PC-Compounds ::= {
  {
    id {
      id cid 70664361
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        16,
        8,
        32,
        33,
        34,
        35,
        36,
        6,
        11,
        24,
        7,
        28,
        12,
        10,
        13,
        10,
        15,
        12,
        14,
        16,
        15,
        19,
        17,
        23,
        20,
        18,
        18,
        25,
        27,
        21,
        26,
        22,
        29,
        22,
        30,
        31
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 44725, 10, -4 },
              { 67386, 10, -4 },
              { 10021, 10, -3 },
              { 5369, 10, -4 },
              { 62848, 10, -4 },
              { 68684, 10, -4 },
              { 62848, 10, -4 },
              { 64279, 10, -4 },
              { 64279, 10, -4 },
              { 70115, 10, -4 },
              { 53386, 10, -4 },
              { 53386, 10, -4 },
              { 54817, 10, -4 },
              { 44725, 10, -4 },
              { 54817, 10, -4 },
              { 44725, 10, -4 },
              { 36065, 10, -4 },
              { 36065, 10, -4 },
              { 46157, 10, -4 },
              { 46157, 10, -4 },
              { 37496, 10, -4 },
              { 37496, 10, -4 },
              { 44725, 10, -4 },
              { 64774, 10, -4 },
              { 30696, 10, -4 },
              { 46157, 10, -4 },
              { 30696, 10, -4 },
              { 74884, 10, -4 },
              { 46157, 10, -4 },
              { 32127, 10, -4 },
              { 32127, 10, -4 },
              { 73452, 10, -4 },
              { 105579, 10, -4 },
              { 94841, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 91188, 10, -4 },
              { 33752, 10, -4 },
              { 43099, 10, -4 },
              { 43099, 10, -4 },
              { 63141, 10, -4 },
              { 71188, 10, -4 },
              { 79235, 10, -4 },
              { 24247, 10, -4 },
              { 8153, 10, -4 },
              { 162, 10, -2 },
              { 66188, 10, -4 },
              { 76188, 10, -4 },
              { 212, 10, -2 },
              { 61188, 10, -4 },
              { 112, 10, -2 },
              { 81188, 10, -4 },
              { 66188, 10, -4 },
              { 76188, 10, -4 },
              { 262, 10, -2 },
              { 62, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 54988, 10, -4 },
              { 57248, 10, -4 },
              { 63088, 10, -4 },
              { 324, 10, -2 },
              { 79288, 10, -4 },
              { 71188, 10, -4 },
              { 0, 10, 0 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 35031, 10, -4 },
              { 46199, 10, -4 },
              { 46199, 10, -4 },
              { 46199, 10, -4 },
              { 46199, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                8,
                8,
                9,
                9,
                11,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                19,
                20,
                21
              },
              aid2 {
                6,
                11,
                7,
                12,
                10,
                13,
                10,
                15,
                14,
                16,
                15,
                19,
                17,
                20,
                18,
                18,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 405, 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 9
      },
      {
        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 5
      },
      {
        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 0
      },
      {
        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 '00000371C073B8000000000000000000000000000001620000003040
0000000000005801F000001E001C080000080C81960030C0B0720000AA01A47240008204042012
0238B8213074D80860AA80919180200060800008C9871000000000000000000000200000000000
000040000000000000'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 "1,2-dihydrobenzotriazol-4-one;1-hydroxybenzotriazole;dihyd
rate"
      },
      {
        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 "1,2-dihydrobenzotriazol-4-one;1-hydroxybenzotriazole;dihyd
rate"
      },
      {
        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 "1,2-dihydrobenzotriazol-4-one;1-hydroxybenzotriazole;dihyd
rate"
      },
      {
        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 "1,2-dihydrobenzotriazol-4-one;1-hydroxybenzotriazole;dihyd
rate"
      },
      {
        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 "1,2-dihydrobenzotriazol-4-one;1-oxidanylbenzotriazole;dihy
drate"
      },
      {
        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 "1,2-dihydrobenzotriazol-4-one;1-hydroxybenzotriazole;dihyd
rate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/2C6H5N3O.2H2O/c10-9-6-4-2-1-3-5(6)7-8-9;10-5-3-1-
2-4-6(5)8-9-7-4;;/h1-4,10H;1-3,7,9H;2*1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GGKFYSJRQNBRMU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.10765295"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C12H14N6O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.28"
      },
      {
        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=C2C(=C1)N=NN2O.C1=CC(=O)C2=NNNC2=C1.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=C2C(=C1)N=NN2O.C1=CC(=O)C2=NNNC2=C1.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 { 106, 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 "306.10765295"
      }
    },
    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 4,
      tautomers -1
    }
  }
}