PC-Compounds ::= {
  {
    id {
      id cid 25161713
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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 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,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        15,
        17,
        14,
        6,
        6,
        12,
        13,
        14,
        24,
        8,
        9,
        25,
        26,
        10,
        27,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        15,
        16,
        18,
        39,
        18,
        19,
        40,
        20,
        21,
        22,
        41,
        23,
        42,
        24,
        43,
        24,
        44
      },
      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,
        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
        },
        conformers {
          {
            x {
              { 38076, 10, -4 },
              { 51238, 10, -4 },
              { 2, 10, 0 },
              { 37315, 10, -4 },
              { 37497, 10, -4 },
              { 28788, 10, -4 },
              { 27497, 10, -4 },
              { 20426, 10, -4 },
              { 37497, 10, -4 },
              { 20426, 10, -4 },
              { 44568, 10, -4 },
              { 27497, 10, -4 },
              { 44568, 10, -4 },
              { 41324, 10, -4 },
              { 35236, 10, -4 },
              { 2524, 10, -3 },
              { 29835, 10, -4 },
              { 21902, 10, -4 },
              { 29574, 10, -4 },
              { 381, 10, -2 },
              { 20785, 10, -4 },
              { 37838, 10, -4 },
              { 20524, 10, -4 },
              { 2905, 10, -3 },
              { 29102, 10, -4 },
              { 22128, 10, -4 },
              { 17326, 10, -4 },
              { 14437, 10, -4 },
              { 42866, 10, -4 },
              { 35892, 10, -4 },
              { 14437, 10, -4 },
              { 17326, 10, -4 },
              { 50557, 10, -4 },
              { 47668, 10, -4 },
              { 22128, 10, -4 },
              { 29102, 10, -4 },
              { 47668, 10, -4 },
              { 50557, 10, -4 },
              { 21728, 10, -4 },
              { 15957, 10, -4 },
              { 43548, 10, -4 },
              { 15499, 10, -4 },
              { 43124, 10, -4 },
              { 15075, 10, -4 }
            },
            y {
              { -14, 10, -4 },
              { 16203, 10, -4 },
              { -50436, 10, -4 },
              { -50889, 10, -4 },
              { 26747, 10, -4 },
              { -45664, 10, -4 },
              { 50889, 10, -4 },
              { 43818, 10, -4 },
              { 50889, 10, -4 },
              { 33818, 10, -4 },
              { 43818, 10, -4 },
              { 26747, 10, -4 },
              { 33818, 10, -4 },
              { 17508, 10, -4 },
              { 9575, 10, -4 },
              { 9836, 10, -4 },
              { -5678, 10, -4 },
              { 41, 10, -3 },
              { -15674, 10, -4 },
              { -20899, 10, -4 },
              { -20446, 10, -4 },
              { -30896, 10, -4 },
              { -30442, 10, -4 },
              { -35667, 10, -4 },
              { 56878, 10, -4 },
              { 53989, 10, -4 },
              { 49187, 10, -4 },
              { 42213, 10, -4 },
              { 53989, 10, -4 },
              { 56878, 10, -4 },
              { 35423, 10, -4 },
              { 28449, 10, -4 },
              { 42213, 10, -4 },
              { 49187, 10, -4 },
              { 23647, 10, -4 },
              { 20758, 10, -4 },
              { 28449, 10, -4 },
              { 35423, 10, -4 },
              { 14946, 10, -4 },
              { -1351, 10, -4 },
              { -17941, 10, -4 },
              { -17206, 10, -4 },
              { -34135, 10, -4 },
              { -33401, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                15,
                16,
                17,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                15,
                17,
                16,
                18,
                18,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 435, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 '00000371E07B38000000000000000000000000000001200000003000
0000000016000001C000001E00040000000C0CC1980430C4831044408902A55253028208002422
00288801CE6CCA0E263284B5BF873928E4C61198E98798DFF3FE08000000000000001000000000
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 "azocan-1-yl-[5-(4-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 "2021.10.14"
        },
        value sval "1-azocanyl-[5-(4-nitrophenyl)-2-furanyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "azocan-1-yl-[5-(4-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 "2021.10.14"
        },
        value sval "azocan-1-yl-[5-(4-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 "2021.10.14"
        },
        value sval "azocan-1-yl-[5-(4-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 "2021.10.14"
        },
        value sval "azocan-1-yl-[5-(4-nitrophenyl)-2-furyl]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H20N2O4/c21-18(19-12-4-2-1-3-5-13-19)17-11-10-
16(24-17)14-6-8-15(9-7-14)20(22)23/h6-11H,1-5,12-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SPRBQTBRSXQXAI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "328.14230712"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H20N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "328.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCCN(CCC1)C(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCCN(CCC1)C(=O)C2=CC=C(O2)C3=CC=C(C=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 "2021.10.14"
        },
        value fval { 793, 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 "328.14230712"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}