PC-Compounds ::= {
  {
    id {
      id cid 70551572
    },
    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,
        52
      },
      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,
        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,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28
      },
      aid2 {
        27,
        7,
        52,
        7,
        7,
        11,
        16,
        17,
        17,
        22,
        9,
        10,
        11,
        29,
        12,
        30,
        31,
        13,
        32,
        33,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        18,
        19,
        20,
        21,
        22,
        40,
        41,
        23,
        42,
        24,
        43,
        25,
        44,
        26,
        45,
        46,
        27,
        47,
        27,
        48,
        28,
        49,
        28,
        50,
        51
      },
      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,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 11,
        below 29,
        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,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 827, 10, -2 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { 100021, 10, -4 },
              { 95021, 10, -4 },
              { 866, 10, -3 },
              { 9136, 10, -3 },
              { 9136, 10, -3 },
              { 827, 10, -2 },
              { 100021, 10, -4 },
              { 827, 10, -2 },
              { 7404, 10, -3 },
              { 827, 10, -2 },
              { 6538, 10, -3 },
              { 108111, 10, -4 },
              { 91931, 10, -4 },
              { 7404, 10, -3 },
              { 9136, 10, -3 },
              { 6538, 10, -3 },
              { 5672, 10, -3 },
              { 105021, 10, -4 },
              { 7404, 10, -3 },
              { 9136, 10, -3 },
              { 5672, 10, -3 },
              { 48059, 10, -4 },
              { 827, 10, -2 },
              { 48059, 10, -4 },
              { 9673, 10, -3 },
              { 93481, 10, -4 },
              { 97466, 10, -4 },
              { 86686, 10, -4 },
              { 78715, 10, -4 },
              { 102141, 10, -4 },
              { 106127, 10, -4 },
              { 8058, 10, -3 },
              { 76594, 10, -4 },
              { 70055, 10, -4 },
              { 78025, 10, -4 },
              { 114007, 10, -4 },
              { 86034, 10, -4 },
              { 68671, 10, -4 },
              { 9673, 10, -3 },
              { 70749, 10, -4 },
              { 5672, 10, -3 },
              { 108665, 10, -4 },
              { 68671, 10, -4 },
              { 9673, 10, -3 },
              { 5672, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 2269, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 52702, 10, -4 },
              { 52702, 10, -4 },
              { 37702, 10, -4 },
              { 7, 10, 0 },
              { 85388, 10, -4 },
              { 47702, 10, -4 },
              { 55, 10, -1 },
              { 45, 10, -1 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 3, 10, 0 },
              { 6, 10, 0 },
              { 75878, 10, -4 },
              { 75878, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 7, 10, 0 },
              { 55, 10, -1 },
              { 85388, 10, -4 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 75, 10, -1 },
              { 6, 10, 0 },
              { 1, 10, 0 },
              { 7, 10, 0 },
              { 519, 10, -2 },
              { 39174, 10, -4 },
              { 46077, 10, -4 },
              { 6475, 10, -3 },
              { 6475, 10, -3 },
              { 54174, 10, -4 },
              { 61077, 10, -4 },
              { 45826, 10, -4 },
              { 38923, 10, -4 },
              { 5025, 10, -3 },
              { 5025, 10, -3 },
              { 73962, 10, -4 },
              { 73962, 10, -4 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 731, 10, -2 },
              { 488, 10, -2 },
              { 90404, 10, -4 },
              { 119, 10, -2 },
              { 119, 10, -2 },
              { 812, 10, -2 },
              { 569, 10, -2 },
              { 731, 10, -2 },
              { 49602, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                14,
                14,
                15,
                15,
                16,
                18,
                19,
                20,
                21,
                23,
                24,
                25,
                26
              },
              aid2 {
                16,
                17,
                17,
                22,
                10,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 36, 10, 1 }
      },
      {
        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 '00000371E07B30000400000000000000000000000001600000003060
0000000000000001D000001C02040800000D02C11A243D90970C5000A1023067650002802D3117
A009C800183288886822819B109420002880028888271080C00E04000000000000000800000000
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-[2-(4-chlorophenyl)ethyl]-4-phenyl-butyl]imidazole;ni
tric 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-[2-(4-chlorophenyl)ethyl]-4-phenylbutyl]imidazole;nit
ric 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-[2-(4-chlorophenyl)ethyl]-4-phenylbutyl]imidazole;nit
ric 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-[2-(4-chlorophenyl)ethyl]-4-phenylbutyl]imidazole;nit
ric 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-[2-(4-chlorophenyl)ethyl]-4-phenyl-butyl]imidazole;ni
tric 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-[2-(4-chlorophenyl)ethyl]-4-phenyl-butyl]imidazole;ni
tric 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/C21H23ClN2.HNO3/c22-21-12-10-19(11-13-21)7-9-20(1
6-24-15-14-23-17-24)8-6-18-4-2-1-3-5-18;2-1(3)4/h1-5,10-15,17,20H,6-9,16H2;(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 "CRPBCDZUPYMGQX-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 "401.1506193"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H24ClN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "401.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CCC(CCC2=CC=C(C=C2)Cl)CN3C=CN=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 "C1=CC=C(C=C1)CCC(CCC2=CC=C(C=C2)Cl)CN3C=CN=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 "401.1506193"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}