PC-Compounds ::= {
  {
    id {
      id cid 53797116
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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 3,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        14,
        31,
        12,
        7,
        7,
        6,
        11,
        28,
        9,
        18,
        10,
        12,
        14,
        10,
        13,
        21,
        15,
        16,
        17,
        17,
        22,
        23,
        24,
        19,
        25,
        20,
        26,
        27,
        19,
        20,
        29,
        30
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop -1,
        lbottom 5,
        right 9,
        rtop 10,
        rbottom 13,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 },
              { 23291, 10, -4 },
              { 49272, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 }
            },
            y {
              { 344, 10, -2 },
              { 194, 10, -2 },
              { -406, 10, -2 },
              { -256, 10, -2 },
              { -106, 10, -2 },
              { -6, 10, -2 },
              { -306, 10, -2 },
              { 194, 10, -2 },
              { 44, 10, -2 },
              { 144, 10, -2 },
              { -156, 10, -2 },
              { 144, 10, -2 },
              { -6, 10, -2 },
              { 294, 10, -2 },
              { -106, 10, -2 },
              { -256, 10, -2 },
              { 44, 10, -2 },
              { -256, 10, -2 },
              { -156, 10, -2 },
              { -306, 10, -2 },
              { 175, 10, -2 },
              { -68, 10, -2 },
              { 35226, 10, -4 },
              { 28323, 10, -4 },
              { -44, 10, -2 },
              { -287, 10, -2 },
              { 13, 10, -2 },
              { -137, 10, -2 },
              { -125, 10, -2 },
              { -368, 10, -2 },
              { 406, 10, -2 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                11,
                11,
                15,
                16,
                18,
                18
              },
              aid2 {
                9,
                15,
                16,
                19,
                20,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 482, 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 6
      },
      {
        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 2
      },
      {
        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 3
      },
      {
        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 '00000371C07338000000000000000000000000000000000000003040
00000000000000010000001E001C0800000C0CA1900230C080724200A903A47243009204002002
003888011064DA08342680919180700064B80008D9871000000000008000000000000001000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazono]cyclohexa-2,
5-dien-1-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 "2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]-1-cyc
lohexa-2,5-dienone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]cycloh
exa-2,5-dien-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]cycloh
exa-2,5-dien-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]cycloh
exa-2,5-dien-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-methylol-4-[(4-nitrophenyl)hydrazono]cyclohexa-2,5-dien-
1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C13H11N3O4/c17-8-9-7-11(3-6-13(9)18)15-14-10-1-4-
12(5-2-10)16(19)20/h1-7,14,17H,8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "HVFULPRAOZUYNO-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 { 17, 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 "273.07495584"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C13H11N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "273.24"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)CO)[N+](=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(=CC=C1NN=C2C=CC(=O)C(=C2)CO)[N+](=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 { 108, 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 "273.07495584"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}