PC-Compounds ::= {
  {
    id {
      id cid 55401795
    },
    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,
        50,
        51
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        16,
        22,
        25,
        23,
        26,
        14,
        15,
        16,
        6,
        7,
        17,
        18,
        8,
        18,
        10,
        11,
        27,
        28,
        12,
        29,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        41,
        42,
        19,
        20,
        21,
        22,
        43,
        24,
        44,
        23,
        24,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 57086, 10, -4 },
              { 22334, 10, -4 },
              { 36842, 10, -4 },
              { 43344, 10, -4 },
              { 4491, 10, -3 },
              { 39685, 10, -4 },
              { 54634, 10, -4 },
              { 55418, 10, -4 },
              { 33344, 10, -4 },
              { 26273, 10, -4 },
              { 43344, 10, -4 },
              { 26273, 10, -4 },
              { 50415, 10, -4 },
              { 33344, 10, -4 },
              { 50415, 10, -4 },
              { 47171, 10, -4 },
              { 41083, 10, -4 },
              { 4618, 10, -3 },
              { 43845, 10, -4 },
              { 34257, 10, -4 },
              { 51099, 10, -4 },
              { 31923, 10, -4 },
              { 39176, 10, -4 },
              { 48765, 10, -4 },
              { 2, 10, 0 },
              { 44096, 10, -4 },
              { 34949, 10, -4 },
              { 27975, 10, -4 },
              { 23173, 10, -4 },
              { 20284, 10, -4 },
              { 48714, 10, -4 },
              { 41739, 10, -4 },
              { 20284, 10, -4 },
              { 23173, 10, -4 },
              { 56404, 10, -4 },
              { 53515, 10, -4 },
              { 27975, 10, -4 },
              { 34949, 10, -4 },
              { 53515, 10, -4 },
              { 56404, 10, -4 },
              { 36895, 10, -4 },
              { 35854, 10, -4 },
              { 2976, 10, -3 },
              { 57044, 10, -4 },
              { 53262, 10, -4 },
              { 13971, 10, -4 },
              { 18553, 10, -4 },
              { 26029, 10, -4 },
              { 39828, 10, -4 },
              { 48593, 10, -4 },
              { 48364, 10, -4 }
            },
            y {
              { 21545, 10, -4 },
              { -3558, 10, -3 },
              { -49348, 10, -4 },
              { 32089, 10, -4 },
              { 5678, 10, -4 },
              { -2849, 10, -4 },
              { 3343, 10, -4 },
              { -6626, 10, -4 },
              { 56231, 10, -4 },
              { 4916, 10, -3 },
              { 56231, 10, -4 },
              { 3916, 10, -3 },
              { 4916, 10, -3 },
              { 32089, 10, -4 },
              { 3916, 10, -3 },
              { 2285, 10, -3 },
              { 14917, 10, -4 },
              { -10453, 10, -4 },
              { -20176, 10, -4 },
              { -23016, 10, -4 },
              { -2706, 10, -3 },
              { -3274, 10, -3 },
              { -39624, 10, -4 },
              { -36784, 10, -4 },
              { -45304, 10, -4 },
              { -56231, 10, -4 },
              { 6222, 10, -3 },
              { 59331, 10, -4 },
              { 54529, 10, -4 },
              { 47555, 10, -4 },
              { 59331, 10, -4 },
              { 6222, 10, -3 },
              { 40765, 10, -4 },
              { 33791, 10, -4 },
              { 47555, 10, -4 },
              { 54529, 10, -4 },
              { 28989, 10, -4 },
              { 261, 10, -2 },
              { 33791, 10, -4 },
              { 40765, 10, -4 },
              { 19488, 10, -4 },
              { 11585, 10, -4 },
              { -18749, 10, -4 },
              { -25299, 10, -4 },
              { -41051, 10, -4 },
              { -43857, 10, -4 },
              { -51333, 10, -4 },
              { -46752, 10, -4 },
              { -60728, 10, -4 },
              { -60499, 10, -4 },
              { -51734, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                8,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                6,
                7,
                18,
                8,
                18,
                20,
                21,
                22,
                24,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 445, 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 6
      },
      {
        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 5
      },
      {
        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 '00000371E07BB0000000000000000000000000000001600000003000
0000000016000001C000001E00080000000C04C19B06331687000400AA022372300092080220A0
001C8820AE8C980D66A284B11B94302264CE118AA807B0D0100E20000100000040004000020000
008000000000000000'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 "1-(azocan-1-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]et
hanone"
      },
      {
        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-(1-azocanyl)-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]eth
anone"
      },
      {
        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 "1-(azocan-1-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]et
hanone"
      },
      {
        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 "1-(azocan-1-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]et
hanone"
      },
      {
        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 "1-(azocan-1-yl)-2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazo
l-2-yl]ethanone"
      },
      {
        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 "1-(azocan-1-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]et
hanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H25N5O3/c1-25-15-9-8-14(12-16(15)26-2)18-19-21
-23(20-18)13-17(24)22-10-6-4-3-5-7-11-22/h8-9,12H,3-7,10-11,13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SLWDZQQLUNMIIM-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 { 31, 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 "359.19573968"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H25N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N3CCCCCCC3)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N3CCCCCCC3)OC"
      },
      {
        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 { 824, 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 "359.19573968"
      }
    },
    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 1,
      tautomers -1
    }
  }
}