PC-Compounds ::= {
  {
    id {
      id cid 44554590
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        9,
        7,
        9,
        23,
        4,
        8,
        5,
        6,
        9,
        20,
        21,
        10,
        12,
        8,
        13,
        14,
        11,
        22,
        15,
        19,
        16,
        24,
        17,
        25,
        18,
        26,
        16,
        27,
        28,
        18,
        29,
        30,
        31,
        32,
        33
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 46011, 10, -4 },
              { 61996, 10, -4 },
              { 61996, 10, -4 },
              { 52246, 10, -4 },
              { 47908, 10, -4 },
              { 46011, 10, -4 },
              { 69814, 10, -4 },
              { 69814, 10, -4 },
              { 52246, 10, -4 },
              { 36123, 10, -4 },
              { 29888, 10, -4 },
              { 49665, 10, -4 },
              { 78753, 10, -4 },
              { 78753, 10, -4 },
              { 33542, 10, -4 },
              { 4343, 10, -3 },
              { 87814, 10, -4 },
              { 87814, 10, -4 },
              { 2, 10, 0 },
              { 4306, 10, -3 },
              { 4306, 10, -3 },
              { 33858, 10, -4 },
              { 63375, 10, -4 },
              { 55796, 10, -4 },
              { 78682, 10, -4 },
              { 78682, 10, -4 },
              { 29676, 10, -4 },
              { 45695, 10, -4 },
              { 93172, 10, -4 },
              { 93172, 10, -4 },
              { 20924, 10, -4 },
              { 13869, 10, -4 },
              { 19076, 10, -4 }
            },
            y {
              { 25166, 10, -4 },
              { 19573, 10, -4 },
              { -2897, 10, -4 },
              { -672, 10, -4 },
              { 8338, 10, -4 },
              { -849, 10, -3 },
              { 13338, 10, -4 },
              { 3338, 10, -4 },
              { 17348, 10, -4 },
              { -7, 10, -1 },
              { -14818, 10, -4 },
              { -17799, 10, -4 },
              { 18684, 10, -4 },
              { -2009, 10, -4 },
              { -24127, 10, -4 },
              { -25617, 10, -4 },
              { 13546, 10, -4 },
              { 313, 10, -3 },
              { -13328, 10, -4 },
              { 12203, 10, -4 },
              { 4472, 10, -4 },
              { -1228, 10, -4 },
              { 25617, 10, -4 },
              { -18723, 10, -4 },
              { 24884, 10, -4 },
              { -8208, 10, -4 },
              { -28974, 10, -4 },
              { -31389, 10, -4 },
              { 16667, 10, -4 },
              { 9, 10, -4 },
              { -7197, 10, -4 },
              { -12404, 10, -4 },
              { -19458, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                10,
                11,
                12,
                13,
                14,
                15,
                17
              },
              aid2 {
                10,
                12,
                8,
                13,
                14,
                11,
                15,
                16,
                17,
                18,
                16,
                18
              }
            }
          }
        }
      }
    },
    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 { 377, 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 2
      },
      {
        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 '00000371C07B20000000000000000000000000000000000000003060
00000400000000014000001E00100000000C0881980032C082C00000A803257254008200002102
000888013074980860B2C09191942008609400C8C8071888C08E00000200000000200000040000
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-(m-tolyl)-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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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-(m-tolyl)-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/C16H14N2O/c1-11-5-4-6-12(9-11)15-10-16(19)18-14-8
-3-2-7-13(14)17-15/h2-9H,10H2,1H3,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WDBCOFBRJRKBCR-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 { 28, 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 "250.110613074"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H14N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "250.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)C2=NC3=CC=CC=C3NC(=O)C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)C2=NC3=CC=CC=C3NC(=O)C2"
      },
      {
        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 { 415, 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 "250.110613074"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}