, 10, -4 },
              { 101365, 10, -4 },
              { 2, 10, 0 },
              { 9596, 10, -3 }
            },
            y {
              { -26779, 10, -4 },
              { -6538, 10, -4 },
              { -6538, 10, -4 },
              { -27021, 10, -4 },
              { -27021, 10, -4 },
              { 33221, 10, -4 },
              { 18221, 10, -4 },
              { 13221, 10, -4 },
              { 23221, 10, -4 },
              { -6779, 10, -4 },
              { 3221, 10, -4 },
              { -11779, 10, -4 },
              { -11779, 10, -4 },
              { 8221, 10, -4 },
              { -21779, 10, -4 },
              { -21779, 10, -4 },
              { 8221, 10, -4 },
              { -6433, 10, -4 },
              { -6433, 10, -4 },
              { 18221, 10, -4 },
              { -27126, 10, -4 },
              { 18221, 10, -4 },
              { -27126, 10, -4 },
              { -11571, 10, -4 },
              { 23221, 10, -4 },
              { -11571, 10, -4 },
              { -21987, 10, -4 },
              { -21987, 10, -4 },
              { 23221, 10, -4 },
              { 822, 10, -3 },
              { 5121, 10, -4 },
              { -233, 10, -4 },
              { -233, 10, -4 },
              { 21321, 10, -4 },
              { -33326, 10, -4 },
              { -33326, 10, -4 },
              { 29421, 10, -4 },
              { 23221, 10, -4 },
              { 29421, 10, -4 },
              { 23222, 10, -4 },
              { 1359, 10, -3 },
              { 512, 10, -3 },
              { 2851, 10, -4 },
              { -9617, 10, -4 },
              { -9617, 10, -4 },
              { -33221, 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,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                26
              },
              aid2 {
                15,
                16,
                12,
                13,
                14,
                17,
                15,
                18,
                19,
                20,
                21,
                23,
                22,
                24,
                26,
                25,
                27,
                25,
                28,
                27,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 841, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B38000000000000000000000000000000000000003060
81000000000000814000001E00040800000C0C81980432C6831046008902A45243028208002122
002888004EECCA0D2722C6B19B867829E5C01549F987D0F0FF0E21008148000A40004201029000
148000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-[2-(dimethylamino)-5-nitro-phenyl]-2,6,7-trihydroxy-xant
hen-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-[2-(dimethylamino)-5-nitrophenyl]-2,6,7-trihydroxy-3-xan
thenone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-[2-(dimethylamino)-5-nitrophenyl]-2,6,7-trihydroxyxanthe
n-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-[2-(dimethylamino)-5-nitrophenyl]-2,6,7-trihydroxyxanthe
n-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-[2-(dimethylamino)-5-nitro-phenyl]-2,6,7-tris(oxidanyl)x
anthen-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-[2-(dimethylamino)-5-nitro-phenyl]-2,6,7-trihydroxy-fluo
rone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H16N2O7/c1-22(2)14-4-3-10(23(28)29)5-11(14)21-
12-6-15(24)17(26)8-19(12)30-20-9-18(27)16(25)7-13(20)21/h3-9,24-26H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MZVSRYAYNNYHNK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 24, 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 "408.09575085"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H16N2O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "408.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C2=C3C=C(C(=O)C=C3OC4=CC(=
C(C=C42)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C2=C3C=C(C(=O)C=C3OC4=CC(=
C(C=C42)O)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 136, 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 "408.09575085"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}