PC-Compounds ::= {
  {
    id {
      id cid 23723125
    },
    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
      },
      element {
        cl,
        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,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        8,
        7,
        48,
        7,
        7,
        11,
        18,
        19,
        19,
        24,
        9,
        11,
        13,
        10,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        14,
        31,
        32,
        16,
        17,
        15,
        33,
        34,
        20,
        35,
        36,
        21,
        37,
        22,
        38,
        24,
        39,
        40,
        41,
        42,
        43,
        23,
        44,
        23,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 11,
        below 13,
        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,
          47,
          48
        },
        conformers {
          {
            x {
              { 403, 10, -3 },
              { 38175, 10, -4 },
              { 20854, 10, -4 },
              { 29515, 10, -4 },
              { 2269, 10, -3 },
              { 38517, 10, -4 },
              { 29515, 10, -4 },
              { 1403, 10, -3 },
              { 2403, 10, -3 },
              { 2903, 10, -3 },
              { 1403, 10, -3 },
              { 3903, 10, -3 },
              { 1403, 10, -3 },
              { 4403, 10, -3 },
              { 5403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 23735, 10, -4 },
              { 31825, 10, -4 },
              { 5903, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 33517, 10, -4 },
              { 29856, 10, -4 },
              { 22953, 10, -4 },
              { 23204, 10, -4 },
              { 30106, 10, -4 },
              { 11909, 10, -4 },
              { 7924, 10, -4 },
              { 44856, 10, -4 },
              { 37953, 10, -4 },
              { 38204, 10, -4 },
              { 45106, 10, -4 },
              { 59856, 10, -4 },
              { 52953, 10, -4 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 19128, 10, -4 },
              { 33114, 10, -4 },
              { 5366, 10, -3 },
              { 6213, 10, -3 },
              { 64399, 10, -4 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 },
              { 36038, 10, -4 },
              { 43544, 10, -4 }
            },
            y {
              { 362, 10, -2 },
              { 103888, 10, -4 },
              { 103888, 10, -4 },
              { 88888, 10, -4 },
              { 512, 10, -2 },
              { 54564, 10, -4 },
              { 98888, 10, -4 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 2754, 10, -3 },
              { 462, 10, -2 },
              { 2754, 10, -3 },
              { 262, 10, -2 },
              { 1888, 10, -3 },
              { 1888, 10, -3 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 61145, 10, -4 },
              { 47133, 10, -4 },
              { 10219, 10, -4 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 63224, 10, -4 },
              { 3832, 10, -3 },
              { 42306, 10, -4 },
              { 25419, 10, -4 },
              { 21434, 10, -4 },
              { 52026, 10, -4 },
              { 45123, 10, -4 },
              { 2966, 10, -3 },
              { 33646, 10, -4 },
              { 16759, 10, -4 },
              { 12774, 10, -4 },
              { 21, 10, -1 },
              { 24985, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 65294, 10, -4 },
              { 41068, 10, -4 },
              { 7119, 10, -4 },
              { 485, 10, -3 },
              { 13319, 10, -4 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 },
              { 68888, 10, -4 },
              { 100788, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                13,
                13,
                16,
                17,
                18,
                21,
                22
              },
              aid2 {
                18,
                19,
                19,
                24,
                1,
                16,
                17,
                21,
                22,
                24,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 291, 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 8
      },
      {
        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 '00000371E07B30000400000000000000000000000001600000003000
0000000000000001C000001C02040800000C02C11A043F90970C5000A1023067650002802D3112
A009C800183288886822819911D420002880028888271080C00E80000000000000000000000000
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-chloro-2-phenyl-octyl)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-chloro-2-phenyloctyl)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-chloro-2-phenyloctyl)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-chloro-2-phenyloctyl)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-chloranyl-2-phenyl-octyl)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-chloro-2-phenyl-octyl)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/C17H23ClN2.HNO3/c1-2-3-4-8-11-17(18,14-20-13-12-1
9-15-20)16-9-6-5-7-10-16;2-1(3)4/h5-7,9-10,12-13,15H,2-4,8,11,14H2,1H3;(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 "JAPJEKLDUNGDQA-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 "353.1506193"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H24ClN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCCC(CN1C=CN=C1)(C2=CC=CC=C2)Cl.[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 "CCCCCCC(CN1C=CN=C1)(C2=CC=CC=C2)Cl.[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 "353.1506193"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}