PC-Compounds ::= {
  {
    id {
      id cid 44554420
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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 2,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21
      },
      aid2 {
        12,
        6,
        6,
        10,
        12,
        24,
        7,
        11,
        17,
        8,
        9,
        12,
        22,
        23,
        13,
        14,
        11,
        15,
        16,
        17,
        25,
        18,
        26,
        20,
        27,
        21,
        28,
        19,
        19,
        29,
        30,
        21,
        31,
        32
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 52246, 10, -4 },
              { 2, 10, 0 },
              { 22582, 10, -4 },
              { 68231, 10, -4 },
              { 68231, 10, -4 },
              { 26235, 10, -4 },
              { 58481, 10, -4 },
              { 54142, 10, -4 },
              { 52246, 10, -4 },
              { 76049, 10, -4 },
              { 76049, 10, -4 },
              { 58481, 10, -4 },
              { 42358, 10, -4 },
              { 559, 10, -2 },
              { 84988, 10, -4 },
              { 84988, 10, -4 },
              { 36123, 10, -4 },
              { 49665, 10, -4 },
              { 39777, 10, -4 },
              { 94049, 10, -4 },
              { 94049, 10, -4 },
              { 49295, 10, -4 },
              { 49295, 10, -4 },
              { 6961, 10, -3 },
              { 40093, 10, -4 },
              { 62031, 10, -4 },
              { 84917, 10, -4 },
              { 84917, 10, -4 },
              { 5193, 10, -3 },
              { 35911, 10, -4 },
              { 99406, 10, -4 },
              { 99406, 10, -4 }
            },
            y {
              { 25166, 10, -4 },
              { -21146, 10, -4 },
              { -4019, 10, -4 },
              { 19573, 10, -4 },
              { -2897, 10, -4 },
              { -13328, 10, -4 },
              { -672, 10, -4 },
              { 8338, 10, -4 },
              { -849, 10, -3 },
              { 13338, 10, -4 },
              { 3338, 10, -4 },
              { 17348, 10, -4 },
              { -7, 10, -1 },
              { -17799, 10, -4 },
              { 18684, 10, -4 },
              { -2009, 10, -4 },
              { -14818, 10, -4 },
              { -25617, 10, -4 },
              { -24127, 10, -4 },
              { 13546, 10, -4 },
              { 313, 10, -3 },
              { 12203, 10, -4 },
              { 4472, 10, -4 },
              { 25617, 10, -4 },
              { -1228, 10, -4 },
              { -18723, 10, -4 },
              { 24884, 10, -4 },
              { -8208, 10, -4 },
              { -31389, 10, -4 },
              { -28974, 10, -4 },
              { 16667, 10, -4 },
              { 9, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                13,
                14,
                15,
                16,
                17,
                18,
                20
              },
              aid2 {
                13,
                14,
                11,
                15,
                16,
                17,
                18,
                20,
                21,
                19,
                19,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 458, 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 4
      },
      {
        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 1
      },
      {
        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 '00000371C07330000000000000000000000000000000000000003060
00000400000000014000001E00140000000C0881980030C082D04000A903257257008200002102
0028880130749A0860B2C09191942008609400C8C8071888808E00000040000000200000008000
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 "4-(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-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 "4-(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-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 "4-(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-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 "4-(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-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 "4-(3-nitrophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H11N3O3/c19-15-9-14(10-4-3-5-11(8-10)18(20)21)
16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,17,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JPHBETDQVLUYLJ-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 "281.08004122"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H11N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "281.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)[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 "C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)[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 { 873, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "281.08004122"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}