PC-Compounds ::= {
  {
    id {
      id cid 68142057
    },
    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 {
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        6,
        46,
        6,
        6,
        14,
        18,
        19,
        19,
        23,
        8,
        9,
        10,
        24,
        14,
        15,
        25,
        11,
        26,
        27,
        12,
        28,
        29,
        13,
        30,
        31,
        13,
        32,
        33,
        34,
        35,
        36,
        37,
        16,
        17,
        20,
        38,
        21,
        39,
        23,
        40,
        41,
        22,
        42,
        22,
        43,
        44,
        45
      },
      order {
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 14,
        bottom 15,
        below 25,
        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
        },
        conformers {
          {
            x {
              { 91318, 10, -4 },
              { 73997, 10, -4 },
              { 82657, 10, -4 },
              { 13987, 10, -4 },
              { 8987, 10, -4 },
              { 82657, 10, -4 },
              { 22647, 10, -4 },
              { 22647, 10, -4 },
              { 13987, 10, -4 },
              { 31307, 10, -4 },
              { 13987, 10, -4 },
              { 31307, 10, -4 },
              { 22647, 10, -4 },
              { 13987, 10, -4 },
              { 31307, 10, -4 },
              { 31307, 10, -4 },
              { 39968, 10, -4 },
              { 22077, 10, -4 },
              { 5897, 10, -4 },
              { 39968, 10, -4 },
              { 48628, 10, -4 },
              { 48628, 10, -4 },
              { 18987, 10, -4 },
              { 17278, 10, -4 },
              { 22647, 10, -4 },
              { 11866, 10, -4 },
              { 7881, 10, -4 },
              { 37413, 10, -4 },
              { 33428, 10, -4 },
              { 7881, 10, -4 },
              { 11866, 10, -4 },
              { 33428, 10, -4 },
              { 37413, 10, -4 },
              { 18662, 10, -4 },
              { 26632, 10, -4 },
              { 7881, 10, -4 },
              { 11866, 10, -4 },
              { 25938, 10, -4 },
              { 39968, 10, -4 },
              { 27973, 10, -4 },
              { 0, 10, 0 },
              { 39968, 10, -4 },
              { 53997, 10, -4 },
              { 53997, 10, -4 },
              { 22631, 10, -4 },
              { 96687, 10, -4 }
            },
            y {
              { 42577, 10, -4 },
              { 42577, 10, -4 },
              { 27577, 10, -4 },
              { 4975, 10, -3 },
              { 65138, 10, -4 },
              { 37577, 10, -4 },
              { 2475, 10, -3 },
              { 3475, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 9749, 10, -4 },
              { 9749, 10, -4 },
              { 4749, 10, -4 },
              { 3975, 10, -3 },
              { 3975, 10, -3 },
              { 4975, 10, -3 },
              { 3475, 10, -3 },
              { 55627, 10, -4 },
              { 55627, 10, -4 },
              { 5475, 10, -3 },
              { 3975, 10, -3 },
              { 4975, 10, -3 },
              { 65138, 10, -4 },
              { 27849, 10, -4 },
              { 4095, 10, -3 },
              { 25576, 10, -4 },
              { 18673, 10, -4 },
              { 18673, 10, -4 },
              { 25576, 10, -4 },
              { 10826, 10, -4 },
              { 3923, 10, -4 },
              { 3923, 10, -4 },
              { 10826, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { 5285, 10, -3 },
              { 2855, 10, -3 },
              { 53711, 10, -4 },
              { 53711, 10, -4 },
              { 6095, 10, -3 },
              { 3665, 10, -3 },
              { 5285, 10, -3 },
              { 70154, 10, -4 },
              { 39477, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                8,
                15,
                15,
                16,
                17,
                18,
                20,
                21
              },
              aid2 {
                18,
                19,
                19,
                23,
                14,
                16,
                17,
                20,
                21,
                23,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 279, 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 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 4
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003060
0000000000000001C000001C00040800000D00C11A043D90970C5000A1023067650002802D3112
A009C8001830888868228099119420002880028888271080C00E80000000000000000000000000
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 "1-(2-cyclohexyl-2-phenyl-ethyl)imidazole;nitric acid"
      },
      {
        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-(2-cyclohexyl-2-phenylethyl)imidazole;nitric acid"
      },
      {
        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-(2-cyclohexyl-2-phenylethyl)imidazole;nitric acid"
      },
      {
        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-(2-cyclohexyl-2-phenylethyl)imidazole;nitric acid"
      },
      {
        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-(2-cyclohexyl-2-phenyl-ethyl)imidazole;nitric acid"
      },
      {
        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-(2-cyclohexyl-2-phenyl-ethyl)imidazole;nitric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H22N2.HNO3/c1-3-7-15(8-4-1)17(13-19-12-11-18-1
4-19)16-9-5-2-6-10-16;2-1(3)4/h1,3-4,7-8,11-12,14,16-17H,2,5-6,9-10,13H2;(H,2,
3,4)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LLAWZIPYRCCCOR-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 "317.17394160"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H23N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "317.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC(CC1)C(CN2C=CN=C2)C3=CC=CC=C3.[N+](=O)(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 "C1CCC(CC1)C(CN2C=CN=C2)C3=CC=CC=C3.[N+](=O)(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 { 839, 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 "317.17394160"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}