PC-Compounds ::= {
  {
    id {
      id cid 29797
    },
    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,
        53,
        54,
        55,
        56,
        57
      },
      element {
        cl,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value -1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        8,
        8,
        9,
        10,
        14,
        16,
        17,
        20,
        19,
        23,
        24,
        48,
        16,
        21,
        27,
        11,
        28,
        29,
        12,
        30,
        31,
        13,
        32,
        33,
        13,
        34,
        35,
        36,
        37,
        15,
        38,
        39,
        16,
        40,
        41,
        18,
        42,
        43,
        19,
        44,
        45,
        46,
        47,
        21,
        22,
        25,
        26,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        27,
        56,
        27,
        57
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 47346, 10, -4 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { 74939, 10, -4 },
              { 44103, 10, -4 },
              { 69887, 10, -4 },
              { 44103, 10, -4 },
              { 866, 10, -3 },
              { 79939, 10, -4 },
              { 79939, 10, -4 },
              { 89939, 10, -4 },
              { 89939, 10, -4 },
              { 94939, 10, -4 },
              { 64939, 10, -4 },
              { 59939, 10, -4 },
              { 49939, 10, -4 },
              { 4721, 10, -3 },
              { 56995, 10, -4 },
              { 60102, 10, -4 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 79672, 10, -4 },
              { 67824, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 74113, 10, -4 },
              { 81016, 10, -4 },
              { 81016, 10, -4 },
              { 74113, 10, -4 },
              { 88863, 10, -4 },
              { 95765, 10, -4 },
              { 95765, 10, -4 },
              { 88863, 10, -4 },
              { 99689, 10, -4 },
              { 99689, 10, -4 },
              { 59113, 10, -4 },
              { 66016, 10, -4 },
              { 65765, 10, -4 },
              { 58863, 10, -4 },
              { 47004, 10, -4 },
              { 41072, 10, -4 },
              { 572, 10, -2 },
              { 63133, 10, -4 },
              { 59896, 10, -4 },
              { 53963, 10, -4 },
              { 71165, 10, -4 },
              { 25981, 10, -4 },
              { 8095, 10, -3 },
              { 85738, 10, -4 },
              { 78393, 10, -4 },
              { 73891, 10, -4 },
              { 66546, 10, -4 },
              { 61758, 10, -4 },
              { 25981, 10, -4 },
              { 11951, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 43405, 10, -4 },
              { 28405, 10, -4 },
              { 39745, 10, -4 },
              { 56452, 10, -4 },
              { 79587, 10, -4 },
              { 40358, 10, -4 },
              { 38405, 10, -4 },
              { 31085, 10, -4 },
              { 48405, 10, -4 },
              { 31085, 10, -4 },
              { 48405, 10, -4 },
              { 39745, 10, -4 },
              { 39745, 10, -4 },
              { 48405, 10, -4 },
              { 48405, 10, -4 },
              { 65958, 10, -4 },
              { 6802, 10, -3 },
              { 77525, 10, -4 },
              { 53405, 10, -4 },
              { 43405, 10, -4 },
              { 58405, 10, -4 },
              { 81649, 10, -4 },
              { 89372, 10, -4 },
              { 38405, 10, -4 },
              { 53405, 10, -4 },
              { 43405, 10, -4 },
              { 28964, 10, -4 },
              { 24979, 10, -4 },
              { 54511, 10, -4 },
              { 50526, 10, -4 },
              { 24979, 10, -4 },
              { 28964, 10, -4 },
              { 50526, 10, -4 },
              { 54511, 10, -4 },
              { 3576, 10, -3 },
              { 4373, 10, -3 },
              { 37624, 10, -4 },
              { 33639, 10, -4 },
              { 50526, 10, -4 },
              { 54511, 10, -4 },
              { 72154, 10, -4 },
              { 66831, 10, -4 },
              { 61823, 10, -4 },
              { 67146, 10, -4 },
              { 83722, 10, -4 },
              { 78399, 10, -4 },
              { 7352, 10, -3 },
              { 64605, 10, -4 },
              { 75583, 10, -4 },
              { 82928, 10, -4 },
              { 87716, 10, -4 },
              { 90651, 10, -4 },
              { 95439, 10, -4 },
              { 88094, 10, -4 },
              { 32205, 10, -4 },
              { 56505, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                7,
                7,
                20,
                20,
                21,
                22,
                25,
                26
              },
              aid2 {
                16,
                20,
                16,
                21,
                21,
                22,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 45, 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 "2021.10.14"
        },
        value ival 5
      },
      {
        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 1
      },
      {
        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 7
      },
      {
        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 '00000371E07BB0000400000000000000000000000001600000003C40
0000000000005801F000001C00140000000808C1170433D0B7DC5000A1012662670082802D2112
A029D8A038749A8868A2C0D9D1942408689002C8C8271000000000008000040000200001000008
000040000000000000'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 "dimethyl-[3-[5-nitro-2-[2-(1-piperidyl)ethyl]benzimidazol-
1-yl]propyl]ammonium;chloride"
      },
      {
        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 "dimethyl-[3-[5-nitro-2-[2-(1-piperidinyl)ethyl]-1-benzimid
azolyl]propyl]ammonium;chloride"
      },
      {
        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 "dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol
-1-yl]propyl]azanium;chloride"
      },
      {
        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 "dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol
-1-yl]propyl]azanium;chloride"
      },
      {
        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 "dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol
-1-yl]propyl]azanium;chloride"
      },
      {
        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 "dimethyl-[3-[5-nitro-2-(2-piperidinoethyl)benzimidazol-1-y
l]propyl]ammonium;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H29N5O2.ClH/c1-21(2)10-6-13-23-18-8-7-16(24(25
)26)15-17(18)20-19(23)9-14-22-11-4-3-5-12-22;/h7-8,15H,3-6,9-14H2,1-2H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MSRIQQFGPMCYML-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "395.2088029"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H30ClN5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "395.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3.[C
l-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3.[C
l-]"
      },
      {
        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 { 713, 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 "395.2088029"
      }
    },
    count {
      heavy-atom 27,
      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 2,
      tautomers 2
    }
  }
}