PC-Compounds ::= {
  {
    id {
      id cid 68597459
    },
    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
      },
      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,
        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,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        46,
        16,
        17,
        19,
        8,
        8,
        12,
        13,
        14,
        9,
        15,
        16,
        26,
        10,
        11,
        27,
        12,
        28,
        29,
        13,
        30,
        31,
        32,
        33,
        34,
        35,
        15,
        36,
        37,
        38,
        39,
        17,
        18,
        20,
        40,
        20,
        21,
        41,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        44,
        26,
        45
      },
      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,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 100997, 10, -4 },
              { 52597, 10, -4 },
              { 3459, 10, -3 },
              { 0, 10, 0 },
              { 16059, 10, -4 },
              { 58217, 10, -4 },
              { 43419, 10, -4 },
              { 9903, 10, -4 },
              { 55629, 10, -4 },
              { 45851, 10, -4 },
              { 69619, 10, -4 },
              { 54512, 10, -4 },
              { 72207, 10, -4 },
              { 37885, 10, -4 },
              { 35129, 10, -4 },
              { 43768, 10, -4 },
              { 35288, 10, -4 },
              { 26016, 10, -4 },
              { 24887, 10, -4 },
              { 19588, 10, -4 },
              { 21141, 10, -4 },
              { 27298, 10, -4 },
              { 11238, 10, -4 },
              { 23551, 10, -4 },
              { 7492, 10, -4 },
              { 13649, 10, -4 },
              { 56457, 10, -4 },
              { 42804, 10, -4 },
              { 40422, 10, -4 },
              { 67669, 10, -4 },
              { 75558, 10, -4 },
              { 60328, 10, -4 },
              { 51879, 10, -4 },
              { 78146, 10, -4 },
              { 74156, 10, -4 },
              { 37834, 10, -4 },
              { 31742, 10, -4 },
              { 2938, 10, -3 },
              { 32218, 10, -4 },
              { 24516, 10, -4 },
              { 13403, 10, -4 },
              { 33437, 10, -4 },
              { 7421, 10, -4 },
              { 27368, 10, -4 },
              { 1352, 10, -4 },
              { 110997, 10, -4 }
            },
            y {
              { 52179, 10, -4 },
              { 57967, 10, -4 },
              { 47387, 10, -4 },
              { 6488, 10, -4 },
              { 0, 10, 0 },
              { 90971, 10, -4 },
              { 72655, 10, -4 },
              { 788, 10, -3 },
              { 81312, 10, -4 },
              { 99458, 10, -4 },
              { 76224, 10, -4 },
              { 104458, 10, -4 },
              { 85883, 10, -4 },
              { 8786, 10, -3 },
              { 78247, 10, -4 },
              { 62662, 10, -4 },
              { 57362, 10, -4 },
              { 61108, 10, -4 },
              { 44967, 10, -4 },
              { 53448, 10, -4 },
              { 35696, 10, -4 },
              { 27816, 10, -4 },
              { 34304, 10, -4 },
              { 18544, 10, -4 },
              { 25032, 10, -4 },
              { 17152, 10, -4 },
              { 75168, 10, -4 },
              { 104857, 10, -4 },
              { 96463, 10, -4 },
              { 70338, 10, -4 },
              { 74446, 10, -4 },
              { 106603, 10, -4 },
              { 110071, 10, -4 },
              { 84105, 10, -4 },
              { 91769, 10, -4 },
              { 9406, 10, -3 },
              { 88698, 10, -4 },
              { 8057, 10, -3 },
              { 72773, 10, -4 },
              { 67124, 10, -4 },
              { 5388, 10, -3 },
              { 28678, 10, -4 },
              { 3919, 10, -3 },
              { 13658, 10, -4 },
              { 24169, 10, -4 },
              { 52179, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                17,
                18,
                19,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                17,
                19,
                18,
                20,
                20,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 507, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07B38000400000000000000000000000001200000003C40
0000058B00000001C000001E00040000000C2CC1980430C4831044408902A55253028208002422
00288801CE6CCA0E663284F5BF973928E4C61198E98798DFF3FE08000000000000001000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-fur
yl]methanone;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-fur
anyl]methanone;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)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 "2021.10.14"
        },
        value sval "1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)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 "2021.10.14"
        },
        value sval "1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)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 "2021.10.14"
        },
        value sval "1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-fur
yl]methanone;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H19N3O4.ClH/c22-18(20-12-11-19-9-7-14(20)8-10-
19)17-6-5-16(25-17)13-1-3-15(4-2-13)21(23)24;/h1-6,14H,7-12H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HHXACMWNTUGDQE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "377.1142338"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H20ClN3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "377.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN2CCC1N(CC2)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 "2021.10.14"
        },
        value sval "C1CN2CCC1N(CC2)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 "2021.10.14"
        },
        value fval { 825, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "377.1142338"
      }
    },
    count {
      heavy-atom 26,
      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 2,
      tautomers -1
    }
  }
}