PC-Compounds ::= {
  {
    id {
      id cid 43840729
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        14,
        16,
        13,
        6,
        6,
        11,
        12,
        13,
        19,
        8,
        9,
        24,
        25,
        10,
        26,
        27,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        15,
        17,
        36,
        17,
        18,
        37,
        19,
        20,
        21,
        22,
        38,
        23,
        39,
        23,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        double,
        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,
        single,
        double,
        double,
        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,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 47861, 10, -4 },
              { 66227, 10, -4 },
              { 55714, 10, -4 },
              { 53903, 10, -4 },
              { 57567, 10, -4 },
              { 49836, 10, -4 },
              { 52567, 10, -4 },
              { 62567, 10, -4 },
              { 46332, 10, -4 },
              { 68802, 10, -4 },
              { 48557, 10, -4 },
              { 66577, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 39771, 10, -4 },
              { 3808, 10, -3 },
              { 3308, 10, -3 },
              { 34013, 10, -4 },
              { 3989, 10, -3 },
              { 24067, 10, -4 },
              { 35823, 10, -4 },
              { 2, 10, 0 },
              { 25878, 10, -4 },
              { 53947, 10, -4 },
              { 46981, 10, -4 },
              { 68153, 10, -4 },
              { 61187, 10, -4 },
              { 42466, 10, -4 },
              { 40746, 10, -4 },
              { 74388, 10, -4 },
              { 72668, 10, -4 },
              { 42357, 10, -4 },
              { 47178, 10, -4 },
              { 67956, 10, -4 },
              { 72777, 10, -4 },
              { 38482, 10, -4 },
              { 26914, 10, -4 },
              { 20423, 10, -4 },
              { 39467, 10, -4 },
              { 13834, 10, -4 },
              { 23356, 10, -4 }
            },
            y {
              { -8683, 10, -4 },
              { 1262, 10, -4 },
              { -35033, 10, -4 },
              { -17807, 10, -4 },
              { 16262, 10, -4 },
              { -26942, 10, -4 },
              { 38169, 10, -4 },
              { 38169, 10, -4 },
              { 3035, 10, -3 },
              { 3035, 10, -3 },
              { 20601, 10, -4 },
              { 20601, 10, -4 },
              { 6262, 10, -4 },
              { 1262, 10, -4 },
              { 533, 10, -3 },
              { -10762, 10, -4 },
              { -2102, 10, -4 },
              { -19898, 10, -4 },
              { -27988, 10, -4 },
              { -20943, 10, -4 },
              { -37123, 10, -4 },
              { -30078, 10, -4 },
              { -38169, 10, -4 },
              { 44213, 10, -4 },
              { 40859, 10, -4 },
              { 40859, 10, -4 },
              { 44213, 10, -4 },
              { 35198, 10, -4 },
              { 2766, 10, -3 },
              { 2766, 10, -3 },
              { 35198, 10, -4 },
              { 20601, 10, -4 },
              { 14556, 10, -4 },
              { 14556, 10, -4 },
              { 20601, 10, -4 },
              { 11394, 10, -4 },
              { -1454, 10, -4 },
              { -15927, 10, -4 },
              { -42139, 10, -4 },
              { -30726, 10, -4 },
              { -43833, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                14,
                15,
                16,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                14,
                16,
                15,
                17,
                17,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 429, 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 0
      },
      {
        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 '00000371E07B38000000000000000000000000000001200000003000
0000058000000001C000001E00040000000C0CC1980430C4831044408902A55253028208002422
00288801CE6CCA0E263A84B5BF8739A8E6C61198E9C798DFF2EE00000000000200000000000000
040000000000000000'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 "azepan-1-yl-[5-(2-nitrophenyl)-2-furyl]methanone"
      },
      {
        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-azepanyl-[5-(2-nitrophenyl)-2-furanyl]methanone"
      },
      {
        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 "azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone"
      },
      {
        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 "azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone"
      },
      {
        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 "azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone"
      },
      {
        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 "azepan-1-yl-[5-(2-nitrophenyl)-2-furyl]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H18N2O4/c20-17(18-11-5-1-2-6-12-18)16-10-9-15(
23-16)13-7-3-4-8-14(13)19(21)22/h3-4,7-10H,1-2,5-6,11-12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YPRCBKMGZAPJKL-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 { 35, 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 "314.12665706"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H18N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "314.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCCN(CC1)C(=O)C2=CC=C(O2)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 "C1CCCN(CC1)C(=O)C2=CC=C(O2)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 { 793, 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 "314.12665706"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}