PC-Compounds ::= {
  {
    id {
      id cid 68647616
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        49,
        17,
        18,
        20,
        8,
        8,
        9,
        10,
        16,
        13,
        14,
        17,
        27,
        11,
        13,
        28,
        12,
        14,
        29,
        15,
        30,
        31,
        15,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        18,
        19,
        21,
        43,
        21,
        22,
        44,
        23,
        24,
        25,
        45,
        26,
        46,
        27,
        47,
        27,
        48
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 11,
        bottom 13,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 12,
        bottom 14,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 94683, 10, -4 },
              { 8538, 10, -4 },
              { 21409, 10, -4 },
              { 28657, 10, -4 },
              { 44225, 10, -4 },
              { 41318, 10, -4 },
              { 25596, 10, -4 },
              { 34249, 10, -4 },
              { 46096, 10, -4 },
              { 48684, 10, -4 },
              { 58813, 10, -4 },
              { 63001, 10, -4 },
              { 33886, 10, -4 },
              { 28352, 10, -4 },
              { 66584, 10, -4 },
              { 36318, 10, -4 },
              { 16199, 10, -4 },
              { 14462, 10, -4 },
              { 5474, 10, -4 },
              { 16714, 10, -4 },
              { 6866, 10, -4 },
              { 21098, 10, -4 },
              { 31073, 10, -4 },
              { 15506, 10, -4 },
              { 35457, 10, -4 },
              { 1989, 10, -3 },
              { 29865, 10, -4 },
              { 46277, 10, -4 },
              { 4873, 10, -3 },
              { 54968, 10, -4 },
              { 63223, 10, -4 },
              { 69079, 10, -4 },
              { 6281, 10, -3 },
              { 29828, 10, -4 },
              { 38053, 10, -4 },
              { 28302, 10, -4 },
              { 22209, 10, -4 },
              { 69961, 10, -4 },
              { 72109, 10, -4 },
              { 41688, 10, -4 },
              { 33218, 10, -4 },
              { 30949, 10, -4 },
              { 0, 10, 0 },
              { 2406, 10, -4 },
              { 3454, 10, -3 },
              { 9321, 10, -4 },
              { 41642, 10, -4 },
              { 16423, 10, -4 },
              { 104683, 10, -4 }
            },
            y {
              { 52235, 10, -4 },
              { 76541, 10, -4 },
              { 53072, 10, -4 },
              { 0, 10, 0 },
              { 7593, 10, -4 },
              { 96083, 10, -4 },
              { 73533, 10, -4 },
              { 829, 10, -3 },
              { 76598, 10, -4 },
              { 86257, 10, -4 },
              { 68652, 10, -4 },
              { 84281, 10, -4 },
              { 67941, 10, -4 },
              { 83146, 10, -4 },
              { 74945, 10, -4 },
              { 104744, 10, -4 },
              { 70113, 10, -4 },
              { 60265, 10, -4 },
              { 55881, 10, -4 },
              { 44242, 10, -4 },
              { 45979, 10, -4 },
              { 35254, 10, -4 },
              { 34557, 10, -4 },
              { 26964, 10, -4 },
              { 25569, 10, -4 },
              { 17976, 10, -4 },
              { 17278, 10, -4 },
              { 70401, 10, -4 },
              { 80057, 10, -4 },
              { 63788, 10, -4 },
              { 64293, 10, -4 },
              { 85504, 10, -4 },
              { 90478, 10, -4 },
              { 63254, 10, -4 },
              { 6335, 10, -3 },
              { 89346, 10, -4 },
              { 83984, 10, -4 },
              { 69745, 10, -4 },
              { 7776, 10, -3 },
              { 107844, 10, -4 },
              { 110113, 10, -4 },
              { 101644, 10, -4 },
              { 58792, 10, -4 },
              { 41672, 10, -4 },
              { 39697, 10, -4 },
              { 27396, 10, -4 },
              { 25136, 10, -4 },
              { 12836, 10, -4 },
              { 52235, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                9,
                10,
                18,
                19,
                20,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                18,
                20,
                11,
                12,
                19,
                21,
                21,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 529, 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 5
      },
      {
        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 2
      },
      {
        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 '00000371E07B38000400000000000000000000000001200000003C58
8000000016000001C000001E00040000000C2CC1980432C4831044408902A55253028208002422
00288801CE6CCA0E663284B5BF973928E4C61198E98798DFF3FE08000000000000001000000000
000000000000000000'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 "(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitroph
enyl)-2-furyl]methanone;hydrochloride"
      },
      {
        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 "(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitroph
enyl)-2-furanyl]methanone;hydrochloride"
      },
      {
        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 "(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitroph
enyl)furan-2-yl]methanone;hydrochloride"
      },
      {
        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 "(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitroph
enyl)furan-2-yl]methanone;hydrochloride"
      },
      {
        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 "(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitroph
enyl)furan-2-yl]methanone;hydrochloride"
      },
      {
        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 "(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitroph
enyl)-2-furyl]methanone;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H21N3O4.ClH/c1-20-15-3-2-4-16(20)12-21(11-15)1
9(23)18-10-9-17(26-18)13-5-7-14(8-6-13)22(24)25;/h5-10,15-16H,2-4,11-12H2,1H3;
1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CGZQJKCLSQIUNY-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 "391.1298839"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H22ClN3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "391.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C2CCCC1CN(C2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].
Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C2CCCC1CN(C2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].
Cl"
      },
      {
        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 { 825, 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 "391.1298839"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}