PC-Compounds ::= {
  {
    id {
      id cid 69646921
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        20,
        21,
        22,
        23
      },
      aid2 {
        17,
        32,
        18,
        33,
        20,
        34,
        22,
        35,
        12,
        19,
        24,
        10,
        12,
        14,
        11,
        13,
        15,
        17,
        25,
        16,
        26,
        19,
        18,
        27,
        21,
        28,
        23,
        29,
        19,
        24,
        20,
        22,
        21,
        30,
        23,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 9,
        lbottom 26,
        right 16,
        rtop 19,
        rbottom 24,
        parity any,
        type planar
      }
    },
    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 {
              { 25369, 10, -4 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 6538, 10, -3 },
              { 7404, 10, -3 },
              { 5672, 10, -3 },
              { 45981, 10, -4 },
              { 5672, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 827, 10, -2 },
              { 48059, 10, -4 },
              { 54641, 10, -4 }
            },
            y {
              { -4, 10, 0 },
              { 4, 10, 0 },
              { -5, 10, 0 },
              { 5, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 15, 10, -1 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -25, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { -35, 10, -1 },
              { 35, 10, -1 },
              { -5, 10, -1 },
              { -4, 10, 0 },
              { -35, 10, -1 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 1, 10, 0 },
              { -219, 10, -2 },
              { 69, 10, -2 },
              { 219, 10, -2 },
              { -219, 10, -2 },
              { 219, 10, -2 },
              { -381, 10, -2 },
              { 381, 10, -2 },
              { -369, 10, -2 },
              { 369, 10, -2 },
              { -531, 10, -2 },
              { 531, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                11,
                13,
                14,
                15,
                17,
                18,
                20,
                22
              },
              aid2 {
                10,
                14,
                13,
                15,
                17,
                16,
                18,
                21,
                23,
                20,
                22,
                21,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 577, 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 7
      },
      {
        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 4
      },
      {
        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 4
      },
      {
        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 '00000371C07A38000000000000000000000000000000000000003060
00000000000000014000001E00000800000C048198003006800002009806A05200002200002420
000888010688C809A63282151280710124C01109998F8ACCB0CE20000100000040004000020000
008000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylene]
-3,4-dioxo-butanenitrile"
      },
      {
        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 "4-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyliden
e]-3,4-dioxobutanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyliden
e]-3,4-dioxobutanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyliden
e]-3,4-dioxobutanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[3,4-bis(oxidanyl)phenyl]-2-[[3,4-bis(oxidanyl)phenyl]me
thylidene]-3,4-bis(oxidanylidene)butanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)-2-keto-
acetyl]acrylonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H11NO6/c18-8-11(5-9-1-3-12(19)14(21)6-9)17(24)
16(23)10-2-4-13(20)15(22)7-10/h1-7,19-22H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "OHNSVJWIERBVEJ-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 { 18, 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 "325.05863707"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H11NO6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "325.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=C(C=C1C=C(C#N)C(=O)C(=O)C2=CC(=C(C=C2)O)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 "C1=CC(=C(C=C1C=C(C#N)C(=O)C(=O)C2=CC(=C(C=C2)O)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 { 139, 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 "325.05863707"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}